SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Amelia-c44bf4df/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Amelia-c44bf4df/inputs/seq.fa: 1 curr_seq: _UAUUAAAAUUUUCAUCCAUUUGUAUUGUAAAAAACUUACAUGGCUAACAGAAUAAUCAGACAAUGAUUUGUGGCAUGCCACGUGUACAUCAUGCUGACAUACAUGAACUAGUUUUUAAUAGUAGAAAUGGAUAAAAUUUUUAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUUAAAAUUUUCAUCCAUUUGUAUUGUAAAAAACUUACAUGGCUAACAGAAUAAUCAGACAAUGAUUUGUGGCAUGCCACGUGUACAUCAUGCUGACAUACAUGAACUAGUUUUUAAUAGUAGAAAUGGAUAAAAUUUUUAACA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 145 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 730 n_atoms_counter: 730 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((((((((.(((((((((.((((((.......((((...((....(((((.....)))))..))....))))((((((..(((...)))..))))))........)))))).))))))))).)))))))))))))))_ nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 55, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 48, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 47, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 43, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 42, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 41, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 40, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 90, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 89, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 88, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 85, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 84, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 83, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 82, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 81, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 80, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 32, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 31, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 30, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 29, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 28, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 27, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 25, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 24, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 23, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 22, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 21, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 20, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 19, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 18, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 17, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 15, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 14, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 13, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 12, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 11, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 10, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 9, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 8, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 7, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 6, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 5, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 4, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 3, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 2, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 1, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 144 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 145.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Amelia-c44bf4df/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Amelia-c44bf4df/inputs/seq.fa: 1 curr_seq: _UAUUAAAAUUUUCAUCCAUUUGUAUUGUAAAAAACUUACAUGGCUAACAGAAUAAUCAGACAAUGAUUUGUGGCAUGCCACGUGUACAUCAUGCUGACAUACAUGAACUAGUUUUUAAUAGUAGAAAUGGAUAAAAUUUUUAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUUAAAAUUUUCAUCCAUUUGUAUUGUAAAAAACUUACAUGGCUAACAGAAUAAUCAGACAAUGAUUUGUGGCAUGCCACGUGUACAUCAUGCUGACAUACAUGAACUAGUUUUUAAUAGUAGAAAUGGAUAAAAUUUUUAACA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 145 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 730 n_atoms_counter: 730 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((((((((.(((((((((.((((((.......((((...((....(((((.....)))))..))....))))((((((..(((...)))..))))))........)))))).))))))))).)))))))))))))))_ nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 55, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 48, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 47, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 43, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 42, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 41, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 40, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 90, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 89, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 88, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 85, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 84, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 83, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 82, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 81, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 80, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 32, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 31, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 30, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 29, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 28, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 27, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 25, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 24, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 23, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 22, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 21, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 20, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 19, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 18, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 17, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 15, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 14, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 13, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 12, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 11, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 10, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 9, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 8, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 7, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 6, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 5, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 4, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 3, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 2, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 1, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 144 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 145.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Amelia-c44bf4df/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Amelia-c44bf4df/inputs/seq.fa: 1 curr_seq: _UAUUAAAAUUUUCAUCCAUUUGUAUUGUAAAAAACUUACAUGGCUAACAGAAUAAUCAGACAAUGAUUUGUGGCAUGCCACGUGUACAUCAUGCUGACAUACAUGAACUAGUUUUUAAUAGUAGAAAUGGAUAAAAUUUUUAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUUAAAAUUUUCAUCCAUUUGUAUUGUAAAAAACUUACAUGGCUAACAGAAUAAUCAGACAAUGAUUUGUGGCAUGCCACGUGUACAUCAUGCUGACAUACAUGAACUAGUUUUUAAUAGUAGAAAUGGAUAAAAUUUUUAACA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 145 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 730 n_atoms_counter: 730 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((((((((.(((((((((.((((((.......((((...((....(((((.....)))))..))....))))((((((..(((...)))..))))))........)))))).))))))))).)))))))))))))))_ nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 55, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 48, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 47, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 43, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 42, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 41, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 40, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 90, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 89, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 88, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 85, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 84, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 83, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 82, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 81, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 80, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 32, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 31, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 30, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 29, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 28, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 27, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 25, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 24, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 23, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 22, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 21, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 20, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 19, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 18, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 17, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 15, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 14, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 13, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 12, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 11, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 10, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 9, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 8, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 7, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 6, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 5, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 4, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 3, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 2, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 1, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 144 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 145.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Amelia-c44bf4df/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Amelia-c44bf4df/inputs/seq.fa: 1 curr_seq: _UAUUAAAAUUUUCAUCCAUUUGUAUUGUAAAAAACUUACAUGGCUAACAGAAUAAUCAGACAAUGAUUUGUGGCAUGCCACGUGUACAUCAUGCUGACAUACAUGAACUAGUUUUUAAUAGUAGAAAUGGAUAAAAUUUUUAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUUAAAAUUUUCAUCCAUUUGUAUUGUAAAAAACUUACAUGGCUAACAGAAUAAUCAGACAAUGAUUUGUGGCAUGCCACGUGUACAUCAUGCUGACAUACAUGAACUAGUUUUUAAUAGUAGAAAUGGAUAAAAUUUUUAACA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 145 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 730 n_atoms_counter: 730 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((((((((.(((((((((.((((((.......((((...((....(((((.....)))))..))....))))((((((..(((...)))..))))))........)))))).))))))))).)))))))))))))))_ nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 55, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 48, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 47, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 43, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 42, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 41, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 40, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 90, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 89, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 88, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 85, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 84, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 83, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 82, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 81, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 80, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 32, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 31, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 30, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 29, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 28, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 27, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 25, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 24, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 23, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 22, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 21, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 20, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 19, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 18, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 17, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 15, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 14, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 13, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 12, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 11, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 10, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 9, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 8, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 7, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 6, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 5, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 4, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 3, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 2, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 1, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 144 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 145.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Amelia-c44bf4df/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Amelia-c44bf4df/inputs/seq.fa: 1 curr_seq: _UAUUAAAAUUUUCAUCCAUUUGUAUUGUAAAAAACUUACAUGGCUAACAGAAUAAUCAGACAAUGAUUUGUGGCAUGCCACGUGUACAUCAUGCUGACAUACAUGAACUAGUUUUUAAUAGUAGAAAUGGAUAAAAUUUUUAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUUAAAAUUUUCAUCCAUUUGUAUUGUAAAAAACUUACAUGGCUAACAGAAUAAUCAGACAAUGAUUUGUGGCAUGCCACGUGUACAUCAUGCUGACAUACAUGAACUAGUUUUUAAUAGUAGAAAUGGAUAAAAUUUUUAACA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 145 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 730 n_atoms_counter: 730 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((((((((.(((((((((.((((((.......((((...((....(((((.....)))))..))....))))((((((..(((...)))..))))))........)))))).))))))))).)))))))))))))))_ nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 55, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 48, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 47, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 43, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 42, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 41, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 40, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 90, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 89, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 88, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 85, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 84, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 83, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 82, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 81, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 80, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 32, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 31, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 30, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 29, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 28, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 27, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 25, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 24, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 23, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 22, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 21, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 20, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 19, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 18, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 17, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 15, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 14, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 13, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 12, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 11, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 10, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 9, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 8, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 7, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 6, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 5, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 4, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 3, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 2, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 1, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 144 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 145.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Amelia-c44bf4df/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Amelia-c44bf4df/inputs/seq.fa: 1 curr_seq: _UAUUAAAAUUUUCAUCCAUUUGUAUUGUAAAAAACUUACAUGGCUAACAGAAUAAUCAGACAAUGAUUUGUGGCAUGCCACGUGUACAUCAUGCUGACAUACAUGAACUAGUUUUUAAUAGUAGAAAUGGAUAAAAUUUUUAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUUAAAAUUUUCAUCCAUUUGUAUUGUAAAAAACUUACAUGGCUAACAGAAUAAUCAGACAAUGAUUUGUGGCAUGCCACGUGUACAUCAUGCUGACAUACAUGAACUAGUUUUUAAUAGUAGAAAUGGAUAAAAUUUUUAACA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 145 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 730 n_atoms_counter: 730 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((((((((.(((((((((.((((((.......((((...((....(((((.....)))))..))....))))((((((..(((...)))..))))))........)))))).))))))))).)))))))))))))))_ nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 55, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 48, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 47, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 43, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 42, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 41, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 40, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 90, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 89, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 88, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 85, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 84, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 83, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 82, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 81, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 80, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 32, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 31, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 30, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 29, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 28, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 27, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 25, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 24, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 23, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 22, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 21, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 20, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 19, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 18, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 17, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 15, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 14, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 13, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 12, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 11, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 10, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 9, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 8, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 7, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 6, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 5, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 4, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 3, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 2, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 1, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 144 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 145.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Amelia-c44bf4df/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Amelia-c44bf4df/inputs/seq.fa: 1 curr_seq: _UAUUAAAAUUUUCAUCCAUUUGUAUUGUAAAAAACUUACAUGGCUAACAGAAUAAUCAGACAAUGAUUUGUGGCAUGCCACGUGUACAUCAUGCUGACAUACAUGAACUAGUUUUUAAUAGUAGAAAUGGAUAAAAUUUUUAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUUAAAAUUUUCAUCCAUUUGUAUUGUAAAAAACUUACAUGGCUAACAGAAUAAUCAGACAAUGAUUUGUGGCAUGCCACGUGUACAUCAUGCUGACAUACAUGAACUAGUUUUUAAUAGUAGAAAUGGAUAAAAUUUUUAACA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 145 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 730 n_atoms_counter: 730 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((((((((.(((((((((.((((((.......((((...((....(((((.....)))))..))....))))((((((..(((...)))..))))))........)))))).))))))))).)))))))))))))))_ nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 55, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 48, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 47, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 43, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 42, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 41, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 40, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 90, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 89, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 88, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 85, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 84, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 83, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 82, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 81, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 80, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 32, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 31, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 30, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 29, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 28, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 27, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 25, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 24, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 23, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 22, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 21, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 20, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 19, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 18, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 17, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 15, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 14, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 13, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 12, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 11, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 10, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 9, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 8, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 7, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 6, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 5, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 4, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 3, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 2, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 1, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 144 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 145.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Amelia-c44bf4df/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Amelia-c44bf4df/inputs/seq.fa: 1 curr_seq: _UAUUAAAAUUUUCAUCCAUUUGUAUUGUAAAAAACUUACAUGGCUAACAGAAUAAUCAGACAAUGAUUUGUGGCAUGCCACGUGUACAUCAUGCUGACAUACAUGAACUAGUUUUUAAUAGUAGAAAUGGAUAAAAUUUUUAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUUAAAAUUUUCAUCCAUUUGUAUUGUAAAAAACUUACAUGGCUAACAGAAUAAUCAGACAAUGAUUUGUGGCAUGCCACGUGUACAUCAUGCUGACAUACAUGAACUAGUUUUUAAUAGUAGAAAUGGAUAAAAUUUUUAACA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 145 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 730 n_atoms_counter: 730 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((((((((.(((((((((.((((((.......((((...((....(((((.....)))))..))....))))((((((..(((...)))..))))))........)))))).))))))))).)))))))))))))))_ nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 55, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 48, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 47, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 43, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 42, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 41, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 40, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 90, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 89, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 88, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 85, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 84, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 83, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 82, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 81, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 80, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 32, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 31, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 30, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 29, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 28, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 27, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 25, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 24, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 23, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 22, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 21, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 20, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 19, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 18, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 17, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 15, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 14, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 13, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 12, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 11, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 10, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 9, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 8, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 7, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 6, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 5, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 4, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 3, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 2, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 1, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 144 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 145.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Amelia-c44bf4df/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Amelia-c44bf4df/inputs/seq.fa: 1 curr_seq: _UAUUAAAAUUUUCAUCCAUUUGUAUUGUAAAAAACUUACAUGGCUAACAGAAUAAUCAGACAAUGAUUUGUGGCAUGCCACGUGUACAUCAUGCUGACAUACAUGAACUAGUUUUUAAUAGUAGAAAUGGAUAAAAUUUUUAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUUAAAAUUUUCAUCCAUUUGUAUUGUAAAAAACUUACAUGGCUAACAGAAUAAUCAGACAAUGAUUUGUGGCAUGCCACGUGUACAUCAUGCUGACAUACAUGAACUAGUUUUUAAUAGUAGAAAUGGAUAAAAUUUUUAACA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 145 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 730 n_atoms_counter: 730 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((((((((.(((((((((.((((((.......((((...((....(((((.....)))))..))....))))((((((..(((...)))..))))))........)))))).))))))))).)))))))))))))))_ nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 55, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 48, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 47, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 43, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 42, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 41, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 40, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 90, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 89, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 88, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 85, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 84, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 83, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 82, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 81, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 80, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 32, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 31, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 30, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 29, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 28, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 27, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 25, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 24, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 23, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 22, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 21, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 20, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 19, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 18, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 17, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 15, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 14, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 13, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 12, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 11, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 10, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 9, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 8, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 7, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 6, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 5, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 4, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 3, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 2, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 1, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 144 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 145.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Amelia-c44bf4df/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Amelia-c44bf4df/inputs/seq.fa: 1 curr_seq: _UAUUAAAAUUUUCAUCCAUUUGUAUUGUAAAAAACUUACAUGGCUAACAGAAUAAUCAGACAAUGAUUUGUGGCAUGCCACGUGUACAUCAUGCUGACAUACAUGAACUAGUUUUUAAUAGUAGAAAUGGAUAAAAUUUUUAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUUAAAAUUUUCAUCCAUUUGUAUUGUAAAAAACUUACAUGGCUAACAGAAUAAUCAGACAAUGAUUUGUGGCAUGCCACGUGUACAUCAUGCUGACAUACAUGAACUAGUUUUUAAUAGUAGAAAUGGAUAAAAUUUUUAACA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 145 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 730 n_atoms_counter: 730 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((((((((.(((((((((.((((((.......((((...((....(((((.....)))))..))....))))((((((..(((...)))..))))))........)))))).))))))))).)))))))))))))))_ nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 55, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 48, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 47, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 43, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 42, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 41, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 40, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 90, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 89, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 88, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 85, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 84, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 83, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 82, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 81, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 80, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 32, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 31, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 30, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 29, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 28, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 27, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 25, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 24, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 23, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 22, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 21, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 20, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 19, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 18, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 17, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 15, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 14, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 13, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 12, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 11, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 10, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 9, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 8, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 7, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 6, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 5, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 4, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 3, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 2, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 1, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 144 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 145.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -553.758223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.758223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.758223 (E_RNA) where: Base-Base interactions energy: 10.739 where: short stacking energy: 10.739 Base-Backbone interact. energy: -0.000 local terms energy: -564.497048 where: bonds (distance) C4'-P energy: -140.879 bonds (distance) P-C4' energy: -130.619 flat angles C4'-P-C4' energy: -106.463 flat angles P-C4'-P energy: -121.782 tors. eta vs tors. theta energy: -64.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -553.758223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.758223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.758223 (E_RNA) where: Base-Base interactions energy: 10.739 where: short stacking energy: 10.739 Base-Backbone interact. energy: -0.000 local terms energy: -564.497048 where: bonds (distance) C4'-P energy: -140.879 bonds (distance) P-C4' energy: -130.619 flat angles C4'-P-C4' energy: -106.463 flat angles P-C4'-P energy: -121.782 tors. eta vs tors. theta energy: -64.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -553.758223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.758223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.758223 (E_RNA) where: Base-Base interactions energy: 10.739 where: short stacking energy: 10.739 Base-Backbone interact. energy: -0.000 local terms energy: -564.497048 where: bonds (distance) C4'-P energy: -140.879 bonds (distance) P-C4' energy: -130.619 flat angles C4'-P-C4' energy: -106.463 flat angles P-C4'-P energy: -121.782 tors. eta vs tors. theta energy: -64.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -553.758223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.758223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.758223 (E_RNA) where: Base-Base interactions energy: 10.739 where: short stacking energy: 10.739 Base-Backbone interact. energy: -0.000 local terms energy: -564.497048 where: bonds (distance) C4'-P energy: -140.879 bonds (distance) P-C4' energy: -130.619 flat angles C4'-P-C4' energy: -106.463 flat angles P-C4'-P energy: -121.782 tors. eta vs tors. theta energy: -64.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -553.758223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.758223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.758223 (E_RNA) where: Base-Base interactions energy: 10.739 where: short stacking energy: 10.739 Base-Backbone interact. energy: -0.000 local terms energy: -564.497048 where: bonds (distance) C4'-P energy: -140.879 bonds (distance) P-C4' energy: -130.619 flat angles C4'-P-C4' energy: -106.463 flat angles P-C4'-P energy: -121.782 tors. eta vs tors. theta energy: -64.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -553.758223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.758223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.758223 (E_RNA) where: Base-Base interactions energy: 10.739 where: short stacking energy: 10.739 Base-Backbone interact. energy: -0.000 local terms energy: -564.497048 where: bonds (distance) C4'-P energy: -140.879 bonds (distance) P-C4' energy: -130.619 flat angles C4'-P-C4' energy: -106.463 flat angles P-C4'-P energy: -121.782 tors. eta vs tors. theta energy: -64.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -553.758223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.758223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.758223 (E_RNA) where: Base-Base interactions energy: 10.739 where: short stacking energy: 10.739 Base-Backbone interact. energy: -0.000 local terms energy: -564.497048 where: bonds (distance) C4'-P energy: -140.879 bonds (distance) P-C4' energy: -130.619 flat angles C4'-P-C4' energy: -106.463 flat angles P-C4'-P energy: -121.782 tors. eta vs tors. theta energy: -64.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -553.758223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.758223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.758223 (E_RNA) where: Base-Base interactions energy: 10.739 where: short stacking energy: 10.739 Base-Backbone interact. energy: -0.000 local terms energy: -564.497048 where: bonds (distance) C4'-P energy: -140.879 bonds (distance) P-C4' energy: -130.619 flat angles C4'-P-C4' energy: -106.463 flat angles P-C4'-P energy: -121.782 tors. eta vs tors. theta energy: -64.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -553.758223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.758223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.758223 (E_RNA) where: Base-Base interactions energy: 10.739 where: short stacking energy: 10.739 Base-Backbone interact. energy: -0.000 local terms energy: -564.497048 where: bonds (distance) C4'-P energy: -140.879 bonds (distance) P-C4' energy: -130.619 flat angles C4'-P-C4' energy: -106.463 flat angles P-C4'-P energy: -121.782 tors. eta vs tors. theta energy: -64.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -553.758223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.758223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.758223 (E_RNA) where: Base-Base interactions energy: 10.739 where: short stacking energy: 10.739 Base-Backbone interact. energy: -0.000 local terms energy: -564.497048 where: bonds (distance) C4'-P energy: -140.879 bonds (distance) P-C4' energy: -130.619 flat angles C4'-P-C4' energy: -106.463 flat angles P-C4'-P energy: -121.782 tors. eta vs tors. theta energy: -64.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -714.253118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.253118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.253118 (E_RNA) where: Base-Base interactions energy: -294.099 where: short stacking energy: -276.709 Base-Backbone interact. energy: -0.129 local terms energy: -420.025482 where: bonds (distance) C4'-P energy: -93.220 bonds (distance) P-C4' energy: -98.360 flat angles C4'-P-C4' energy: -101.077 flat angles P-C4'-P energy: -59.149 tors. eta vs tors. theta energy: -68.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -646.915754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.915754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.915754 (E_RNA) where: Base-Base interactions energy: -252.450 where: short stacking energy: -249.775 Base-Backbone interact. energy: -0.336 local terms energy: -394.129882 where: bonds (distance) C4'-P energy: -91.438 bonds (distance) P-C4' energy: -94.728 flat angles C4'-P-C4' energy: -85.540 flat angles P-C4'-P energy: -64.555 tors. eta vs tors. theta energy: -57.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -583.335664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.335664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.335664 (E_RNA) where: Base-Base interactions energy: -210.934 where: short stacking energy: -202.856 Base-Backbone interact. energy: 0.518 local terms energy: -372.919732 where: bonds (distance) C4'-P energy: -88.935 bonds (distance) P-C4' energy: -94.395 flat angles C4'-P-C4' energy: -81.507 flat angles P-C4'-P energy: -62.376 tors. eta vs tors. theta energy: -45.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -596.082585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.082585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.082585 (E_RNA) where: Base-Base interactions energy: -173.358 where: short stacking energy: -173.358 Base-Backbone interact. energy: -0.002 local terms energy: -422.723357 where: bonds (distance) C4'-P energy: -82.197 bonds (distance) P-C4' energy: -98.250 flat angles C4'-P-C4' energy: -83.418 flat angles P-C4'-P energy: -88.145 tors. eta vs tors. theta energy: -70.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -560.000290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.000290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.000290 (E_RNA) where: Base-Base interactions energy: -36.378 where: short stacking energy: -36.378 Base-Backbone interact. energy: -0.000 local terms energy: -523.622430 where: bonds (distance) C4'-P energy: -125.427 bonds (distance) P-C4' energy: -107.793 flat angles C4'-P-C4' energy: -105.283 flat angles P-C4'-P energy: -115.315 tors. eta vs tors. theta energy: -69.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -553.889132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.889132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.889132 (E_RNA) where: Base-Base interactions energy: 10.061 where: short stacking energy: 10.061 Base-Backbone interact. energy: -0.000 local terms energy: -563.949680 where: bonds (distance) C4'-P energy: -140.647 bonds (distance) P-C4' energy: -130.606 flat angles C4'-P-C4' energy: -105.869 flat angles P-C4'-P energy: -121.670 tors. eta vs tors. theta energy: -65.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -553.638062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.638062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.638062 (E_RNA) where: Base-Base interactions energy: 10.061 where: short stacking energy: 10.061 Base-Backbone interact. energy: -0.000 local terms energy: -563.698769 where: bonds (distance) C4'-P energy: -140.647 bonds (distance) P-C4' energy: -130.606 flat angles C4'-P-C4' energy: -105.581 flat angles P-C4'-P energy: -121.707 tors. eta vs tors. theta energy: -65.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -553.637904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.637904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.637904 (E_RNA) where: Base-Base interactions energy: 10.061 where: short stacking energy: 10.061 Base-Backbone interact. energy: -0.000 local terms energy: -563.698769 where: bonds (distance) C4'-P energy: -140.647 bonds (distance) P-C4' energy: -130.606 flat angles C4'-P-C4' energy: -105.581 flat angles P-C4'-P energy: -121.707 tors. eta vs tors. theta energy: -65.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -560.605048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.605048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.605048 (E_RNA) where: Base-Base interactions energy: -143.888 where: short stacking energy: -143.888 Base-Backbone interact. energy: -0.000 local terms energy: -416.716351 where: bonds (distance) C4'-P energy: -91.112 bonds (distance) P-C4' energy: -72.919 flat angles C4'-P-C4' energy: -99.716 flat angles P-C4'-P energy: -93.265 tors. eta vs tors. theta energy: -59.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -551.597442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.597442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.597442 (E_RNA) where: Base-Base interactions energy: 8.801 where: short stacking energy: 8.801 Base-Backbone interact. energy: -0.000 local terms energy: -560.398407 where: bonds (distance) C4'-P energy: -140.026 bonds (distance) P-C4' energy: -127.877 flat angles C4'-P-C4' energy: -106.165 flat angles P-C4'-P energy: -121.471 tors. eta vs tors. theta energy: -64.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -717.842539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.842539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.842539 (E_RNA) where: Base-Base interactions energy: -303.806 where: short stacking energy: -298.099 Base-Backbone interact. energy: -0.651 local terms energy: -413.385841 where: bonds (distance) C4'-P energy: -90.706 bonds (distance) P-C4' energy: -98.543 flat angles C4'-P-C4' energy: -95.295 flat angles P-C4'-P energy: -48.688 tors. eta vs tors. theta energy: -80.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -719.854939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.854939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.854939 (E_RNA) where: Base-Base interactions energy: -336.852 where: short stacking energy: -262.812 Base-Backbone interact. energy: -0.374 local terms energy: -382.628753 where: bonds (distance) C4'-P energy: -88.074 bonds (distance) P-C4' energy: -97.689 flat angles C4'-P-C4' energy: -83.332 flat angles P-C4'-P energy: -58.214 tors. eta vs tors. theta energy: -55.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -616.709978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.709978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.309978 (E_RNA) where: Base-Base interactions energy: -264.222 where: short stacking energy: -199.616 Base-Backbone interact. energy: 1.808 local terms energy: -339.895064 where: bonds (distance) C4'-P energy: -85.349 bonds (distance) P-C4' energy: -80.835 flat angles C4'-P-C4' energy: -88.269 flat angles P-C4'-P energy: -51.020 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -608.475487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.475487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.275487 (E_RNA) where: Base-Base interactions energy: -259.662 where: short stacking energy: -186.438 Base-Backbone interact. energy: -1.769 local terms energy: -330.844505 where: bonds (distance) C4'-P energy: -91.783 bonds (distance) P-C4' energy: -82.060 flat angles C4'-P-C4' energy: -76.625 flat angles P-C4'-P energy: -49.447 tors. eta vs tors. theta energy: -30.929 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -517.148659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.148659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.148659 (E_RNA) where: Base-Base interactions energy: -208.110 where: short stacking energy: -166.335 Base-Backbone interact. energy: -2.433 local terms energy: -297.605387 where: bonds (distance) C4'-P energy: -74.712 bonds (distance) P-C4' energy: -62.865 flat angles C4'-P-C4' energy: -83.716 flat angles P-C4'-P energy: -55.269 tors. eta vs tors. theta energy: -21.044 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -683.908937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.908937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.708937 (E_RNA) where: Base-Base interactions energy: -298.299 where: short stacking energy: -133.127 Base-Backbone interact. energy: 1.924 local terms energy: -290.333928 where: bonds (distance) C4'-P energy: -78.903 bonds (distance) P-C4' energy: -82.643 flat angles C4'-P-C4' energy: -72.677 flat angles P-C4'-P energy: -40.209 tors. eta vs tors. theta energy: -15.902 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -435.595140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.595140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.595140 (E_RNA) where: Base-Base interactions energy: -158.343 where: short stacking energy: -100.858 Base-Backbone interact. energy: 2.044 local terms energy: -270.296149 where: bonds (distance) C4'-P energy: -85.785 bonds (distance) P-C4' energy: -98.149 flat angles C4'-P-C4' energy: -66.034 flat angles P-C4'-P energy: -33.361 tors. eta vs tors. theta energy: 13.033 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -775.865763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.865763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.865763 (E_RNA) where: Base-Base interactions energy: -335.204 where: short stacking energy: -168.907 Base-Backbone interact. energy: -0.834 local terms energy: -295.827741 where: bonds (distance) C4'-P energy: -78.350 bonds (distance) P-C4' energy: -81.703 flat angles C4'-P-C4' energy: -64.804 flat angles P-C4'-P energy: -50.722 tors. eta vs tors. theta energy: -20.248 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -361.706118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.706118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.906118 (E_RNA) where: Base-Base interactions energy: -131.477 where: short stacking energy: -90.978 Base-Backbone interact. energy: 0.173 local terms energy: -228.602475 where: bonds (distance) C4'-P energy: -74.711 bonds (distance) P-C4' energy: -79.118 flat angles C4'-P-C4' energy: -69.997 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: 22.210 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -499.360308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.360308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.760308 (E_RNA) where: Base-Base interactions energy: -203.024 where: short stacking energy: -119.887 Base-Backbone interact. energy: 1.247 local terms energy: -248.983291 where: bonds (distance) C4'-P energy: -73.439 bonds (distance) P-C4' energy: -77.016 flat angles C4'-P-C4' energy: -61.270 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -1.571 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -796.080894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.080894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.480894 (E_RNA) where: Base-Base interactions energy: -420.424 where: short stacking energy: -265.949 Base-Backbone interact. energy: -0.656 local terms energy: -371.401835 where: bonds (distance) C4'-P energy: -87.918 bonds (distance) P-C4' energy: -78.102 flat angles C4'-P-C4' energy: -96.788 flat angles P-C4'-P energy: -51.156 tors. eta vs tors. theta energy: -57.438 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -737.791613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.791613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.991613 (E_RNA) where: Base-Base interactions energy: -333.094 where: short stacking energy: -245.647 Base-Backbone interact. energy: 0.506 local terms energy: -394.402962 where: bonds (distance) C4'-P energy: -91.930 bonds (distance) P-C4' energy: -88.984 flat angles C4'-P-C4' energy: -91.795 flat angles P-C4'-P energy: -56.405 tors. eta vs tors. theta energy: -65.289 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -757.225690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.225690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.825690 (E_RNA) where: Base-Base interactions energy: -379.848 where: short stacking energy: -237.961 Base-Backbone interact. energy: -3.128 local terms energy: -350.849782 where: bonds (distance) C4'-P energy: -70.742 bonds (distance) P-C4' energy: -90.198 flat angles C4'-P-C4' energy: -95.637 flat angles P-C4'-P energy: -46.538 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -668.960809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.960809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.960809 (E_RNA) where: Base-Base interactions energy: -347.317 where: short stacking energy: -176.668 Base-Backbone interact. energy: -0.675 local terms energy: -320.968379 where: bonds (distance) C4'-P energy: -80.718 bonds (distance) P-C4' energy: -89.976 flat angles C4'-P-C4' energy: -94.461 flat angles P-C4'-P energy: -48.290 tors. eta vs tors. theta energy: -7.523 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -852.676095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.676095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.476095 (E_RNA) where: Base-Base interactions energy: -422.345 where: short stacking energy: -212.010 Base-Backbone interact. energy: -1.177 local terms energy: -304.954813 where: bonds (distance) C4'-P energy: -80.729 bonds (distance) P-C4' energy: -83.697 flat angles C4'-P-C4' energy: -74.689 flat angles P-C4'-P energy: -36.740 tors. eta vs tors. theta energy: -29.101 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -597.429755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.429755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.029755 (E_RNA) where: Base-Base interactions energy: -277.834 where: short stacking energy: -138.010 Base-Backbone interact. energy: -0.950 local terms energy: -277.245658 where: bonds (distance) C4'-P energy: -74.589 bonds (distance) P-C4' energy: -89.382 flat angles C4'-P-C4' energy: -72.629 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -8.026 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -1018.274898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.274898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.874898 (E_RNA) where: Base-Base interactions energy: -526.573 where: short stacking energy: -193.815 Base-Backbone interact. energy: 0.009 local terms energy: -279.310758 where: bonds (distance) C4'-P energy: -69.994 bonds (distance) P-C4' energy: -76.596 flat angles C4'-P-C4' energy: -55.688 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: -212.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -493.644866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.644866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.444866 (E_RNA) where: Base-Base interactions energy: -191.454 where: short stacking energy: -121.881 Base-Backbone interact. energy: 2.259 local terms energy: -279.249824 where: bonds (distance) C4'-P energy: -75.459 bonds (distance) P-C4' energy: -78.700 flat angles C4'-P-C4' energy: -71.888 flat angles P-C4'-P energy: -49.984 tors. eta vs tors. theta energy: -3.219 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -712.740515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.740515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.340515 (E_RNA) where: Base-Base interactions energy: -337.473 where: short stacking energy: -170.485 Base-Backbone interact. energy: 2.522 local terms energy: -264.390358 where: bonds (distance) C4'-P energy: -59.310 bonds (distance) P-C4' energy: -73.659 flat angles C4'-P-C4' energy: -69.617 flat angles P-C4'-P energy: -44.454 tors. eta vs tors. theta energy: -17.350 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -456.363513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.363513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.963513 (E_RNA) where: Base-Base interactions energy: -199.436 where: short stacking energy: -67.515 Base-Backbone interact. energy: -2.078 local terms energy: -204.448828 where: bonds (distance) C4'-P energy: -72.684 bonds (distance) P-C4' energy: -56.876 flat angles C4'-P-C4' energy: -53.252 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: 6.830 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -984.843566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.843566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.643566 (E_RNA) where: Base-Base interactions energy: -548.991 where: short stacking energy: -291.107 Base-Backbone interact. energy: -4.095 local terms energy: -406.557073 where: bonds (distance) C4'-P energy: -99.774 bonds (distance) P-C4' energy: -92.070 flat angles C4'-P-C4' energy: -97.726 flat angles P-C4'-P energy: -51.272 tors. eta vs tors. theta energy: -65.715 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -964.774870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.774870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.174870 (E_RNA) where: Base-Base interactions energy: -541.292 where: short stacking energy: -277.852 Base-Backbone interact. energy: -0.484 local terms energy: -383.399054 where: bonds (distance) C4'-P energy: -76.410 bonds (distance) P-C4' energy: -99.178 flat angles C4'-P-C4' energy: -98.530 flat angles P-C4'-P energy: -53.308 tors. eta vs tors. theta energy: -55.972 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -729.989181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.989181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.189181 (E_RNA) where: Base-Base interactions energy: -359.564 where: short stacking energy: -260.000 Base-Backbone interact. energy: -1.493 local terms energy: -367.132177 where: bonds (distance) C4'-P energy: -81.649 bonds (distance) P-C4' energy: -92.570 flat angles C4'-P-C4' energy: -82.180 flat angles P-C4'-P energy: -49.763 tors. eta vs tors. theta energy: -60.970 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1104.616480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.616480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.216480 (E_RNA) where: Base-Base interactions energy: -611.029 where: short stacking energy: -276.157 Base-Backbone interact. energy: -0.236 local terms energy: -343.951512 where: bonds (distance) C4'-P energy: -71.543 bonds (distance) P-C4' energy: -80.209 flat angles C4'-P-C4' energy: -75.269 flat angles P-C4'-P energy: -43.511 tors. eta vs tors. theta energy: -73.420 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -558.785395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.785395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.785395 (E_RNA) where: Base-Base interactions energy: -244.577 where: short stacking energy: -163.711 Base-Backbone interact. energy: -1.909 local terms energy: -312.299745 where: bonds (distance) C4'-P energy: -83.215 bonds (distance) P-C4' energy: -85.499 flat angles C4'-P-C4' energy: -79.765 flat angles P-C4'-P energy: -50.721 tors. eta vs tors. theta energy: -13.098 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1201.069975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.069975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.069975 (E_RNA) where: Base-Base interactions energy: -599.032 where: short stacking energy: -237.724 Base-Backbone interact. energy: -0.768 local terms energy: -376.269615 where: bonds (distance) C4'-P energy: -77.749 bonds (distance) P-C4' energy: -79.221 flat angles C4'-P-C4' energy: -89.621 flat angles P-C4'-P energy: -52.580 tors. eta vs tors. theta energy: -77.099 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -578.123734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.123734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.923734 (E_RNA) where: Base-Base interactions energy: -261.294 where: short stacking energy: -122.890 Base-Backbone interact. energy: -1.061 local terms energy: -272.568805 where: bonds (distance) C4'-P energy: -73.195 bonds (distance) P-C4' energy: -75.360 flat angles C4'-P-C4' energy: -65.122 flat angles P-C4'-P energy: -49.015 tors. eta vs tors. theta energy: -9.877 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -818.898003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.898003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.498003 (E_RNA) where: Base-Base interactions energy: -392.113 where: short stacking energy: -165.286 Base-Backbone interact. energy: -0.844 local terms energy: -285.541590 where: bonds (distance) C4'-P energy: -77.623 bonds (distance) P-C4' energy: -66.939 flat angles C4'-P-C4' energy: -82.643 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -24.471 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -444.280241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.280241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.080241 (E_RNA) where: Base-Base interactions energy: -169.320 where: short stacking energy: -105.843 Base-Backbone interact. energy: -0.459 local terms energy: -249.301546 where: bonds (distance) C4'-P energy: -74.591 bonds (distance) P-C4' energy: -75.560 flat angles C4'-P-C4' energy: -51.472 flat angles P-C4'-P energy: -36.815 tors. eta vs tors. theta energy: -10.863 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -473.156465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.156465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.556465 (E_RNA) where: Base-Base interactions energy: -196.746 where: short stacking energy: -92.155 Base-Backbone interact. energy: 2.639 local terms energy: -230.449586 where: bonds (distance) C4'-P energy: -78.110 bonds (distance) P-C4' energy: -90.196 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -40.133 tors. eta vs tors. theta energy: 12.421 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1121.440658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.440658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.440658 (E_RNA) where: Base-Base interactions energy: -666.296 where: short stacking energy: -300.488 Base-Backbone interact. energy: -0.841 local terms energy: -391.303765 where: bonds (distance) C4'-P energy: -82.881 bonds (distance) P-C4' energy: -93.872 flat angles C4'-P-C4' energy: -89.494 flat angles P-C4'-P energy: -57.882 tors. eta vs tors. theta energy: -67.174 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1041.110733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.110733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.510733 (E_RNA) where: Base-Base interactions energy: -595.464 where: short stacking energy: -258.134 Base-Backbone interact. energy: -0.849 local terms energy: -378.197618 where: bonds (distance) C4'-P energy: -82.842 bonds (distance) P-C4' energy: -89.771 flat angles C4'-P-C4' energy: -84.011 flat angles P-C4'-P energy: -58.430 tors. eta vs tors. theta energy: -63.144 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1265.232533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.232533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.832533 (E_RNA) where: Base-Base interactions energy: -712.731 where: short stacking energy: -291.492 Base-Backbone interact. energy: -0.286 local terms energy: -384.815890 where: bonds (distance) C4'-P energy: -90.928 bonds (distance) P-C4' energy: -80.043 flat angles C4'-P-C4' energy: -91.034 flat angles P-C4'-P energy: -39.888 tors. eta vs tors. theta energy: -82.924 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -665.203465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.203465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.203465 (E_RNA) where: Base-Base interactions energy: -312.294 where: short stacking energy: -210.273 Base-Backbone interact. energy: 1.706 local terms energy: -336.615648 where: bonds (distance) C4'-P energy: -87.102 bonds (distance) P-C4' energy: -88.034 flat angles C4'-P-C4' energy: -83.353 flat angles P-C4'-P energy: -48.321 tors. eta vs tors. theta energy: -29.805 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1364.322290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.322290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.922290 (E_RNA) where: Base-Base interactions energy: -744.770 where: short stacking energy: -292.664 Base-Backbone interact. energy: -1.629 local terms energy: -360.523440 where: bonds (distance) C4'-P energy: -72.275 bonds (distance) P-C4' energy: -80.738 flat angles C4'-P-C4' energy: -78.541 flat angles P-C4'-P energy: -48.908 tors. eta vs tors. theta energy: -80.061 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -601.713026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.713026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.313026 (E_RNA) where: Base-Base interactions energy: -275.072 where: short stacking energy: -142.190 Base-Backbone interact. energy: -0.797 local terms energy: -293.444222 where: bonds (distance) C4'-P energy: -71.771 bonds (distance) P-C4' energy: -66.376 flat angles C4'-P-C4' energy: -84.475 flat angles P-C4'-P energy: -53.028 tors. eta vs tors. theta energy: -17.794 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1014.762007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.762007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.962007 (E_RNA) where: Base-Base interactions energy: -535.916 where: short stacking energy: -219.022 Base-Backbone interact. energy: -2.832 local terms energy: -303.213333 where: bonds (distance) C4'-P energy: -76.513 bonds (distance) P-C4' energy: -71.913 flat angles C4'-P-C4' energy: -72.776 flat angles P-C4'-P energy: -40.919 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -566.663213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.663213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.263213 (E_RNA) where: Base-Base interactions energy: -220.990 where: short stacking energy: -130.183 Base-Backbone interact. energy: 0.554 local terms energy: -295.827109 where: bonds (distance) C4'-P energy: -82.272 bonds (distance) P-C4' energy: -87.248 flat angles C4'-P-C4' energy: -76.495 flat angles P-C4'-P energy: -38.216 tors. eta vs tors. theta energy: -11.597 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -465.786561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.786561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.986561 (E_RNA) where: Base-Base interactions energy: -205.272 where: short stacking energy: -104.043 Base-Backbone interact. energy: -0.169 local terms energy: -231.545629 where: bonds (distance) C4'-P energy: -63.289 bonds (distance) P-C4' energy: -62.408 flat angles C4'-P-C4' energy: -75.960 flat angles P-C4'-P energy: -40.961 tors. eta vs tors. theta energy: 11.071 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -412.635681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.635681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.035681 (E_RNA) where: Base-Base interactions energy: -158.079 where: short stacking energy: -99.083 Base-Backbone interact. energy: -1.182 local terms energy: -231.774573 where: bonds (distance) C4'-P energy: -78.357 bonds (distance) P-C4' energy: -61.886 flat angles C4'-P-C4' energy: -71.193 flat angles P-C4'-P energy: -37.708 tors. eta vs tors. theta energy: 17.370 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1180.409001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.409001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.809001 (E_RNA) where: Base-Base interactions energy: -695.542 where: short stacking energy: -279.635 Base-Backbone interact. energy: -2.741 local terms energy: -397.525744 where: bonds (distance) C4'-P energy: -94.425 bonds (distance) P-C4' energy: -89.220 flat angles C4'-P-C4' energy: -89.150 flat angles P-C4'-P energy: -57.870 tors. eta vs tors. theta energy: -66.861 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1362.778825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.778825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.778825 (E_RNA) where: Base-Base interactions energy: -771.825 where: short stacking energy: -314.211 Base-Backbone interact. energy: -1.277 local terms energy: -418.677068 where: bonds (distance) C4'-P energy: -87.355 bonds (distance) P-C4' energy: -92.248 flat angles C4'-P-C4' energy: -87.792 flat angles P-C4'-P energy: -58.984 tors. eta vs tors. theta energy: -92.297 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1076.169961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.169961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.169961 (E_RNA) where: Base-Base interactions energy: -636.107 where: short stacking energy: -269.965 Base-Backbone interact. energy: 3.561 local terms energy: -380.624078 where: bonds (distance) C4'-P energy: -75.046 bonds (distance) P-C4' energy: -91.058 flat angles C4'-P-C4' energy: -88.379 flat angles P-C4'-P energy: -65.043 tors. eta vs tors. theta energy: -61.099 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1426.642547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.642547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.642547 (E_RNA) where: Base-Base interactions energy: -753.747 where: short stacking energy: -269.227 Base-Backbone interact. energy: 0.384 local terms energy: -376.279653 where: bonds (distance) C4'-P energy: -82.454 bonds (distance) P-C4' energy: -95.376 flat angles C4'-P-C4' energy: -65.203 flat angles P-C4'-P energy: -64.301 tors. eta vs tors. theta energy: -68.945 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -695.454159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.454159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.254159 (E_RNA) where: Base-Base interactions energy: -326.303 where: short stacking energy: -188.014 Base-Backbone interact. energy: -1.840 local terms energy: -324.111150 where: bonds (distance) C4'-P energy: -88.245 bonds (distance) P-C4' energy: -85.168 flat angles C4'-P-C4' energy: -73.012 flat angles P-C4'-P energy: -56.748 tors. eta vs tors. theta energy: -20.939 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1089.510895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.510895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.710895 (E_RNA) where: Base-Base interactions energy: -569.346 where: short stacking energy: -248.865 Base-Backbone interact. energy: -1.083 local terms energy: -346.281841 where: bonds (distance) C4'-P energy: -72.118 bonds (distance) P-C4' energy: -85.160 flat angles C4'-P-C4' energy: -77.489 flat angles P-C4'-P energy: -54.036 tors. eta vs tors. theta energy: -57.480 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -553.616133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.616133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.016133 (E_RNA) where: Base-Base interactions energy: -254.916 where: short stacking energy: -141.927 Base-Backbone interact. energy: -2.486 local terms energy: -274.614792 where: bonds (distance) C4'-P energy: -74.174 bonds (distance) P-C4' energy: -71.521 flat angles C4'-P-C4' energy: -79.826 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -17.741 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -580.417390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.417390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.417390 (E_RNA) where: Base-Base interactions energy: -251.016 where: short stacking energy: -145.026 Base-Backbone interact. energy: 0.644 local terms energy: -276.045011 where: bonds (distance) C4'-P energy: -72.498 bonds (distance) P-C4' energy: -79.956 flat angles C4'-P-C4' energy: -73.368 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -14.657 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -595.373989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.373989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.773989 (E_RNA) where: Base-Base interactions energy: -280.822 where: short stacking energy: -129.253 Base-Backbone interact. energy: 3.071 local terms energy: -251.023414 where: bonds (distance) C4'-P energy: -63.061 bonds (distance) P-C4' energy: -75.339 flat angles C4'-P-C4' energy: -65.375 flat angles P-C4'-P energy: -41.623 tors. eta vs tors. theta energy: -5.626 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -441.105216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.105216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.305216 (E_RNA) where: Base-Base interactions energy: -189.557 where: short stacking energy: -115.081 Base-Backbone interact. energy: -0.127 local terms energy: -222.621847 where: bonds (distance) C4'-P energy: -63.577 bonds (distance) P-C4' energy: -68.446 flat angles C4'-P-C4' energy: -65.455 flat angles P-C4'-P energy: -43.477 tors. eta vs tors. theta energy: 18.333 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1346.471296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.471296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.871296 (E_RNA) where: Base-Base interactions energy: -752.060 where: short stacking energy: -310.362 Base-Backbone interact. energy: 1.220 local terms energy: -430.031071 where: bonds (distance) C4'-P energy: -94.330 bonds (distance) P-C4' energy: -90.510 flat angles C4'-P-C4' energy: -93.399 flat angles P-C4'-P energy: -61.512 tors. eta vs tors. theta energy: -90.279 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1168.143304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.143304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.943304 (E_RNA) where: Base-Base interactions energy: -695.481 where: short stacking energy: -280.596 Base-Backbone interact. energy: -3.069 local terms energy: -372.393449 where: bonds (distance) C4'-P energy: -77.512 bonds (distance) P-C4' energy: -88.964 flat angles C4'-P-C4' energy: -84.317 flat angles P-C4'-P energy: -52.418 tors. eta vs tors. theta energy: -69.183 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1494.102925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.102925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.102925 (E_RNA) where: Base-Base interactions energy: -841.633 where: short stacking energy: -302.258 Base-Backbone interact. energy: -0.716 local terms energy: -381.753877 where: bonds (distance) C4'-P energy: -76.007 bonds (distance) P-C4' energy: -91.542 flat angles C4'-P-C4' energy: -82.261 flat angles P-C4'-P energy: -47.165 tors. eta vs tors. theta energy: -84.778 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1016.400635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.400635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.600635 (E_RNA) where: Base-Base interactions energy: -578.483 where: short stacking energy: -269.328 Base-Backbone interact. energy: -2.513 local terms energy: -379.605096 where: bonds (distance) C4'-P energy: -83.902 bonds (distance) P-C4' energy: -86.831 flat angles C4'-P-C4' energy: -79.617 flat angles P-C4'-P energy: -62.695 tors. eta vs tors. theta energy: -66.560 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1187.664021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.664021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.264021 (E_RNA) where: Base-Base interactions energy: -639.147 where: short stacking energy: -263.635 Base-Backbone interact. energy: 0.269 local terms energy: -345.386238 where: bonds (distance) C4'-P energy: -70.842 bonds (distance) P-C4' energy: -80.315 flat angles C4'-P-C4' energy: -82.155 flat angles P-C4'-P energy: -43.827 tors. eta vs tors. theta energy: -68.247 Dist. restrs. and SS energy: -203.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -623.009276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.009276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.409276 (E_RNA) where: Base-Base interactions energy: -292.960 where: short stacking energy: -163.357 Base-Backbone interact. energy: 1.662 local terms energy: -283.111672 where: bonds (distance) C4'-P energy: -71.857 bonds (distance) P-C4' energy: -85.498 flat angles C4'-P-C4' energy: -68.305 flat angles P-C4'-P energy: -40.538 tors. eta vs tors. theta energy: -16.914 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -661.905181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.905181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.505181 (E_RNA) where: Base-Base interactions energy: -319.943 where: short stacking energy: -167.269 Base-Backbone interact. energy: 1.421 local terms energy: -274.982519 where: bonds (distance) C4'-P energy: -61.584 bonds (distance) P-C4' energy: -79.653 flat angles C4'-P-C4' energy: -67.559 flat angles P-C4'-P energy: -52.404 tors. eta vs tors. theta energy: -13.782 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -557.331788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.331788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.131788 (E_RNA) where: Base-Base interactions energy: -253.479 where: short stacking energy: -141.902 Base-Backbone interact. energy: 8.782 local terms energy: -278.434497 where: bonds (distance) C4'-P energy: -85.672 bonds (distance) P-C4' energy: -71.855 flat angles C4'-P-C4' energy: -73.479 flat angles P-C4'-P energy: -42.734 tors. eta vs tors. theta energy: -4.695 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -690.078554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.078554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.278554 (E_RNA) where: Base-Base interactions energy: -320.724 where: short stacking energy: -147.123 Base-Backbone interact. energy: 1.147 local terms energy: -278.701341 where: bonds (distance) C4'-P energy: -74.758 bonds (distance) P-C4' energy: -69.660 flat angles C4'-P-C4' energy: -77.717 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -27.549 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -412.045042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.045042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.045042 (E_RNA) where: Base-Base interactions energy: -142.587 where: short stacking energy: -111.107 Base-Backbone interact. energy: 0.089 local terms energy: -251.547069 where: bonds (distance) C4'-P energy: -82.791 bonds (distance) P-C4' energy: -71.821 flat angles C4'-P-C4' energy: -58.176 flat angles P-C4'-P energy: -42.154 tors. eta vs tors. theta energy: 3.395 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/Amelia-c44bf4df_01 ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1369.662170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.662170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.262170 (E_RNA) where: Base-Base interactions energy: -769.206 where: short stacking energy: -339.125 Base-Backbone interact. energy: -3.401 local terms energy: -420.654668 where: bonds (distance) C4'-P energy: -92.569 bonds (distance) P-C4' energy: -90.275 flat angles C4'-P-C4' energy: -90.085 flat angles P-C4'-P energy: -59.797 tors. eta vs tors. theta energy: -87.929 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1554.138230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.138230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.938230 (E_RNA) where: Base-Base interactions energy: -895.167 where: short stacking energy: -345.609 Base-Backbone interact. energy: -0.560 local terms energy: -408.211473 where: bonds (distance) C4'-P energy: -97.739 bonds (distance) P-C4' energy: -78.331 flat angles C4'-P-C4' energy: -85.706 flat angles P-C4'-P energy: -51.220 tors. eta vs tors. theta energy: -95.216 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1191.748981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.748981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.948981 (E_RNA) where: Base-Base interactions energy: -691.994 where: short stacking energy: -279.337 Base-Backbone interact. energy: -0.689 local terms energy: -398.265112 where: bonds (distance) C4'-P energy: -91.215 bonds (distance) P-C4' energy: -92.841 flat angles C4'-P-C4' energy: -79.562 flat angles P-C4'-P energy: -61.771 tors. eta vs tors. theta energy: -72.877 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1248.404366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.404366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.004366 (E_RNA) where: Base-Base interactions energy: -681.131 where: short stacking energy: -291.876 Base-Backbone interact. energy: 2.738 local terms energy: -384.611690 where: bonds (distance) C4'-P energy: -79.637 bonds (distance) P-C4' energy: -88.542 flat angles C4'-P-C4' energy: -85.373 flat angles P-C4'-P energy: -64.972 tors. eta vs tors. theta energy: -66.088 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -964.092455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.092455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.492455 (E_RNA) where: Base-Base interactions energy: -544.103 where: short stacking energy: -237.647 Base-Backbone interact. energy: -1.756 local terms energy: -351.633606 where: bonds (distance) C4'-P energy: -74.342 bonds (distance) P-C4' energy: -86.646 flat angles C4'-P-C4' energy: -89.056 flat angles P-C4'-P energy: -55.187 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -781.710875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.710875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.710875 (E_RNA) where: Base-Base interactions energy: -370.398 where: short stacking energy: -188.106 Base-Backbone interact. energy: -1.554 local terms energy: -337.758694 where: bonds (distance) C4'-P energy: -83.336 bonds (distance) P-C4' energy: -83.239 flat angles C4'-P-C4' energy: -80.579 flat angles P-C4'-P energy: -51.137 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -620.481534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.481534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.681534 (E_RNA) where: Base-Base interactions energy: -285.218 where: short stacking energy: -164.698 Base-Backbone interact. energy: 0.827 local terms energy: -280.290950 where: bonds (distance) C4'-P energy: -83.152 bonds (distance) P-C4' energy: -71.836 flat angles C4'-P-C4' energy: -70.459 flat angles P-C4'-P energy: -46.131 tors. eta vs tors. theta energy: -8.713 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -841.227405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.227405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.827405 (E_RNA) where: Base-Base interactions energy: -444.646 where: short stacking energy: -178.398 Base-Backbone interact. energy: -2.380 local terms energy: -298.801617 where: bonds (distance) C4'-P energy: -78.728 bonds (distance) P-C4' energy: -77.790 flat angles C4'-P-C4' energy: -61.415 flat angles P-C4'-P energy: -50.845 tors. eta vs tors. theta energy: -30.024 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -555.802162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.802162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.602162 (E_RNA) where: Base-Base interactions energy: -269.366 where: short stacking energy: -140.591 Base-Backbone interact. energy: -1.483 local terms energy: -250.752737 where: bonds (distance) C4'-P energy: -61.202 bonds (distance) P-C4' energy: -70.321 flat angles C4'-P-C4' energy: -72.821 flat angles P-C4'-P energy: -51.488 tors. eta vs tors. theta energy: 5.079 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -389.273861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.273861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.873861 (E_RNA) where: Base-Base interactions energy: -148.576 where: short stacking energy: -100.293 Base-Backbone interact. energy: -2.547 local terms energy: -214.751542 where: bonds (distance) C4'-P energy: -63.868 bonds (distance) P-C4' energy: -72.955 flat angles C4'-P-C4' energy: -66.562 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: 17.957 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1619.393037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.393037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.193037 (E_RNA) where: Base-Base interactions energy: -937.130 where: short stacking energy: -349.006 Base-Backbone interact. energy: -0.340 local terms energy: -413.722405 where: bonds (distance) C4'-P energy: -96.224 bonds (distance) P-C4' energy: -77.998 flat angles C4'-P-C4' energy: -89.516 flat angles P-C4'-P energy: -51.239 tors. eta vs tors. theta energy: -98.745 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1351.698703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.698703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.898703 (E_RNA) where: Base-Base interactions energy: -772.726 where: short stacking energy: -324.327 Base-Backbone interact. energy: -0.281 local terms energy: -414.891412 where: bonds (distance) C4'-P energy: -92.214 bonds (distance) P-C4' energy: -78.146 flat angles C4'-P-C4' energy: -96.215 flat angles P-C4'-P energy: -71.071 tors. eta vs tors. theta energy: -77.245 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1361.719188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.719188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.519188 (E_RNA) where: Base-Base interactions energy: -736.619 where: short stacking energy: -322.622 Base-Backbone interact. energy: -1.903 local terms energy: -408.997189 where: bonds (distance) C4'-P energy: -80.142 bonds (distance) P-C4' energy: -95.560 flat angles C4'-P-C4' energy: -88.982 flat angles P-C4'-P energy: -58.422 tors. eta vs tors. theta energy: -85.891 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1150.630588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.630588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.630588 (E_RNA) where: Base-Base interactions energy: -676.742 where: short stacking energy: -262.568 Base-Backbone interact. energy: 1.649 local terms energy: -358.538433 where: bonds (distance) C4'-P energy: -90.507 bonds (distance) P-C4' energy: -75.357 flat angles C4'-P-C4' energy: -79.518 flat angles P-C4'-P energy: -55.510 tors. eta vs tors. theta energy: -57.646 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -980.296213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.296213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.696213 (E_RNA) where: Base-Base interactions energy: -541.294 where: short stacking energy: -256.002 Base-Backbone interact. energy: -0.476 local terms energy: -371.926883 where: bonds (distance) C4'-P energy: -83.948 bonds (distance) P-C4' energy: -89.948 flat angles C4'-P-C4' energy: -95.713 flat angles P-C4'-P energy: -41.537 tors. eta vs tors. theta energy: -60.782 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -756.530075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.530075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.730075 (E_RNA) where: Base-Base interactions energy: -343.171 where: short stacking energy: -209.195 Base-Backbone interact. energy: -0.223 local terms energy: -339.335700 where: bonds (distance) C4'-P energy: -77.042 bonds (distance) P-C4' energy: -83.609 flat angles C4'-P-C4' energy: -81.559 flat angles P-C4'-P energy: -59.613 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -948.059518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.059518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.659518 (E_RNA) where: Base-Base interactions energy: -507.752 where: short stacking energy: -225.796 Base-Backbone interact. energy: -2.157 local terms energy: -297.750167 where: bonds (distance) C4'-P energy: -69.169 bonds (distance) P-C4' energy: -67.573 flat angles C4'-P-C4' energy: -74.770 flat angles P-C4'-P energy: -36.940 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -593.039044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.039044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.439044 (E_RNA) where: Base-Base interactions energy: -280.956 where: short stacking energy: -157.664 Base-Backbone interact. energy: 0.903 local terms energy: -273.386763 where: bonds (distance) C4'-P energy: -74.807 bonds (distance) P-C4' energy: -72.954 flat angles C4'-P-C4' energy: -69.915 flat angles P-C4'-P energy: -41.034 tors. eta vs tors. theta energy: -14.677 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -559.601971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.601971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.801971 (E_RNA) where: Base-Base interactions energy: -252.371 where: short stacking energy: -123.696 Base-Backbone interact. energy: -1.480 local terms energy: -276.951721 where: bonds (distance) C4'-P energy: -89.273 bonds (distance) P-C4' energy: -80.513 flat angles C4'-P-C4' energy: -78.284 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -2.822 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -431.586053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.586053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.786053 (E_RNA) where: Base-Base interactions energy: -160.020 where: short stacking energy: -100.650 Base-Backbone interact. energy: -1.287 local terms energy: -232.478605 where: bonds (distance) C4'-P energy: -82.890 bonds (distance) P-C4' energy: -78.379 flat angles C4'-P-C4' energy: -62.144 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: 10.992 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1634.768990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.768990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.568990 (E_RNA) where: Base-Base interactions energy: -918.384 where: short stacking energy: -366.617 Base-Backbone interact. energy: -1.400 local terms energy: -437.785659 where: bonds (distance) C4'-P energy: -90.172 bonds (distance) P-C4' energy: -91.504 flat angles C4'-P-C4' energy: -100.215 flat angles P-C4'-P energy: -55.350 tors. eta vs tors. theta energy: -100.545 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1389.751741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.751741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.951741 (E_RNA) where: Base-Base interactions energy: -739.492 where: short stacking energy: -340.181 Base-Backbone interact. energy: 1.181 local terms energy: -433.640911 where: bonds (distance) C4'-P energy: -92.247 bonds (distance) P-C4' energy: -90.589 flat angles C4'-P-C4' energy: -95.464 flat angles P-C4'-P energy: -58.581 tors. eta vs tors. theta energy: -96.759 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1339.514906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.514906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.314906 (E_RNA) where: Base-Base interactions energy: -732.957 where: short stacking energy: -293.074 Base-Backbone interact. energy: -1.477 local terms energy: -390.880485 where: bonds (distance) C4'-P energy: -74.880 bonds (distance) P-C4' energy: -92.327 flat angles C4'-P-C4' energy: -89.920 flat angles P-C4'-P energy: -56.794 tors. eta vs tors. theta energy: -76.960 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1118.094757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.094757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.894757 (E_RNA) where: Base-Base interactions energy: -616.988 where: short stacking energy: -248.293 Base-Backbone interact. energy: 0.613 local terms energy: -377.519478 where: bonds (distance) C4'-P energy: -91.820 bonds (distance) P-C4' energy: -83.578 flat angles C4'-P-C4' energy: -84.129 flat angles P-C4'-P energy: -59.640 tors. eta vs tors. theta energy: -58.352 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -994.251559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.251559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.251559 (E_RNA) where: Base-Base interactions energy: -593.867 where: short stacking energy: -300.660 Base-Backbone interact. energy: -1.009 local terms energy: -336.376151 where: bonds (distance) C4'-P energy: -86.366 bonds (distance) P-C4' energy: -74.153 flat angles C4'-P-C4' energy: -73.080 flat angles P-C4'-P energy: -48.472 tors. eta vs tors. theta energy: -54.305 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1099.807958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.807958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.807958 (E_RNA) where: Base-Base interactions energy: -622.469 where: short stacking energy: -261.911 Base-Backbone interact. energy: -0.576 local terms energy: -305.762676 where: bonds (distance) C4'-P energy: -75.235 bonds (distance) P-C4' energy: -70.695 flat angles C4'-P-C4' energy: -59.946 flat angles P-C4'-P energy: -42.385 tors. eta vs tors. theta energy: -57.501 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -728.181712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.181712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.981712 (E_RNA) where: Base-Base interactions energy: -362.336 where: short stacking energy: -188.636 Base-Backbone interact. energy: 1.038 local terms energy: -287.683732 where: bonds (distance) C4'-P energy: -63.820 bonds (distance) P-C4' energy: -86.726 flat angles C4'-P-C4' energy: -79.512 flat angles P-C4'-P energy: -36.192 tors. eta vs tors. theta energy: -21.433 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -635.561318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.561318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.961318 (E_RNA) where: Base-Base interactions energy: -310.131 where: short stacking energy: -159.171 Base-Backbone interact. energy: -1.059 local terms energy: -284.770885 where: bonds (distance) C4'-P energy: -74.979 bonds (distance) P-C4' energy: -76.928 flat angles C4'-P-C4' energy: -64.587 flat angles P-C4'-P energy: -48.065 tors. eta vs tors. theta energy: -20.212 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -551.536007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.536007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.136007 (E_RNA) where: Base-Base interactions energy: -224.281 where: short stacking energy: -130.117 Base-Backbone interact. energy: -1.647 local terms energy: -257.207775 where: bonds (distance) C4'-P energy: -79.917 bonds (distance) P-C4' energy: -80.743 flat angles C4'-P-C4' energy: -54.626 flat angles P-C4'-P energy: -41.399 tors. eta vs tors. theta energy: -0.523 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -415.349936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.349936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.749936 (E_RNA) where: Base-Base interactions energy: -145.473 where: short stacking energy: -93.246 Base-Backbone interact. energy: 2.840 local terms energy: -251.117382 where: bonds (distance) C4'-P energy: -70.888 bonds (distance) P-C4' energy: -85.678 flat angles C4'-P-C4' energy: -71.082 flat angles P-C4'-P energy: -45.296 tors. eta vs tors. theta energy: 21.827 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1613.960559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.960559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.160559 (E_RNA) where: Base-Base interactions energy: -924.291 where: short stacking energy: -366.299 Base-Backbone interact. energy: -1.225 local terms energy: -407.644181 where: bonds (distance) C4'-P energy: -68.727 bonds (distance) P-C4' energy: -87.844 flat angles C4'-P-C4' energy: -84.780 flat angles P-C4'-P energy: -62.817 tors. eta vs tors. theta energy: -103.475 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1436.981788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.981788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.981788 (E_RNA) where: Base-Base interactions energy: -802.853 where: short stacking energy: -331.457 Base-Backbone interact. energy: -1.779 local terms energy: -416.350060 where: bonds (distance) C4'-P energy: -85.565 bonds (distance) P-C4' energy: -82.486 flat angles C4'-P-C4' energy: -99.118 flat angles P-C4'-P energy: -57.942 tors. eta vs tors. theta energy: -91.239 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1355.096358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.096358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.096358 (E_RNA) where: Base-Base interactions energy: -777.100 where: short stacking energy: -301.598 Base-Backbone interact. energy: -3.653 local terms energy: -385.342813 where: bonds (distance) C4'-P energy: -81.289 bonds (distance) P-C4' energy: -89.459 flat angles C4'-P-C4' energy: -90.909 flat angles P-C4'-P energy: -41.020 tors. eta vs tors. theta energy: -82.666 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1137.790759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.790759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.390759 (E_RNA) where: Base-Base interactions energy: -620.722 where: short stacking energy: -255.696 Base-Backbone interact. energy: -2.020 local terms energy: -383.648354 where: bonds (distance) C4'-P energy: -91.247 bonds (distance) P-C4' energy: -94.934 flat angles C4'-P-C4' energy: -86.899 flat angles P-C4'-P energy: -50.071 tors. eta vs tors. theta energy: -60.498 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1201.772188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.772188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.172188 (E_RNA) where: Base-Base interactions energy: -654.245 where: short stacking energy: -272.617 Base-Backbone interact. energy: -2.912 local terms energy: -379.014927 where: bonds (distance) C4'-P energy: -97.637 bonds (distance) P-C4' energy: -90.883 flat angles C4'-P-C4' energy: -82.124 flat angles P-C4'-P energy: -53.933 tors. eta vs tors. theta energy: -54.437 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -981.741292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.741292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.941292 (E_RNA) where: Base-Base interactions energy: -546.214 where: short stacking energy: -244.965 Base-Backbone interact. energy: 0.218 local terms energy: -343.945328 where: bonds (distance) C4'-P energy: -81.597 bonds (distance) P-C4' energy: -72.848 flat angles C4'-P-C4' energy: -78.351 flat angles P-C4'-P energy: -52.246 tors. eta vs tors. theta energy: -58.903 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -675.375068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.375068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.175068 (E_RNA) where: Base-Base interactions energy: -339.953 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.490 local terms energy: -291.731931 where: bonds (distance) C4'-P energy: -75.362 bonds (distance) P-C4' energy: -82.256 flat angles C4'-P-C4' energy: -73.991 flat angles P-C4'-P energy: -50.006 tors. eta vs tors. theta energy: -10.117 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -666.378322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.378322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.978322 (E_RNA) where: Base-Base interactions energy: -311.094 where: short stacking energy: -140.602 Base-Backbone interact. energy: -4.102 local terms energy: -273.782340 where: bonds (distance) C4'-P energy: -74.114 bonds (distance) P-C4' energy: -79.056 flat angles C4'-P-C4' energy: -72.320 flat angles P-C4'-P energy: -45.340 tors. eta vs tors. theta energy: -2.952 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -646.816494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.816494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.816494 (E_RNA) where: Base-Base interactions energy: -318.429 where: short stacking energy: -147.404 Base-Backbone interact. energy: -1.872 local terms energy: -245.515853 where: bonds (distance) C4'-P energy: -59.366 bonds (distance) P-C4' energy: -58.750 flat angles C4'-P-C4' energy: -67.795 flat angles P-C4'-P energy: -51.672 tors. eta vs tors. theta energy: -7.933 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -421.645639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.645639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.245639 (E_RNA) where: Base-Base interactions energy: -159.797 where: short stacking energy: -89.558 Base-Backbone interact. energy: 2.896 local terms energy: -223.344838 where: bonds (distance) C4'-P energy: -67.650 bonds (distance) P-C4' energy: -77.960 flat angles C4'-P-C4' energy: -71.729 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: 23.956 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1633.229730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.229730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.429730 (E_RNA) where: Base-Base interactions energy: -924.863 where: short stacking energy: -375.103 Base-Backbone interact. energy: -0.949 local terms energy: -426.617994 where: bonds (distance) C4'-P energy: -91.824 bonds (distance) P-C4' energy: -84.699 flat angles C4'-P-C4' energy: -95.696 flat angles P-C4'-P energy: -50.285 tors. eta vs tors. theta energy: -104.114 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1445.917599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.917599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.917599 (E_RNA) where: Base-Base interactions energy: -814.855 where: short stacking energy: -339.286 Base-Backbone interact. energy: -0.620 local terms energy: -414.442387 where: bonds (distance) C4'-P energy: -89.084 bonds (distance) P-C4' energy: -92.194 flat angles C4'-P-C4' energy: -97.726 flat angles P-C4'-P energy: -42.795 tors. eta vs tors. theta energy: -92.643 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1406.177217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.177217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.177217 (E_RNA) where: Base-Base interactions energy: -801.357 where: short stacking energy: -313.728 Base-Backbone interact. energy: 0.373 local terms energy: -389.193238 where: bonds (distance) C4'-P energy: -92.011 bonds (distance) P-C4' energy: -84.980 flat angles C4'-P-C4' energy: -84.773 flat angles P-C4'-P energy: -50.979 tors. eta vs tors. theta energy: -76.450 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1295.472244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.472244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.472244 (E_RNA) where: Base-Base interactions energy: -711.359 where: short stacking energy: -311.131 Base-Backbone interact. energy: -1.963 local terms energy: -402.150360 where: bonds (distance) C4'-P energy: -75.353 bonds (distance) P-C4' energy: -81.444 flat angles C4'-P-C4' energy: -97.872 flat angles P-C4'-P energy: -65.467 tors. eta vs tors. theta energy: -82.013 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1058.520883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.520883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.920883 (E_RNA) where: Base-Base interactions energy: -581.244 where: short stacking energy: -236.857 Base-Backbone interact. energy: -0.373 local terms energy: -356.304717 where: bonds (distance) C4'-P energy: -81.506 bonds (distance) P-C4' energy: -84.244 flat angles C4'-P-C4' energy: -85.649 flat angles P-C4'-P energy: -48.718 tors. eta vs tors. theta energy: -56.187 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1039.080728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.080728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.480728 (E_RNA) where: Base-Base interactions energy: -586.089 where: short stacking energy: -259.170 Base-Backbone interact. energy: 1.684 local terms energy: -352.075376 where: bonds (distance) C4'-P energy: -81.657 bonds (distance) P-C4' energy: -71.551 flat angles C4'-P-C4' energy: -75.876 flat angles P-C4'-P energy: -48.706 tors. eta vs tors. theta energy: -74.285 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -678.832622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.832622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.232622 (E_RNA) where: Base-Base interactions energy: -329.734 where: short stacking energy: -169.949 Base-Backbone interact. energy: -2.826 local terms energy: -297.672110 where: bonds (distance) C4'-P energy: -77.718 bonds (distance) P-C4' energy: -79.910 flat angles C4'-P-C4' energy: -78.991 flat angles P-C4'-P energy: -42.387 tors. eta vs tors. theta energy: -18.667 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -805.469579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.469579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.669579 (E_RNA) where: Base-Base interactions energy: -350.829 where: short stacking energy: -165.266 Base-Backbone interact. energy: 5.820 local terms energy: -332.660319 where: bonds (distance) C4'-P energy: -80.220 bonds (distance) P-C4' energy: -89.067 flat angles C4'-P-C4' energy: -83.657 flat angles P-C4'-P energy: -49.554 tors. eta vs tors. theta energy: -30.162 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -622.653696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.653696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.253696 (E_RNA) where: Base-Base interactions energy: -310.013 where: short stacking energy: -131.734 Base-Backbone interact. energy: 3.812 local terms energy: -239.052777 where: bonds (distance) C4'-P energy: -72.807 bonds (distance) P-C4' energy: -71.268 flat angles C4'-P-C4' energy: -59.090 flat angles P-C4'-P energy: -42.889 tors. eta vs tors. theta energy: 7.001 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -441.832227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.832227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.232227 (E_RNA) where: Base-Base interactions energy: -202.956 where: short stacking energy: -101.501 Base-Backbone interact. energy: -0.012 local terms energy: -199.263641 where: bonds (distance) C4'-P energy: -72.736 bonds (distance) P-C4' energy: -73.621 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: 16.471 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1642.790542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.790542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.390542 (E_RNA) where: Base-Base interactions energy: -938.381 where: short stacking energy: -355.013 Base-Backbone interact. energy: -0.276 local terms energy: -428.733966 where: bonds (distance) C4'-P energy: -86.950 bonds (distance) P-C4' energy: -97.074 flat angles C4'-P-C4' energy: -91.621 flat angles P-C4'-P energy: -60.288 tors. eta vs tors. theta energy: -92.802 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1480.476251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.476251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.676251 (E_RNA) where: Base-Base interactions energy: -814.274 where: short stacking energy: -332.426 Base-Backbone interact. energy: 3.301 local terms energy: -442.703727 where: bonds (distance) C4'-P energy: -92.412 bonds (distance) P-C4' energy: -93.488 flat angles C4'-P-C4' energy: -86.097 flat angles P-C4'-P energy: -67.629 tors. eta vs tors. theta energy: -103.077 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1426.042304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.042304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.042304 (E_RNA) where: Base-Base interactions energy: -811.356 where: short stacking energy: -328.680 Base-Backbone interact. energy: -0.264 local terms energy: -389.421961 where: bonds (distance) C4'-P energy: -84.191 bonds (distance) P-C4' energy: -83.033 flat angles C4'-P-C4' energy: -79.203 flat angles P-C4'-P energy: -60.186 tors. eta vs tors. theta energy: -82.810 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1337.445862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.445862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.845862 (E_RNA) where: Base-Base interactions energy: -728.133 where: short stacking energy: -328.341 Base-Backbone interact. energy: 0.379 local terms energy: -426.091616 where: bonds (distance) C4'-P energy: -93.069 bonds (distance) P-C4' energy: -88.693 flat angles C4'-P-C4' energy: -86.601 flat angles P-C4'-P energy: -59.996 tors. eta vs tors. theta energy: -97.732 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1148.077890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.077890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.677890 (E_RNA) where: Base-Base interactions energy: -629.745 where: short stacking energy: -263.423 Base-Backbone interact. energy: 1.289 local terms energy: -361.221318 where: bonds (distance) C4'-P energy: -87.416 bonds (distance) P-C4' energy: -73.824 flat angles C4'-P-C4' energy: -88.131 flat angles P-C4'-P energy: -46.187 tors. eta vs tors. theta energy: -65.664 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1052.357085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.357085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.557085 (E_RNA) where: Base-Base interactions energy: -589.407 where: short stacking energy: -270.441 Base-Backbone interact. energy: -1.589 local terms energy: -360.561193 where: bonds (distance) C4'-P energy: -67.967 bonds (distance) P-C4' energy: -83.684 flat angles C4'-P-C4' energy: -81.542 flat angles P-C4'-P energy: -52.710 tors. eta vs tors. theta energy: -74.658 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -981.577427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.577427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.377427 (E_RNA) where: Base-Base interactions energy: -478.500 where: short stacking energy: -229.455 Base-Backbone interact. energy: 4.557 local terms energy: -338.434270 where: bonds (distance) C4'-P energy: -84.843 bonds (distance) P-C4' energy: -90.563 flat angles C4'-P-C4' energy: -69.535 flat angles P-C4'-P energy: -52.907 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -663.425704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.425704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.225704 (E_RNA) where: Base-Base interactions energy: -314.337 where: short stacking energy: -166.800 Base-Backbone interact. energy: -0.478 local terms energy: -305.410480 where: bonds (distance) C4'-P energy: -74.962 bonds (distance) P-C4' energy: -86.455 flat angles C4'-P-C4' energy: -73.347 flat angles P-C4'-P energy: -61.434 tors. eta vs tors. theta energy: -9.213 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -583.079254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.079254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.079254 (E_RNA) where: Base-Base interactions energy: -257.865 where: short stacking energy: -132.458 Base-Backbone interact. energy: 2.474 local terms energy: -264.688398 where: bonds (distance) C4'-P energy: -79.891 bonds (distance) P-C4' energy: -90.574 flat angles C4'-P-C4' energy: -60.148 flat angles P-C4'-P energy: -38.368 tors. eta vs tors. theta energy: 4.293 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -636.475488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.475488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.675488 (E_RNA) where: Base-Base interactions energy: -294.141 where: short stacking energy: -107.227 Base-Backbone interact. energy: -0.454 local terms energy: -250.080240 where: bonds (distance) C4'-P energy: -67.692 bonds (distance) P-C4' energy: -84.840 flat angles C4'-P-C4' energy: -60.034 flat angles P-C4'-P energy: -42.997 tors. eta vs tors. theta energy: 5.483 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1641.310182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.310182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.710182 (E_RNA) where: Base-Base interactions energy: -944.213 where: short stacking energy: -351.569 Base-Backbone interact. energy: -1.603 local terms energy: -421.894493 where: bonds (distance) C4'-P energy: -87.959 bonds (distance) P-C4' energy: -80.340 flat angles C4'-P-C4' energy: -95.486 flat angles P-C4'-P energy: -60.220 tors. eta vs tors. theta energy: -97.889 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1449.042142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.042142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.442142 (E_RNA) where: Base-Base interactions energy: -828.965 where: short stacking energy: -344.659 Base-Backbone interact. energy: 2.124 local terms energy: -402.601087 where: bonds (distance) C4'-P energy: -86.309 bonds (distance) P-C4' energy: -89.688 flat angles C4'-P-C4' energy: -87.552 flat angles P-C4'-P energy: -53.990 tors. eta vs tors. theta energy: -85.062 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1373.637658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.637658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.037658 (E_RNA) where: Base-Base interactions energy: -767.376 where: short stacking energy: -308.884 Base-Backbone interact. energy: -1.165 local terms energy: -385.495974 where: bonds (distance) C4'-P energy: -82.814 bonds (distance) P-C4' energy: -79.204 flat angles C4'-P-C4' energy: -97.580 flat angles P-C4'-P energy: -40.859 tors. eta vs tors. theta energy: -85.040 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1362.867766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.867766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.667766 (E_RNA) where: Base-Base interactions energy: -782.296 where: short stacking energy: -339.192 Base-Backbone interact. energy: -2.508 local terms energy: -390.863500 where: bonds (distance) C4'-P energy: -80.492 bonds (distance) P-C4' energy: -85.123 flat angles C4'-P-C4' energy: -81.622 flat angles P-C4'-P energy: -44.496 tors. eta vs tors. theta energy: -99.129 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1180.945851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.945851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.945851 (E_RNA) where: Base-Base interactions energy: -682.954 where: short stacking energy: -235.087 Base-Backbone interact. energy: 1.425 local terms energy: -337.417201 where: bonds (distance) C4'-P energy: -71.181 bonds (distance) P-C4' energy: -72.839 flat angles C4'-P-C4' energy: -87.210 flat angles P-C4'-P energy: -48.719 tors. eta vs tors. theta energy: -57.467 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1098.437546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.437546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.037546 (E_RNA) where: Base-Base interactions energy: -619.892 where: short stacking energy: -284.853 Base-Backbone interact. energy: 7.640 local terms energy: -381.785411 where: bonds (distance) C4'-P energy: -91.100 bonds (distance) P-C4' energy: -89.896 flat angles C4'-P-C4' energy: -79.247 flat angles P-C4'-P energy: -55.530 tors. eta vs tors. theta energy: -66.012 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1011.600529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.600529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.200529 (E_RNA) where: Base-Base interactions energy: -531.797 where: short stacking energy: -228.677 Base-Backbone interact. energy: 0.518 local terms energy: -303.920967 where: bonds (distance) C4'-P energy: -60.425 bonds (distance) P-C4' energy: -85.342 flat angles C4'-P-C4' energy: -72.986 flat angles P-C4'-P energy: -47.770 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -671.414109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.414109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.814109 (E_RNA) where: Base-Base interactions energy: -347.805 where: short stacking energy: -166.435 Base-Backbone interact. energy: 0.329 local terms energy: -266.337626 where: bonds (distance) C4'-P energy: -68.667 bonds (distance) P-C4' energy: -72.000 flat angles C4'-P-C4' energy: -64.356 flat angles P-C4'-P energy: -43.037 tors. eta vs tors. theta energy: -18.278 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -595.930560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.930560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.730560 (E_RNA) where: Base-Base interactions energy: -281.137 where: short stacking energy: -133.348 Base-Backbone interact. energy: -1.405 local terms energy: -243.189037 where: bonds (distance) C4'-P energy: -63.727 bonds (distance) P-C4' energy: -77.995 flat angles C4'-P-C4' energy: -70.136 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: 1.059 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -671.379714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.379714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.179714 (E_RNA) where: Base-Base interactions energy: -309.200 where: short stacking energy: -151.285 Base-Backbone interact. energy: 0.291 local terms energy: -265.270574 where: bonds (distance) C4'-P energy: -73.374 bonds (distance) P-C4' energy: -78.409 flat angles C4'-P-C4' energy: -63.051 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -16.569 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1648.282454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.282454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.282454 (E_RNA) where: Base-Base interactions energy: -916.066 where: short stacking energy: -365.407 Base-Backbone interact. energy: -2.595 local terms energy: -450.620613 where: bonds (distance) C4'-P energy: -90.953 bonds (distance) P-C4' energy: -83.351 flat angles C4'-P-C4' energy: -94.497 flat angles P-C4'-P energy: -71.937 tors. eta vs tors. theta energy: -109.883 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1522.538393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.538393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.338393 (E_RNA) where: Base-Base interactions energy: -868.119 where: short stacking energy: -362.403 Base-Backbone interact. energy: -1.073 local terms energy: -439.146217 where: bonds (distance) C4'-P energy: -94.201 bonds (distance) P-C4' energy: -90.888 flat angles C4'-P-C4' energy: -95.430 flat angles P-C4'-P energy: -63.802 tors. eta vs tors. theta energy: -94.825 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1409.494868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.494868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.494868 (E_RNA) where: Base-Base interactions energy: -780.033 where: short stacking energy: -326.167 Base-Backbone interact. energy: -2.425 local terms energy: -420.036807 where: bonds (distance) C4'-P energy: -81.380 bonds (distance) P-C4' energy: -100.146 flat angles C4'-P-C4' energy: -89.783 flat angles P-C4'-P energy: -58.051 tors. eta vs tors. theta energy: -90.677 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1337.687873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.687873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.487873 (E_RNA) where: Base-Base interactions energy: -763.182 where: short stacking energy: -304.664 Base-Backbone interact. energy: 1.650 local terms energy: -397.955641 where: bonds (distance) C4'-P energy: -95.458 bonds (distance) P-C4' energy: -78.216 flat angles C4'-P-C4' energy: -84.218 flat angles P-C4'-P energy: -62.643 tors. eta vs tors. theta energy: -77.421 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1276.111821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.111821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.111821 (E_RNA) where: Base-Base interactions energy: -772.737 where: short stacking energy: -295.616 Base-Backbone interact. energy: 0.857 local terms energy: -360.231562 where: bonds (distance) C4'-P energy: -80.373 bonds (distance) P-C4' energy: -69.280 flat angles C4'-P-C4' energy: -77.813 flat angles P-C4'-P energy: -48.966 tors. eta vs tors. theta energy: -83.801 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1101.944353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.944353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.944353 (E_RNA) where: Base-Base interactions energy: -599.977 where: short stacking energy: -267.692 Base-Backbone interact. energy: -0.962 local terms energy: -393.005503 where: bonds (distance) C4'-P energy: -77.089 bonds (distance) P-C4' energy: -88.623 flat angles C4'-P-C4' energy: -88.502 flat angles P-C4'-P energy: -62.929 tors. eta vs tors. theta energy: -75.863 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1065.056633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.056633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.056633 (E_RNA) where: Base-Base interactions energy: -529.820 where: short stacking energy: -233.509 Base-Backbone interact. energy: 1.510 local terms energy: -356.747125 where: bonds (distance) C4'-P energy: -64.294 bonds (distance) P-C4' energy: -92.306 flat angles C4'-P-C4' energy: -77.558 flat angles P-C4'-P energy: -58.704 tors. eta vs tors. theta energy: -63.884 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -690.838275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.838275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.038275 (E_RNA) where: Base-Base interactions energy: -349.857 where: short stacking energy: -151.520 Base-Backbone interact. energy: -0.549 local terms energy: -284.631600 where: bonds (distance) C4'-P energy: -76.669 bonds (distance) P-C4' energy: -70.314 flat angles C4'-P-C4' energy: -71.256 flat angles P-C4'-P energy: -40.869 tors. eta vs tors. theta energy: -25.524 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -726.100716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.100716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.700716 (E_RNA) where: Base-Base interactions energy: -338.855 where: short stacking energy: -139.243 Base-Backbone interact. energy: 0.333 local terms energy: -283.178362 where: bonds (distance) C4'-P energy: -69.512 bonds (distance) P-C4' energy: -86.304 flat angles C4'-P-C4' energy: -71.136 flat angles P-C4'-P energy: -41.945 tors. eta vs tors. theta energy: -14.281 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -614.060754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.060754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.460754 (E_RNA) where: Base-Base interactions energy: -300.965 where: short stacking energy: -150.538 Base-Backbone interact. energy: 1.959 local terms energy: -230.454684 where: bonds (distance) C4'-P energy: -69.649 bonds (distance) P-C4' energy: -65.631 flat angles C4'-P-C4' energy: -50.792 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -9.034 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1654.296546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.296546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.496546 (E_RNA) where: Base-Base interactions energy: -933.787 where: short stacking energy: -368.951 Base-Backbone interact. energy: -1.891 local terms energy: -437.818864 where: bonds (distance) C4'-P energy: -83.690 bonds (distance) P-C4' energy: -94.801 flat angles C4'-P-C4' energy: -88.982 flat angles P-C4'-P energy: -65.762 tors. eta vs tors. theta energy: -104.583 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1538.154601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.154601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.354601 (E_RNA) where: Base-Base interactions energy: -899.395 where: short stacking energy: -370.339 Base-Backbone interact. energy: -2.041 local terms energy: -409.918779 where: bonds (distance) C4'-P energy: -68.114 bonds (distance) P-C4' energy: -83.027 flat angles C4'-P-C4' energy: -84.896 flat angles P-C4'-P energy: -69.345 tors. eta vs tors. theta energy: -104.537 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1437.428936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.428936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.428936 (E_RNA) where: Base-Base interactions energy: -806.347 where: short stacking energy: -318.907 Base-Backbone interact. energy: -2.389 local terms energy: -403.693280 where: bonds (distance) C4'-P energy: -88.134 bonds (distance) P-C4' energy: -84.427 flat angles C4'-P-C4' energy: -99.506 flat angles P-C4'-P energy: -44.405 tors. eta vs tors. theta energy: -87.221 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1348.765808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.765808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.965808 (E_RNA) where: Base-Base interactions energy: -754.968 where: short stacking energy: -306.043 Base-Backbone interact. energy: -2.530 local terms energy: -409.467612 where: bonds (distance) C4'-P energy: -80.640 bonds (distance) P-C4' energy: -91.492 flat angles C4'-P-C4' energy: -91.780 flat angles P-C4'-P energy: -53.623 tors. eta vs tors. theta energy: -91.933 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1303.025411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.025411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.825411 (E_RNA) where: Base-Base interactions energy: -796.844 where: short stacking energy: -300.607 Base-Backbone interact. energy: -0.179 local terms energy: -327.802476 where: bonds (distance) C4'-P energy: -69.315 bonds (distance) P-C4' energy: -71.152 flat angles C4'-P-C4' energy: -77.126 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -79.946 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1077.706318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.706318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.506318 (E_RNA) where: Base-Base interactions energy: -616.692 where: short stacking energy: -259.266 Base-Backbone interact. energy: -3.141 local terms energy: -351.673143 where: bonds (distance) C4'-P energy: -77.436 bonds (distance) P-C4' energy: -82.960 flat angles C4'-P-C4' energy: -82.191 flat angles P-C4'-P energy: -44.209 tors. eta vs tors. theta energy: -64.877 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1143.317930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.317930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.917930 (E_RNA) where: Base-Base interactions energy: -601.726 where: short stacking energy: -269.783 Base-Backbone interact. energy: 0.297 local terms energy: -347.488992 where: bonds (distance) C4'-P energy: -80.612 bonds (distance) P-C4' energy: -82.706 flat angles C4'-P-C4' energy: -83.270 flat angles P-C4'-P energy: -42.698 tors. eta vs tors. theta energy: -58.203 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -768.804257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.804257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.204257 (E_RNA) where: Base-Base interactions energy: -358.330 where: short stacking energy: -153.584 Base-Backbone interact. energy: -2.771 local terms energy: -296.103774 where: bonds (distance) C4'-P energy: -82.301 bonds (distance) P-C4' energy: -75.960 flat angles C4'-P-C4' energy: -80.502 flat angles P-C4'-P energy: -54.077 tors. eta vs tors. theta energy: -3.264 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -692.117905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.117905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.117905 (E_RNA) where: Base-Base interactions energy: -355.094 where: short stacking energy: -160.530 Base-Backbone interact. energy: 2.845 local terms energy: -285.869077 where: bonds (distance) C4'-P energy: -67.766 bonds (distance) P-C4' energy: -78.412 flat angles C4'-P-C4' energy: -73.072 flat angles P-C4'-P energy: -46.826 tors. eta vs tors. theta energy: -19.794 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -686.279508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.279508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.079508 (E_RNA) where: Base-Base interactions energy: -331.523 where: short stacking energy: -148.104 Base-Backbone interact. energy: -0.027 local terms energy: -257.528822 where: bonds (distance) C4'-P energy: -60.156 bonds (distance) P-C4' energy: -68.179 flat angles C4'-P-C4' energy: -87.710 flat angles P-C4'-P energy: -39.619 tors. eta vs tors. theta energy: -1.866 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1640.379495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.379495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.179495 (E_RNA) where: Base-Base interactions energy: -896.091 where: short stacking energy: -351.449 Base-Backbone interact. energy: -0.412 local terms energy: -466.675717 where: bonds (distance) C4'-P energy: -89.463 bonds (distance) P-C4' energy: -95.251 flat angles C4'-P-C4' energy: -97.987 flat angles P-C4'-P energy: -63.148 tors. eta vs tors. theta energy: -120.826 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1575.688772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.688772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.088772 (E_RNA) where: Base-Base interactions energy: -897.875 where: short stacking energy: -337.298 Base-Backbone interact. energy: -3.179 local terms energy: -428.034872 where: bonds (distance) C4'-P energy: -97.720 bonds (distance) P-C4' energy: -93.504 flat angles C4'-P-C4' energy: -77.519 flat angles P-C4'-P energy: -57.681 tors. eta vs tors. theta energy: -101.611 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1447.489061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.489061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.889061 (E_RNA) where: Base-Base interactions energy: -850.439 where: short stacking energy: -320.109 Base-Backbone interact. energy: -1.695 local terms energy: -384.754858 where: bonds (distance) C4'-P energy: -81.618 bonds (distance) P-C4' energy: -83.622 flat angles C4'-P-C4' energy: -90.815 flat angles P-C4'-P energy: -52.006 tors. eta vs tors. theta energy: -76.694 Dist. restrs. and SS energy: -210.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1365.573640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.573640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.773640 (E_RNA) where: Base-Base interactions energy: -783.288 where: short stacking energy: -325.876 Base-Backbone interact. energy: -3.400 local terms energy: -397.084904 where: bonds (distance) C4'-P energy: -82.399 bonds (distance) P-C4' energy: -74.645 flat angles C4'-P-C4' energy: -86.688 flat angles P-C4'-P energy: -66.689 tors. eta vs tors. theta energy: -86.663 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1326.996372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.996372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.396372 (E_RNA) where: Base-Base interactions energy: -767.076 where: short stacking energy: -302.462 Base-Backbone interact. energy: -1.648 local terms energy: -374.673012 where: bonds (distance) C4'-P energy: -81.288 bonds (distance) P-C4' energy: -95.954 flat angles C4'-P-C4' energy: -66.086 flat angles P-C4'-P energy: -47.645 tors. eta vs tors. theta energy: -83.700 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1106.283431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.283431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.683431 (E_RNA) where: Base-Base interactions energy: -622.565 where: short stacking energy: -278.715 Base-Backbone interact. energy: 0.179 local terms energy: -372.297210 where: bonds (distance) C4'-P energy: -84.307 bonds (distance) P-C4' energy: -75.682 flat angles C4'-P-C4' energy: -85.783 flat angles P-C4'-P energy: -55.991 tors. eta vs tors. theta energy: -70.535 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1160.289635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.289635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.489635 (E_RNA) where: Base-Base interactions energy: -601.228 where: short stacking energy: -274.342 Base-Backbone interact. energy: -1.633 local terms energy: -348.628891 where: bonds (distance) C4'-P energy: -66.828 bonds (distance) P-C4' energy: -72.876 flat angles C4'-P-C4' energy: -78.282 flat angles P-C4'-P energy: -55.043 tors. eta vs tors. theta energy: -75.600 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -876.637294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.637294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.437294 (E_RNA) where: Base-Base interactions energy: -423.275 where: short stacking energy: -173.166 Base-Backbone interact. energy: 0.573 local terms energy: -320.735130 where: bonds (distance) C4'-P energy: -77.945 bonds (distance) P-C4' energy: -83.265 flat angles C4'-P-C4' energy: -79.965 flat angles P-C4'-P energy: -49.390 tors. eta vs tors. theta energy: -30.171 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -717.681117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.681117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.681117 (E_RNA) where: Base-Base interactions energy: -336.639 where: short stacking energy: -147.204 Base-Backbone interact. energy: -0.756 local terms energy: -281.286142 where: bonds (distance) C4'-P energy: -70.862 bonds (distance) P-C4' energy: -78.420 flat angles C4'-P-C4' energy: -82.331 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -13.270 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -618.290075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.290075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.290075 (E_RNA) where: Base-Base interactions energy: -290.543 where: short stacking energy: -142.643 Base-Backbone interact. energy: -1.772 local terms energy: -262.975038 where: bonds (distance) C4'-P energy: -68.216 bonds (distance) P-C4' energy: -88.460 flat angles C4'-P-C4' energy: -74.589 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -2.383 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1666.605146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.605146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.005146 (E_RNA) where: Base-Base interactions energy: -944.376 where: short stacking energy: -376.771 Base-Backbone interact. energy: -1.175 local terms energy: -438.454662 where: bonds (distance) C4'-P energy: -81.261 bonds (distance) P-C4' energy: -91.483 flat angles C4'-P-C4' energy: -95.698 flat angles P-C4'-P energy: -54.696 tors. eta vs tors. theta energy: -115.316 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1603.120391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.120391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.720391 (E_RNA) where: Base-Base interactions energy: -937.902 where: short stacking energy: -338.991 Base-Backbone interact. energy: -1.133 local terms energy: -415.685008 where: bonds (distance) C4'-P energy: -86.039 bonds (distance) P-C4' energy: -89.429 flat angles C4'-P-C4' energy: -90.812 flat angles P-C4'-P energy: -50.232 tors. eta vs tors. theta energy: -99.173 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1499.645265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.645265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.045265 (E_RNA) where: Base-Base interactions energy: -855.873 where: short stacking energy: -351.733 Base-Backbone interact. energy: -1.368 local terms energy: -413.803934 where: bonds (distance) C4'-P energy: -73.150 bonds (distance) P-C4' energy: -83.723 flat angles C4'-P-C4' energy: -92.694 flat angles P-C4'-P energy: -56.860 tors. eta vs tors. theta energy: -107.377 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1401.016649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.016649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.216649 (E_RNA) where: Base-Base interactions energy: -825.367 where: short stacking energy: -313.060 Base-Backbone interact. energy: 5.029 local terms energy: -380.878189 where: bonds (distance) C4'-P energy: -81.346 bonds (distance) P-C4' energy: -79.015 flat angles C4'-P-C4' energy: -72.262 flat angles P-C4'-P energy: -59.033 tors. eta vs tors. theta energy: -89.223 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1351.158848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.158848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.158848 (E_RNA) where: Base-Base interactions energy: -800.640 where: short stacking energy: -318.602 Base-Backbone interact. energy: -0.283 local terms energy: -370.235541 where: bonds (distance) C4'-P energy: -86.085 bonds (distance) P-C4' energy: -79.079 flat angles C4'-P-C4' energy: -76.325 flat angles P-C4'-P energy: -46.072 tors. eta vs tors. theta energy: -82.674 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1226.613391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.613391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.213391 (E_RNA) where: Base-Base interactions energy: -670.749 where: short stacking energy: -269.858 Base-Backbone interact. energy: -1.535 local terms energy: -341.929433 where: bonds (distance) C4'-P energy: -86.097 bonds (distance) P-C4' energy: -67.425 flat angles C4'-P-C4' energy: -80.024 flat angles P-C4'-P energy: -37.395 tors. eta vs tors. theta energy: -70.988 Dist. restrs. and SS energy: -212.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1084.525538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.525538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.725538 (E_RNA) where: Base-Base interactions energy: -616.605 where: short stacking energy: -266.434 Base-Backbone interact. energy: -0.243 local terms energy: -366.877233 where: bonds (distance) C4'-P energy: -65.769 bonds (distance) P-C4' energy: -78.268 flat angles C4'-P-C4' energy: -92.069 flat angles P-C4'-P energy: -64.826 tors. eta vs tors. theta energy: -65.945 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -990.450339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.450339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.850339 (E_RNA) where: Base-Base interactions energy: -517.080 where: short stacking energy: -181.822 Base-Backbone interact. energy: -1.700 local terms energy: -297.069601 where: bonds (distance) C4'-P energy: -84.780 bonds (distance) P-C4' energy: -73.227 flat angles C4'-P-C4' energy: -63.578 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -727.877416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.877416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.077416 (E_RNA) where: Base-Base interactions energy: -350.082 where: short stacking energy: -180.101 Base-Backbone interact. energy: 1.764 local terms energy: -278.758657 where: bonds (distance) C4'-P energy: -66.140 bonds (distance) P-C4' energy: -86.291 flat angles C4'-P-C4' energy: -61.292 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -29.103 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -618.002750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.002750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.402750 (E_RNA) where: Base-Base interactions energy: -303.998 where: short stacking energy: -134.024 Base-Backbone interact. energy: 0.091 local terms energy: -247.496345 where: bonds (distance) C4'-P energy: -80.203 bonds (distance) P-C4' energy: -79.017 flat angles C4'-P-C4' energy: -61.217 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -9.094 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1667.055201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.055201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.055201 (E_RNA) where: Base-Base interactions energy: -935.387 where: short stacking energy: -385.573 Base-Backbone interact. energy: -0.167 local terms energy: -443.501255 where: bonds (distance) C4'-P energy: -84.593 bonds (distance) P-C4' energy: -92.251 flat angles C4'-P-C4' energy: -91.363 flat angles P-C4'-P energy: -53.835 tors. eta vs tors. theta energy: -121.460 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1612.899083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.899083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.299083 (E_RNA) where: Base-Base interactions energy: -943.047 where: short stacking energy: -379.065 Base-Backbone interact. energy: -2.162 local terms energy: -430.089850 where: bonds (distance) C4'-P energy: -79.994 bonds (distance) P-C4' energy: -94.452 flat angles C4'-P-C4' energy: -94.129 flat angles P-C4'-P energy: -51.171 tors. eta vs tors. theta energy: -110.343 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1484.229931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.229931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.829931 (E_RNA) where: Base-Base interactions energy: -867.907 where: short stacking energy: -332.474 Base-Backbone interact. energy: 1.434 local terms energy: -405.356066 where: bonds (distance) C4'-P energy: -90.891 bonds (distance) P-C4' energy: -82.504 flat angles C4'-P-C4' energy: -82.615 flat angles P-C4'-P energy: -53.118 tors. eta vs tors. theta energy: -96.229 Dist. restrs. and SS energy: -212.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1415.215352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.215352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.415352 (E_RNA) where: Base-Base interactions energy: -823.917 where: short stacking energy: -314.114 Base-Backbone interact. energy: 4.991 local terms energy: -387.489305 where: bonds (distance) C4'-P energy: -61.790 bonds (distance) P-C4' energy: -86.381 flat angles C4'-P-C4' energy: -94.702 flat angles P-C4'-P energy: -57.018 tors. eta vs tors. theta energy: -87.598 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1306.365486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.365486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.965486 (E_RNA) where: Base-Base interactions energy: -760.216 where: short stacking energy: -302.348 Base-Backbone interact. energy: -0.823 local terms energy: -350.926975 where: bonds (distance) C4'-P energy: -78.402 bonds (distance) P-C4' energy: -82.244 flat angles C4'-P-C4' energy: -82.108 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -79.204 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1296.487920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.487920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.287920 (E_RNA) where: Base-Base interactions energy: -715.796 where: short stacking energy: -310.267 Base-Backbone interact. energy: 0.757 local terms energy: -358.248105 where: bonds (distance) C4'-P energy: -79.755 bonds (distance) P-C4' energy: -64.581 flat angles C4'-P-C4' energy: -80.396 flat angles P-C4'-P energy: -49.367 tors. eta vs tors. theta energy: -84.150 Dist. restrs. and SS energy: -223.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1124.093234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.093234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.093234 (E_RNA) where: Base-Base interactions energy: -573.519 where: short stacking energy: -254.509 Base-Backbone interact. energy: 2.728 local terms energy: -355.301943 where: bonds (distance) C4'-P energy: -73.107 bonds (distance) P-C4' energy: -79.821 flat angles C4'-P-C4' energy: -80.811 flat angles P-C4'-P energy: -54.352 tors. eta vs tors. theta energy: -67.211 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1093.591528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.591528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.391528 (E_RNA) where: Base-Base interactions energy: -653.603 where: short stacking energy: -275.954 Base-Backbone interact. energy: 0.222 local terms energy: -307.010513 where: bonds (distance) C4'-P energy: -71.963 bonds (distance) P-C4' energy: -82.877 flat angles C4'-P-C4' energy: -52.319 flat angles P-C4'-P energy: -36.140 tors. eta vs tors. theta energy: -63.712 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -775.478931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.478931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.878931 (E_RNA) where: Base-Base interactions energy: -363.080 where: short stacking energy: -167.568 Base-Backbone interact. energy: -2.712 local terms energy: -289.087231 where: bonds (distance) C4'-P energy: -52.717 bonds (distance) P-C4' energy: -85.220 flat angles C4'-P-C4' energy: -79.418 flat angles P-C4'-P energy: -43.433 tors. eta vs tors. theta energy: -28.299 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -614.243197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.243197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.643197 (E_RNA) where: Base-Base interactions energy: -289.738 where: short stacking energy: -122.307 Base-Backbone interact. energy: -1.724 local terms energy: -256.181913 where: bonds (distance) C4'-P energy: -68.018 bonds (distance) P-C4' energy: -72.257 flat angles C4'-P-C4' energy: -73.414 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -4.285 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1668.530282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.530282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.530282 (E_RNA) where: Base-Base interactions energy: -937.906 where: short stacking energy: -377.611 Base-Backbone interact. energy: -0.856 local terms energy: -450.768366 where: bonds (distance) C4'-P energy: -95.674 bonds (distance) P-C4' energy: -82.589 flat angles C4'-P-C4' energy: -99.391 flat angles P-C4'-P energy: -56.117 tors. eta vs tors. theta energy: -116.998 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1613.201769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.201769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.401769 (E_RNA) where: Base-Base interactions energy: -951.735 where: short stacking energy: -344.541 Base-Backbone interact. energy: -2.227 local terms energy: -414.440118 where: bonds (distance) C4'-P energy: -81.239 bonds (distance) P-C4' energy: -93.323 flat angles C4'-P-C4' energy: -83.055 flat angles P-C4'-P energy: -52.868 tors. eta vs tors. theta energy: -103.956 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1471.412438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.412438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.012438 (E_RNA) where: Base-Base interactions energy: -852.946 where: short stacking energy: -369.032 Base-Backbone interact. energy: 2.991 local terms energy: -400.057178 where: bonds (distance) C4'-P energy: -75.851 bonds (distance) P-C4' energy: -79.497 flat angles C4'-P-C4' energy: -92.396 flat angles P-C4'-P energy: -55.246 tors. eta vs tors. theta energy: -97.068 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1396.787326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.787326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.187326 (E_RNA) where: Base-Base interactions energy: -830.429 where: short stacking energy: -314.928 Base-Backbone interact. energy: 3.495 local terms energy: -377.253148 where: bonds (distance) C4'-P energy: -65.458 bonds (distance) P-C4' energy: -83.341 flat angles C4'-P-C4' energy: -83.879 flat angles P-C4'-P energy: -59.468 tors. eta vs tors. theta energy: -85.106 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1332.909185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.909185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.709185 (E_RNA) where: Base-Base interactions energy: -774.675 where: short stacking energy: -332.952 Base-Backbone interact. energy: 1.878 local terms energy: -381.912194 where: bonds (distance) C4'-P energy: -78.352 bonds (distance) P-C4' energy: -74.217 flat angles C4'-P-C4' energy: -85.374 flat angles P-C4'-P energy: -46.492 tors. eta vs tors. theta energy: -97.477 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1338.982869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.982869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.782869 (E_RNA) where: Base-Base interactions energy: -735.701 where: short stacking energy: -319.630 Base-Backbone interact. energy: 2.154 local terms energy: -382.236050 where: bonds (distance) C4'-P energy: -75.730 bonds (distance) P-C4' energy: -78.022 flat angles C4'-P-C4' energy: -89.589 flat angles P-C4'-P energy: -53.758 tors. eta vs tors. theta energy: -85.136 Dist. restrs. and SS energy: -223.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1147.290674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.290674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.690674 (E_RNA) where: Base-Base interactions energy: -603.815 where: short stacking energy: -253.199 Base-Backbone interact. energy: -0.624 local terms energy: -359.251654 where: bonds (distance) C4'-P energy: -80.147 bonds (distance) P-C4' energy: -83.907 flat angles C4'-P-C4' energy: -81.130 flat angles P-C4'-P energy: -50.426 tors. eta vs tors. theta energy: -63.642 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1147.200600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.200600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.800600 (E_RNA) where: Base-Base interactions energy: -653.332 where: short stacking energy: -269.179 Base-Backbone interact. energy: -1.397 local terms energy: -334.071623 where: bonds (distance) C4'-P energy: -65.631 bonds (distance) P-C4' energy: -68.087 flat angles C4'-P-C4' energy: -77.163 flat angles P-C4'-P energy: -51.347 tors. eta vs tors. theta energy: -71.843 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -866.466158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.466158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.266158 (E_RNA) where: Base-Base interactions energy: -451.410 where: short stacking energy: -207.524 Base-Backbone interact. energy: -3.393 local terms energy: -278.463822 where: bonds (distance) C4'-P energy: -74.182 bonds (distance) P-C4' energy: -73.240 flat angles C4'-P-C4' energy: -74.506 flat angles P-C4'-P energy: -42.376 tors. eta vs tors. theta energy: -14.160 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -621.854668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.854668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.854668 (E_RNA) where: Base-Base interactions energy: -282.174 where: short stacking energy: -113.096 Base-Backbone interact. energy: -2.611 local terms energy: -256.069969 where: bonds (distance) C4'-P energy: -71.666 bonds (distance) P-C4' energy: -81.537 flat angles C4'-P-C4' energy: -61.621 flat angles P-C4'-P energy: -44.974 tors. eta vs tors. theta energy: 3.728 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1710.148909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.148909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.148909 (E_RNA) where: Base-Base interactions energy: -1009.285 where: short stacking energy: -378.077 Base-Backbone interact. energy: -1.118 local terms energy: -456.745944 where: bonds (distance) C4'-P energy: -82.819 bonds (distance) P-C4' energy: -95.531 flat angles C4'-P-C4' energy: -101.573 flat angles P-C4'-P energy: -59.305 tors. eta vs tors. theta energy: -117.518 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1617.877328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.877328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.477328 (E_RNA) where: Base-Base interactions energy: -903.981 where: short stacking energy: -385.449 Base-Backbone interact. energy: -1.021 local terms energy: -428.475578 where: bonds (distance) C4'-P energy: -87.526 bonds (distance) P-C4' energy: -89.764 flat angles C4'-P-C4' energy: -82.906 flat angles P-C4'-P energy: -53.486 tors. eta vs tors. theta energy: -114.792 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1510.960107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.960107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.560107 (E_RNA) where: Base-Base interactions energy: -852.116 where: short stacking energy: -360.425 Base-Backbone interact. energy: -3.804 local terms energy: -433.639826 where: bonds (distance) C4'-P energy: -89.454 bonds (distance) P-C4' energy: -84.807 flat angles C4'-P-C4' energy: -91.113 flat angles P-C4'-P energy: -61.313 tors. eta vs tors. theta energy: -106.953 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1416.301788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.301788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.701788 (E_RNA) where: Base-Base interactions energy: -834.394 where: short stacking energy: -327.128 Base-Backbone interact. energy: 1.679 local terms energy: -390.987081 where: bonds (distance) C4'-P energy: -77.088 bonds (distance) P-C4' energy: -100.789 flat angles C4'-P-C4' energy: -89.426 flat angles P-C4'-P energy: -43.058 tors. eta vs tors. theta energy: -80.626 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1347.925434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.925434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.925434 (E_RNA) where: Base-Base interactions energy: -779.387 where: short stacking energy: -317.508 Base-Backbone interact. energy: -2.620 local terms energy: -376.918795 where: bonds (distance) C4'-P energy: -68.646 bonds (distance) P-C4' energy: -83.006 flat angles C4'-P-C4' energy: -87.869 flat angles P-C4'-P energy: -54.351 tors. eta vs tors. theta energy: -83.047 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1325.523665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.523665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.323665 (E_RNA) where: Base-Base interactions energy: -711.771 where: short stacking energy: -313.498 Base-Backbone interact. energy: -2.673 local terms energy: -387.879088 where: bonds (distance) C4'-P energy: -75.474 bonds (distance) P-C4' energy: -87.170 flat angles C4'-P-C4' energy: -82.018 flat angles P-C4'-P energy: -53.978 tors. eta vs tors. theta energy: -89.238 Dist. restrs. and SS energy: -223.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1207.886027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.886027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.286027 (E_RNA) where: Base-Base interactions energy: -684.738 where: short stacking energy: -297.830 Base-Backbone interact. energy: -1.004 local terms energy: -356.544361 where: bonds (distance) C4'-P energy: -59.076 bonds (distance) P-C4' energy: -79.633 flat angles C4'-P-C4' energy: -84.851 flat angles P-C4'-P energy: -50.334 tors. eta vs tors. theta energy: -82.650 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1097.915319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.915319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.315319 (E_RNA) where: Base-Base interactions energy: -602.997 where: short stacking energy: -255.136 Base-Backbone interact. energy: 2.912 local terms energy: -296.230463 where: bonds (distance) C4'-P energy: -50.874 bonds (distance) P-C4' energy: -65.932 flat angles C4'-P-C4' energy: -61.398 flat angles P-C4'-P energy: -54.684 tors. eta vs tors. theta energy: -63.343 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -855.298054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.298054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.098054 (E_RNA) where: Base-Base interactions energy: -421.968 where: short stacking energy: -194.978 Base-Backbone interact. energy: -1.121 local terms energy: -308.009023 where: bonds (distance) C4'-P energy: -73.694 bonds (distance) P-C4' energy: -72.964 flat angles C4'-P-C4' energy: -85.469 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -42.159 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -607.680213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.680213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.080213 (E_RNA) where: Base-Base interactions energy: -273.661 where: short stacking energy: -130.735 Base-Backbone interact. energy: -1.153 local terms energy: -248.266437 where: bonds (distance) C4'-P energy: -78.810 bonds (distance) P-C4' energy: -74.258 flat angles C4'-P-C4' energy: -64.647 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: 8.191 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1679.201316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.201316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.801316 (E_RNA) where: Base-Base interactions energy: -974.550 where: short stacking energy: -366.462 Base-Backbone interact. energy: -1.338 local terms energy: -454.913658 where: bonds (distance) C4'-P energy: -87.844 bonds (distance) P-C4' energy: -92.894 flat angles C4'-P-C4' energy: -94.280 flat angles P-C4'-P energy: -66.068 tors. eta vs tors. theta energy: -113.827 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1630.810394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.810394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.410394 (E_RNA) where: Base-Base interactions energy: -916.570 where: short stacking energy: -364.202 Base-Backbone interact. energy: 0.766 local terms energy: -439.606382 where: bonds (distance) C4'-P energy: -85.303 bonds (distance) P-C4' energy: -88.001 flat angles C4'-P-C4' energy: -98.658 flat angles P-C4'-P energy: -48.714 tors. eta vs tors. theta energy: -118.931 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1521.142897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.142897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.942897 (E_RNA) where: Base-Base interactions energy: -877.479 where: short stacking energy: -359.286 Base-Backbone interact. energy: -3.377 local terms energy: -426.087369 where: bonds (distance) C4'-P energy: -88.910 bonds (distance) P-C4' energy: -86.030 flat angles C4'-P-C4' energy: -96.124 flat angles P-C4'-P energy: -51.602 tors. eta vs tors. theta energy: -103.422 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1428.817197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.817197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.817197 (E_RNA) where: Base-Base interactions energy: -845.466 where: short stacking energy: -355.244 Base-Backbone interact. energy: -0.863 local terms energy: -393.488434 where: bonds (distance) C4'-P energy: -85.006 bonds (distance) P-C4' energy: -79.289 flat angles C4'-P-C4' energy: -88.925 flat angles P-C4'-P energy: -46.857 tors. eta vs tors. theta energy: -93.411 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1346.018637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.018637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.418637 (E_RNA) where: Base-Base interactions energy: -743.098 where: short stacking energy: -292.180 Base-Backbone interact. energy: -1.341 local terms energy: -417.979442 where: bonds (distance) C4'-P energy: -82.436 bonds (distance) P-C4' energy: -85.421 flat angles C4'-P-C4' energy: -88.379 flat angles P-C4'-P energy: -70.103 tors. eta vs tors. theta energy: -91.640 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1314.414110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.414110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.814110 (E_RNA) where: Base-Base interactions energy: -732.826 where: short stacking energy: -311.841 Base-Backbone interact. energy: -3.276 local terms energy: -358.711838 where: bonds (distance) C4'-P energy: -76.892 bonds (distance) P-C4' energy: -70.663 flat angles C4'-P-C4' energy: -87.407 flat angles P-C4'-P energy: -51.607 tors. eta vs tors. theta energy: -72.143 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1245.879547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.879547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.879547 (E_RNA) where: Base-Base interactions energy: -699.712 where: short stacking energy: -289.187 Base-Backbone interact. energy: -2.106 local terms energy: -364.061708 where: bonds (distance) C4'-P energy: -82.033 bonds (distance) P-C4' energy: -70.928 flat angles C4'-P-C4' energy: -78.667 flat angles P-C4'-P energy: -45.231 tors. eta vs tors. theta energy: -87.203 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1062.151224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.151224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.351224 (E_RNA) where: Base-Base interactions energy: -569.657 where: short stacking energy: -231.937 Base-Backbone interact. energy: 1.860 local terms energy: -312.554368 where: bonds (distance) C4'-P energy: -68.661 bonds (distance) P-C4' energy: -75.391 flat angles C4'-P-C4' energy: -72.913 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -58.881 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -850.044999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.044999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.844999 (E_RNA) where: Base-Base interactions energy: -437.103 where: short stacking energy: -184.325 Base-Backbone interact. energy: -0.210 local terms energy: -279.531999 where: bonds (distance) C4'-P energy: -72.131 bonds (distance) P-C4' energy: -78.135 flat angles C4'-P-C4' energy: -72.223 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -21.982 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -614.304088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.304088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.504088 (E_RNA) where: Base-Base interactions energy: -275.133 where: short stacking energy: -137.271 Base-Backbone interact. energy: -1.497 local terms energy: -245.873581 where: bonds (distance) C4'-P energy: -67.411 bonds (distance) P-C4' energy: -63.396 flat angles C4'-P-C4' energy: -67.420 flat angles P-C4'-P energy: -38.437 tors. eta vs tors. theta energy: -9.209 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1677.034796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.034796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.034796 (E_RNA) where: Base-Base interactions energy: -942.960 where: short stacking energy: -373.192 Base-Backbone interact. energy: -1.433 local terms energy: -453.642014 where: bonds (distance) C4'-P energy: -76.944 bonds (distance) P-C4' energy: -100.390 flat angles C4'-P-C4' energy: -97.741 flat angles P-C4'-P energy: -66.228 tors. eta vs tors. theta energy: -112.339 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1628.622666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.622666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.022666 (E_RNA) where: Base-Base interactions energy: -959.273 where: short stacking energy: -353.631 Base-Backbone interact. energy: -2.043 local terms energy: -411.706758 where: bonds (distance) C4'-P energy: -71.563 bonds (distance) P-C4' energy: -81.229 flat angles C4'-P-C4' energy: -86.932 flat angles P-C4'-P energy: -58.387 tors. eta vs tors. theta energy: -113.597 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1502.798743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.798743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.798743 (E_RNA) where: Base-Base interactions energy: -846.961 where: short stacking energy: -321.373 Base-Backbone interact. energy: -3.582 local terms energy: -427.255577 where: bonds (distance) C4'-P energy: -84.160 bonds (distance) P-C4' energy: -92.949 flat angles C4'-P-C4' energy: -93.642 flat angles P-C4'-P energy: -63.149 tors. eta vs tors. theta energy: -93.355 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1425.633963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.633963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.433963 (E_RNA) where: Base-Base interactions energy: -830.593 where: short stacking energy: -342.914 Base-Backbone interact. energy: -0.634 local terms energy: -398.206103 where: bonds (distance) C4'-P energy: -82.061 bonds (distance) P-C4' energy: -87.255 flat angles C4'-P-C4' energy: -80.928 flat angles P-C4'-P energy: -56.466 tors. eta vs tors. theta energy: -91.496 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1443.290539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.290539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.290539 (E_RNA) where: Base-Base interactions energy: -837.030 where: short stacking energy: -314.700 Base-Backbone interact. energy: 2.743 local terms energy: -402.003899 where: bonds (distance) C4'-P energy: -79.036 bonds (distance) P-C4' energy: -84.592 flat angles C4'-P-C4' energy: -89.477 flat angles P-C4'-P energy: -51.482 tors. eta vs tors. theta energy: -97.417 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1318.116049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.116049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.516049 (E_RNA) where: Base-Base interactions energy: -731.460 where: short stacking energy: -311.135 Base-Backbone interact. energy: 2.151 local terms energy: -360.206722 where: bonds (distance) C4'-P energy: -71.436 bonds (distance) P-C4' energy: -71.504 flat angles C4'-P-C4' energy: -76.052 flat angles P-C4'-P energy: -57.148 tors. eta vs tors. theta energy: -84.067 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1300.796244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.796244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.196244 (E_RNA) where: Base-Base interactions energy: -753.247 where: short stacking energy: -312.548 Base-Backbone interact. energy: -1.310 local terms energy: -371.638734 where: bonds (distance) C4'-P energy: -53.006 bonds (distance) P-C4' energy: -83.632 flat angles C4'-P-C4' energy: -95.200 flat angles P-C4'-P energy: -44.314 tors. eta vs tors. theta energy: -95.486 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1072.094459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.094459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.494459 (E_RNA) where: Base-Base interactions energy: -558.267 where: short stacking energy: -229.995 Base-Backbone interact. energy: -3.490 local terms energy: -317.736949 where: bonds (distance) C4'-P energy: -66.766 bonds (distance) P-C4' energy: -83.412 flat angles C4'-P-C4' energy: -85.294 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -52.403 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -854.865280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.865280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.265280 (E_RNA) where: Base-Base interactions energy: -435.936 where: short stacking energy: -201.036 Base-Backbone interact. energy: 0.528 local terms energy: -298.857000 where: bonds (distance) C4'-P energy: -53.030 bonds (distance) P-C4' energy: -75.042 flat angles C4'-P-C4' energy: -91.261 flat angles P-C4'-P energy: -56.761 tors. eta vs tors. theta energy: -22.764 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -643.143014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.143014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.943014 (E_RNA) where: Base-Base interactions energy: -298.224 where: short stacking energy: -139.212 Base-Backbone interact. energy: 1.360 local terms energy: -258.079883 where: bonds (distance) C4'-P energy: -75.754 bonds (distance) P-C4' energy: -75.142 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -48.588 tors. eta vs tors. theta energy: -6.539 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1683.048748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.048748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.448748 (E_RNA) where: Base-Base interactions energy: -937.763 where: short stacking energy: -375.059 Base-Backbone interact. energy: -2.130 local terms energy: -451.556070 where: bonds (distance) C4'-P energy: -91.479 bonds (distance) P-C4' energy: -85.635 flat angles C4'-P-C4' energy: -92.262 flat angles P-C4'-P energy: -61.253 tors. eta vs tors. theta energy: -120.926 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1670.029406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.029406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.229406 (E_RNA) where: Base-Base interactions energy: -987.377 where: short stacking energy: -379.380 Base-Backbone interact. energy: -3.428 local terms energy: -425.424659 where: bonds (distance) C4'-P energy: -81.903 bonds (distance) P-C4' energy: -96.253 flat angles C4'-P-C4' energy: -80.063 flat angles P-C4'-P energy: -53.152 tors. eta vs tors. theta energy: -114.053 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1477.175917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.175917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.775917 (E_RNA) where: Base-Base interactions energy: -858.024 where: short stacking energy: -345.808 Base-Backbone interact. energy: 0.756 local terms energy: -389.507144 where: bonds (distance) C4'-P energy: -86.517 bonds (distance) P-C4' energy: -75.514 flat angles C4'-P-C4' energy: -85.528 flat angles P-C4'-P energy: -51.840 tors. eta vs tors. theta energy: -90.109 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1498.498478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.498478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.098478 (E_RNA) where: Base-Base interactions energy: -867.543 where: short stacking energy: -331.077 Base-Backbone interact. energy: -2.687 local terms energy: -397.868847 where: bonds (distance) C4'-P energy: -77.180 bonds (distance) P-C4' energy: -76.238 flat angles C4'-P-C4' energy: -87.718 flat angles P-C4'-P energy: -59.467 tors. eta vs tors. theta energy: -97.265 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1349.752715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.752715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.552715 (E_RNA) where: Base-Base interactions energy: -771.861 where: short stacking energy: -321.394 Base-Backbone interact. energy: 2.935 local terms energy: -375.626490 where: bonds (distance) C4'-P energy: -61.801 bonds (distance) P-C4' energy: -86.268 flat angles C4'-P-C4' energy: -81.228 flat angles P-C4'-P energy: -51.952 tors. eta vs tors. theta energy: -94.378 Dist. restrs. and SS energy: -205.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1357.257834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.257834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.457834 (E_RNA) where: Base-Base interactions energy: -789.195 where: short stacking energy: -332.839 Base-Backbone interact. energy: 2.894 local terms energy: -380.157480 where: bonds (distance) C4'-P energy: -69.263 bonds (distance) P-C4' energy: -81.728 flat angles C4'-P-C4' energy: -81.528 flat angles P-C4'-P energy: -52.354 tors. eta vs tors. theta energy: -95.284 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1348.433084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.433084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.833084 (E_RNA) where: Base-Base interactions energy: -759.629 where: short stacking energy: -325.104 Base-Backbone interact. energy: -0.702 local terms energy: -368.502251 where: bonds (distance) C4'-P energy: -66.370 bonds (distance) P-C4' energy: -90.821 flat angles C4'-P-C4' energy: -73.588 flat angles P-C4'-P energy: -43.602 tors. eta vs tors. theta energy: -94.121 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1109.958928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.958928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.358928 (E_RNA) where: Base-Base interactions energy: -584.733 where: short stacking energy: -249.748 Base-Backbone interact. energy: -2.548 local terms energy: -321.078389 where: bonds (distance) C4'-P energy: -76.956 bonds (distance) P-C4' energy: -62.840 flat angles C4'-P-C4' energy: -77.174 flat angles P-C4'-P energy: -51.753 tors. eta vs tors. theta energy: -52.356 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -891.565837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.565837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.365837 (E_RNA) where: Base-Base interactions energy: -483.053 where: short stacking energy: -190.508 Base-Backbone interact. energy: 0.239 local terms energy: -266.551786 where: bonds (distance) C4'-P energy: -68.957 bonds (distance) P-C4' energy: -60.755 flat angles C4'-P-C4' energy: -66.804 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -43.003 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -630.603028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.603028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.603028 (E_RNA) where: Base-Base interactions energy: -289.858 where: short stacking energy: -156.690 Base-Backbone interact. energy: -2.833 local terms energy: -256.911945 where: bonds (distance) C4'-P energy: -81.506 bonds (distance) P-C4' energy: -76.793 flat angles C4'-P-C4' energy: -61.285 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -12.147 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1711.290350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.290350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.690350 (E_RNA) where: Base-Base interactions energy: -973.273 where: short stacking energy: -393.551 Base-Backbone interact. energy: -2.615 local terms energy: -452.801915 where: bonds (distance) C4'-P energy: -95.629 bonds (distance) P-C4' energy: -89.493 flat angles C4'-P-C4' energy: -92.921 flat angles P-C4'-P energy: -54.548 tors. eta vs tors. theta energy: -120.211 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1682.071327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.071327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.871327 (E_RNA) where: Base-Base interactions energy: -1009.429 where: short stacking energy: -380.260 Base-Backbone interact. energy: -4.265 local terms energy: -427.177014 where: bonds (distance) C4'-P energy: -90.766 bonds (distance) P-C4' energy: -82.941 flat angles C4'-P-C4' energy: -84.729 flat angles P-C4'-P energy: -48.454 tors. eta vs tors. theta energy: -120.287 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1526.982977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.982977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.582977 (E_RNA) where: Base-Base interactions energy: -856.935 where: short stacking energy: -343.305 Base-Backbone interact. energy: -0.213 local terms energy: -439.434975 where: bonds (distance) C4'-P energy: -91.066 bonds (distance) P-C4' energy: -86.721 flat angles C4'-P-C4' energy: -95.866 flat angles P-C4'-P energy: -67.746 tors. eta vs tors. theta energy: -98.037 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1458.069025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.069025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.269025 (E_RNA) where: Base-Base interactions energy: -832.675 where: short stacking energy: -330.180 Base-Backbone interact. energy: -1.928 local terms energy: -396.665484 where: bonds (distance) C4'-P energy: -78.899 bonds (distance) P-C4' energy: -85.403 flat angles C4'-P-C4' energy: -87.072 flat angles P-C4'-P energy: -51.356 tors. eta vs tors. theta energy: -93.936 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1465.515317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.515317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.715317 (E_RNA) where: Base-Base interactions energy: -863.797 where: short stacking energy: -331.764 Base-Backbone interact. energy: 0.414 local terms energy: -393.332228 where: bonds (distance) C4'-P energy: -68.860 bonds (distance) P-C4' energy: -80.774 flat angles C4'-P-C4' energy: -81.931 flat angles P-C4'-P energy: -60.311 tors. eta vs tors. theta energy: -101.457 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1395.276572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.276572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.876572 (E_RNA) where: Base-Base interactions energy: -795.507 where: short stacking energy: -319.492 Base-Backbone interact. energy: 1.026 local terms energy: -379.396149 where: bonds (distance) C4'-P energy: -80.353 bonds (distance) P-C4' energy: -75.832 flat angles C4'-P-C4' energy: -80.089 flat angles P-C4'-P energy: -53.544 tors. eta vs tors. theta energy: -89.578 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1347.659712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.659712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.259712 (E_RNA) where: Base-Base interactions energy: -745.986 where: short stacking energy: -307.514 Base-Backbone interact. energy: 2.438 local terms energy: -364.712314 where: bonds (distance) C4'-P energy: -67.101 bonds (distance) P-C4' energy: -63.511 flat angles C4'-P-C4' energy: -83.834 flat angles P-C4'-P energy: -56.553 tors. eta vs tors. theta energy: -93.713 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1094.936687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.936687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.536687 (E_RNA) where: Base-Base interactions energy: -592.516 where: short stacking energy: -230.236 Base-Backbone interact. energy: 2.084 local terms energy: -310.104636 where: bonds (distance) C4'-P energy: -81.986 bonds (distance) P-C4' energy: -67.779 flat angles C4'-P-C4' energy: -65.496 flat angles P-C4'-P energy: -48.447 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -934.774260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.774260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.374260 (E_RNA) where: Base-Base interactions energy: -483.976 where: short stacking energy: -216.625 Base-Backbone interact. energy: -0.591 local terms energy: -309.807229 where: bonds (distance) C4'-P energy: -68.576 bonds (distance) P-C4' energy: -94.781 flat angles C4'-P-C4' energy: -68.012 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -40.239 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -627.542850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.542850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.142850 (E_RNA) where: Base-Base interactions energy: -272.516 where: short stacking energy: -134.983 Base-Backbone interact. energy: -1.924 local terms energy: -266.702314 where: bonds (distance) C4'-P energy: -59.808 bonds (distance) P-C4' energy: -81.560 flat angles C4'-P-C4' energy: -74.658 flat angles P-C4'-P energy: -38.904 tors. eta vs tors. theta energy: -11.772 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1738.939865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.939865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.739865 (E_RNA) where: Base-Base interactions energy: -1006.586 where: short stacking energy: -399.082 Base-Backbone interact. energy: -0.607 local terms energy: -463.546659 where: bonds (distance) C4'-P energy: -81.610 bonds (distance) P-C4' energy: -96.630 flat angles C4'-P-C4' energy: -97.183 flat angles P-C4'-P energy: -69.575 tors. eta vs tors. theta energy: -118.548 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1665.969632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.969632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.369632 (E_RNA) where: Base-Base interactions energy: -991.235 where: short stacking energy: -383.342 Base-Backbone interact. energy: -1.827 local terms energy: -426.307791 where: bonds (distance) C4'-P energy: -73.153 bonds (distance) P-C4' energy: -85.532 flat angles C4'-P-C4' energy: -88.806 flat angles P-C4'-P energy: -63.328 tors. eta vs tors. theta energy: -115.488 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1522.407601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.407601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.807601 (E_RNA) where: Base-Base interactions energy: -895.603 where: short stacking energy: -361.301 Base-Backbone interact. energy: -2.476 local terms energy: -404.728375 where: bonds (distance) C4'-P energy: -76.063 bonds (distance) P-C4' energy: -92.356 flat angles C4'-P-C4' energy: -90.046 flat angles P-C4'-P energy: -40.483 tors. eta vs tors. theta energy: -105.780 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1534.106829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.106829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.506829 (E_RNA) where: Base-Base interactions energy: -908.140 where: short stacking energy: -375.251 Base-Backbone interact. energy: -1.803 local terms energy: -422.564260 where: bonds (distance) C4'-P energy: -78.360 bonds (distance) P-C4' energy: -81.835 flat angles C4'-P-C4' energy: -93.741 flat angles P-C4'-P energy: -56.922 tors. eta vs tors. theta energy: -111.705 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1355.904097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.904097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.304097 (E_RNA) where: Base-Base interactions energy: -751.206 where: short stacking energy: -307.973 Base-Backbone interact. energy: -2.421 local terms energy: -382.677129 where: bonds (distance) C4'-P energy: -70.383 bonds (distance) P-C4' energy: -86.093 flat angles C4'-P-C4' energy: -96.898 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -94.764 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1434.270696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.270696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.270696 (E_RNA) where: Base-Base interactions energy: -765.679 where: short stacking energy: -343.354 Base-Backbone interact. energy: -4.363 local terms energy: -421.229308 where: bonds (distance) C4'-P energy: -84.842 bonds (distance) P-C4' energy: -82.219 flat angles C4'-P-C4' energy: -92.710 flat angles P-C4'-P energy: -58.257 tors. eta vs tors. theta energy: -103.202 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1354.696004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.696004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.496004 (E_RNA) where: Base-Base interactions energy: -766.623 where: short stacking energy: -307.823 Base-Backbone interact. energy: -2.096 local terms energy: -380.777315 where: bonds (distance) C4'-P energy: -76.143 bonds (distance) P-C4' energy: -73.706 flat angles C4'-P-C4' energy: -72.649 flat angles P-C4'-P energy: -66.262 tors. eta vs tors. theta energy: -92.018 Dist. restrs. and SS energy: -205.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1098.526284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.526284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.326284 (E_RNA) where: Base-Base interactions energy: -602.933 where: short stacking energy: -220.333 Base-Backbone interact. energy: -4.025 local terms energy: -295.367835 where: bonds (distance) C4'-P energy: -65.769 bonds (distance) P-C4' energy: -65.201 flat angles C4'-P-C4' energy: -63.651 flat angles P-C4'-P energy: -48.898 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -893.581150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.581150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.781150 (E_RNA) where: Base-Base interactions energy: -480.706 where: short stacking energy: -185.961 Base-Backbone interact. energy: 5.546 local terms energy: -272.620775 where: bonds (distance) C4'-P energy: -70.719 bonds (distance) P-C4' energy: -68.436 flat angles C4'-P-C4' energy: -77.460 flat angles P-C4'-P energy: -44.133 tors. eta vs tors. theta energy: -11.874 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -630.350502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.350502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.350502 (E_RNA) where: Base-Base interactions energy: -279.735 where: short stacking energy: -132.943 Base-Backbone interact. energy: -0.902 local terms energy: -259.714059 where: bonds (distance) C4'-P energy: -68.269 bonds (distance) P-C4' energy: -74.794 flat angles C4'-P-C4' energy: -79.654 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -2.303 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1685.187598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.187598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.987598 (E_RNA) where: Base-Base interactions energy: -947.877 where: short stacking energy: -374.949 Base-Backbone interact. energy: -3.112 local terms energy: -456.998962 where: bonds (distance) C4'-P energy: -85.675 bonds (distance) P-C4' energy: -88.285 flat angles C4'-P-C4' energy: -103.856 flat angles P-C4'-P energy: -61.101 tors. eta vs tors. theta energy: -118.082 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1681.718364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.718364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.918364 (E_RNA) where: Base-Base interactions energy: -987.409 where: short stacking energy: -379.099 Base-Backbone interact. energy: -0.536 local terms energy: -430.973607 where: bonds (distance) C4'-P energy: -89.605 bonds (distance) P-C4' energy: -87.456 flat angles C4'-P-C4' energy: -88.357 flat angles P-C4'-P energy: -49.027 tors. eta vs tors. theta energy: -116.529 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1593.074301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.074301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.274301 (E_RNA) where: Base-Base interactions energy: -927.710 where: short stacking energy: -385.484 Base-Backbone interact. energy: -1.872 local terms energy: -445.692861 where: bonds (distance) C4'-P energy: -87.835 bonds (distance) P-C4' energy: -83.207 flat angles C4'-P-C4' energy: -102.118 flat angles P-C4'-P energy: -60.870 tors. eta vs tors. theta energy: -111.662 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1520.254806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.254806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.254806 (E_RNA) where: Base-Base interactions energy: -902.741 where: short stacking energy: -348.082 Base-Backbone interact. energy: -2.247 local terms energy: -390.267662 where: bonds (distance) C4'-P energy: -82.439 bonds (distance) P-C4' energy: -85.128 flat angles C4'-P-C4' energy: -78.185 flat angles P-C4'-P energy: -42.923 tors. eta vs tors. theta energy: -101.594 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1452.441736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.441736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.641736 (E_RNA) where: Base-Base interactions energy: -800.517 where: short stacking energy: -351.695 Base-Backbone interact. energy: -1.091 local terms energy: -415.033719 where: bonds (distance) C4'-P energy: -68.008 bonds (distance) P-C4' energy: -86.809 flat angles C4'-P-C4' energy: -91.876 flat angles P-C4'-P energy: -66.482 tors. eta vs tors. theta energy: -101.859 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1315.980322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.980322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.580322 (E_RNA) where: Base-Base interactions energy: -733.834 where: short stacking energy: -295.486 Base-Backbone interact. energy: 0.199 local terms energy: -378.945090 where: bonds (distance) C4'-P energy: -67.979 bonds (distance) P-C4' energy: -85.100 flat angles C4'-P-C4' energy: -94.037 flat angles P-C4'-P energy: -42.283 tors. eta vs tors. theta energy: -89.546 Dist. restrs. and SS energy: -203.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1393.849466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.849466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.449466 (E_RNA) where: Base-Base interactions energy: -794.015 where: short stacking energy: -328.409 Base-Backbone interact. energy: 1.774 local terms energy: -389.208171 where: bonds (distance) C4'-P energy: -75.887 bonds (distance) P-C4' energy: -72.363 flat angles C4'-P-C4' energy: -87.156 flat angles P-C4'-P energy: -51.273 tors. eta vs tors. theta energy: -102.529 Dist. restrs. and SS energy: -212.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1122.873307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.873307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.273307 (E_RNA) where: Base-Base interactions energy: -629.936 where: short stacking energy: -243.693 Base-Backbone interact. energy: -1.139 local terms energy: -281.197797 where: bonds (distance) C4'-P energy: -70.406 bonds (distance) P-C4' energy: -63.074 flat angles C4'-P-C4' energy: -70.810 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -54.104 Dist. restrs. and SS energy: -210.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -937.747982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.747982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.547982 (E_RNA) where: Base-Base interactions energy: -514.237 where: short stacking energy: -227.176 Base-Backbone interact. energy: 1.231 local terms energy: -282.541991 where: bonds (distance) C4'-P energy: -66.707 bonds (distance) P-C4' energy: -74.216 flat angles C4'-P-C4' energy: -60.488 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -625.153479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.153479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.753479 (E_RNA) where: Base-Base interactions energy: -293.177 where: short stacking energy: -148.277 Base-Backbone interact. energy: 3.167 local terms energy: -257.744191 where: bonds (distance) C4'-P energy: -69.224 bonds (distance) P-C4' energy: -75.985 flat angles C4'-P-C4' energy: -59.072 flat angles P-C4'-P energy: -42.575 tors. eta vs tors. theta energy: -10.889 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1705.580811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.580811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.780811 (E_RNA) where: Base-Base interactions energy: -966.702 where: short stacking energy: -387.237 Base-Backbone interact. energy: -2.394 local terms energy: -455.684522 where: bonds (distance) C4'-P energy: -83.115 bonds (distance) P-C4' energy: -88.004 flat angles C4'-P-C4' energy: -100.661 flat angles P-C4'-P energy: -65.657 tors. eta vs tors. theta energy: -118.247 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1660.611839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.611839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.411839 (E_RNA) where: Base-Base interactions energy: -975.634 where: short stacking energy: -379.024 Base-Backbone interact. energy: -1.688 local terms energy: -424.090228 where: bonds (distance) C4'-P energy: -62.974 bonds (distance) P-C4' energy: -91.018 flat angles C4'-P-C4' energy: -90.687 flat angles P-C4'-P energy: -60.531 tors. eta vs tors. theta energy: -118.881 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1564.086812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.086812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.486812 (E_RNA) where: Base-Base interactions energy: -902.449 where: short stacking energy: -387.423 Base-Backbone interact. energy: -1.171 local terms energy: -449.867025 where: bonds (distance) C4'-P energy: -73.155 bonds (distance) P-C4' energy: -94.830 flat angles C4'-P-C4' energy: -89.982 flat angles P-C4'-P energy: -71.279 tors. eta vs tors. theta energy: -120.621 Dist. restrs. and SS energy: -210.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1490.345544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.345544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.745544 (E_RNA) where: Base-Base interactions energy: -904.064 where: short stacking energy: -357.799 Base-Backbone interact. energy: -1.926 local terms energy: -364.755483 where: bonds (distance) C4'-P energy: -67.368 bonds (distance) P-C4' energy: -76.456 flat angles C4'-P-C4' energy: -90.198 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -98.092 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1446.846722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.846722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.246722 (E_RNA) where: Base-Base interactions energy: -797.133 where: short stacking energy: -321.500 Base-Backbone interact. energy: -2.557 local terms energy: -400.556950 where: bonds (distance) C4'-P energy: -79.298 bonds (distance) P-C4' energy: -75.145 flat angles C4'-P-C4' energy: -82.408 flat angles P-C4'-P energy: -67.264 tors. eta vs tors. theta energy: -96.442 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1456.608032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.608032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.408032 (E_RNA) where: Base-Base interactions energy: -837.817 where: short stacking energy: -360.905 Base-Backbone interact. energy: 0.517 local terms energy: -405.107900 where: bonds (distance) C4'-P energy: -70.607 bonds (distance) P-C4' energy: -88.178 flat angles C4'-P-C4' energy: -88.601 flat angles P-C4'-P energy: -49.518 tors. eta vs tors. theta energy: -108.204 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1277.056868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.056868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.056868 (E_RNA) where: Base-Base interactions energy: -726.338 where: short stacking energy: -304.783 Base-Backbone interact. energy: -0.882 local terms energy: -360.837107 where: bonds (distance) C4'-P energy: -79.084 bonds (distance) P-C4' energy: -82.948 flat angles C4'-P-C4' energy: -78.682 flat angles P-C4'-P energy: -46.864 tors. eta vs tors. theta energy: -73.260 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1104.466429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.466429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.866429 (E_RNA) where: Base-Base interactions energy: -589.170 where: short stacking energy: -217.915 Base-Backbone interact. energy: 0.551 local terms energy: -314.247423 where: bonds (distance) C4'-P energy: -77.437 bonds (distance) P-C4' energy: -72.023 flat angles C4'-P-C4' energy: -60.024 flat angles P-C4'-P energy: -53.479 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -927.756917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.756917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.956917 (E_RNA) where: Base-Base interactions energy: -473.496 where: short stacking energy: -201.583 Base-Backbone interact. energy: 1.690 local terms energy: -310.151432 where: bonds (distance) C4'-P energy: -76.110 bonds (distance) P-C4' energy: -68.661 flat angles C4'-P-C4' energy: -68.658 flat angles P-C4'-P energy: -56.767 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -680.688624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.688624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.688624 (E_RNA) where: Base-Base interactions energy: -325.214 where: short stacking energy: -164.624 Base-Backbone interact. energy: 2.207 local terms energy: -258.681687 where: bonds (distance) C4'-P energy: -69.990 bonds (distance) P-C4' energy: -92.035 flat angles C4'-P-C4' energy: -58.169 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -18.789 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1683.549511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.549511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.149511 (E_RNA) where: Base-Base interactions energy: -951.977 where: short stacking energy: -370.473 Base-Backbone interact. energy: -1.408 local terms energy: -445.764812 where: bonds (distance) C4'-P energy: -83.206 bonds (distance) P-C4' energy: -96.915 flat angles C4'-P-C4' energy: -98.906 flat angles P-C4'-P energy: -64.779 tors. eta vs tors. theta energy: -101.959 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1652.916832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.916832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.916832 (E_RNA) where: Base-Base interactions energy: -980.864 where: short stacking energy: -364.756 Base-Backbone interact. energy: -1.876 local terms energy: -445.177125 where: bonds (distance) C4'-P energy: -78.248 bonds (distance) P-C4' energy: -103.519 flat angles C4'-P-C4' energy: -84.089 flat angles P-C4'-P energy: -56.305 tors. eta vs tors. theta energy: -123.016 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1580.403455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.403455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.003455 (E_RNA) where: Base-Base interactions energy: -931.824 where: short stacking energy: -382.633 Base-Backbone interact. energy: 2.078 local terms energy: -438.257644 where: bonds (distance) C4'-P energy: -87.535 bonds (distance) P-C4' energy: -92.379 flat angles C4'-P-C4' energy: -91.682 flat angles P-C4'-P energy: -51.940 tors. eta vs tors. theta energy: -114.721 Dist. restrs. and SS energy: -212.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1480.558392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.558392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.158392 (E_RNA) where: Base-Base interactions energy: -853.602 where: short stacking energy: -344.074 Base-Backbone interact. energy: -1.595 local terms energy: -412.961188 where: bonds (distance) C4'-P energy: -81.809 bonds (distance) P-C4' energy: -81.048 flat angles C4'-P-C4' energy: -81.523 flat angles P-C4'-P energy: -67.080 tors. eta vs tors. theta energy: -101.501 Dist. restrs. and SS energy: -212.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1500.864267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.864267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.464267 (E_RNA) where: Base-Base interactions energy: -861.647 where: short stacking energy: -364.313 Base-Backbone interact. energy: -0.909 local terms energy: -407.908706 where: bonds (distance) C4'-P energy: -68.692 bonds (distance) P-C4' energy: -93.072 flat angles C4'-P-C4' energy: -81.931 flat angles P-C4'-P energy: -54.955 tors. eta vs tors. theta energy: -109.258 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1438.165046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.165046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.965046 (E_RNA) where: Base-Base interactions energy: -807.669 where: short stacking energy: -359.207 Base-Backbone interact. energy: 1.331 local terms energy: -390.627288 where: bonds (distance) C4'-P energy: -63.794 bonds (distance) P-C4' energy: -86.289 flat angles C4'-P-C4' energy: -79.435 flat angles P-C4'-P energy: -56.454 tors. eta vs tors. theta energy: -104.655 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1212.840211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.840211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.440211 (E_RNA) where: Base-Base interactions energy: -653.629 where: short stacking energy: -255.216 Base-Backbone interact. energy: -2.730 local terms energy: -344.081264 where: bonds (distance) C4'-P energy: -81.095 bonds (distance) P-C4' energy: -81.647 flat angles C4'-P-C4' energy: -70.137 flat angles P-C4'-P energy: -48.429 tors. eta vs tors. theta energy: -62.773 Dist. restrs. and SS energy: -212.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1219.900821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.900821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.100821 (E_RNA) where: Base-Base interactions energy: -696.495 where: short stacking energy: -274.503 Base-Backbone interact. energy: -0.323 local terms energy: -341.283254 where: bonds (distance) C4'-P energy: -62.491 bonds (distance) P-C4' energy: -80.962 flat angles C4'-P-C4' energy: -75.978 flat angles P-C4'-P energy: -43.065 tors. eta vs tors. theta energy: -78.788 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -966.087175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.087175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.687175 (E_RNA) where: Base-Base interactions energy: -514.071 where: short stacking energy: -223.692 Base-Backbone interact. energy: 0.836 local terms energy: -303.451885 where: bonds (distance) C4'-P energy: -83.256 bonds (distance) P-C4' energy: -58.638 flat angles C4'-P-C4' energy: -79.761 flat angles P-C4'-P energy: -37.524 tors. eta vs tors. theta energy: -44.272 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -715.371791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.371791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.171791 (E_RNA) where: Base-Base interactions energy: -333.907 where: short stacking energy: -154.087 Base-Backbone interact. energy: -3.525 local terms energy: -280.739283 where: bonds (distance) C4'-P energy: -66.558 bonds (distance) P-C4' energy: -81.659 flat angles C4'-P-C4' energy: -69.107 flat angles P-C4'-P energy: -50.041 tors. eta vs tors. theta energy: -13.374 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1691.604244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.604244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.004244 (E_RNA) where: Base-Base interactions energy: -957.180 where: short stacking energy: -373.077 Base-Backbone interact. energy: 2.587 local terms energy: -454.411874 where: bonds (distance) C4'-P energy: -94.957 bonds (distance) P-C4' energy: -100.316 flat angles C4'-P-C4' energy: -92.614 flat angles P-C4'-P energy: -53.586 tors. eta vs tors. theta energy: -112.939 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1686.520751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.520751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.720751 (E_RNA) where: Base-Base interactions energy: -1013.914 where: short stacking energy: -384.324 Base-Backbone interact. energy: 6.432 local terms energy: -425.238981 where: bonds (distance) C4'-P energy: -87.739 bonds (distance) P-C4' energy: -78.792 flat angles C4'-P-C4' energy: -94.839 flat angles P-C4'-P energy: -45.560 tors. eta vs tors. theta energy: -118.310 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1578.529711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.529711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.729711 (E_RNA) where: Base-Base interactions energy: -921.454 where: short stacking energy: -385.731 Base-Backbone interact. energy: 4.798 local terms energy: -453.074128 where: bonds (distance) C4'-P energy: -84.775 bonds (distance) P-C4' energy: -91.330 flat angles C4'-P-C4' energy: -100.539 flat angles P-C4'-P energy: -57.259 tors. eta vs tors. theta energy: -119.172 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1482.559087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.559087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.959087 (E_RNA) where: Base-Base interactions energy: -846.492 where: short stacking energy: -338.148 Base-Backbone interact. energy: 2.170 local terms energy: -427.636914 where: bonds (distance) C4'-P energy: -82.625 bonds (distance) P-C4' energy: -91.322 flat angles C4'-P-C4' energy: -91.941 flat angles P-C4'-P energy: -60.274 tors. eta vs tors. theta energy: -101.476 Dist. restrs. and SS energy: -210.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1467.380782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.380782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.180782 (E_RNA) where: Base-Base interactions energy: -851.866 where: short stacking energy: -337.056 Base-Backbone interact. energy: -0.431 local terms energy: -409.883902 where: bonds (distance) C4'-P energy: -77.712 bonds (distance) P-C4' energy: -89.825 flat angles C4'-P-C4' energy: -89.556 flat angles P-C4'-P energy: -65.811 tors. eta vs tors. theta energy: -86.980 Dist. restrs. and SS energy: -205.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1432.400574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.400574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.600574 (E_RNA) where: Base-Base interactions energy: -799.299 where: short stacking energy: -335.646 Base-Backbone interact. energy: 1.122 local terms energy: -398.422621 where: bonds (distance) C4'-P energy: -75.612 bonds (distance) P-C4' energy: -83.360 flat angles C4'-P-C4' energy: -89.471 flat angles P-C4'-P energy: -45.046 tors. eta vs tors. theta energy: -104.934 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1222.584794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.584794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.384794 (E_RNA) where: Base-Base interactions energy: -656.051 where: short stacking energy: -275.030 Base-Backbone interact. energy: 6.899 local terms energy: -359.232854 where: bonds (distance) C4'-P energy: -68.341 bonds (distance) P-C4' energy: -76.768 flat angles C4'-P-C4' energy: -88.120 flat angles P-C4'-P energy: -51.388 tors. eta vs tors. theta energy: -74.615 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1121.350572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.350572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.950572 (E_RNA) where: Base-Base interactions energy: -586.235 where: short stacking energy: -224.504 Base-Backbone interact. energy: -0.201 local terms energy: -322.514866 where: bonds (distance) C4'-P energy: -66.608 bonds (distance) P-C4' energy: -75.924 flat angles C4'-P-C4' energy: -76.634 flat angles P-C4'-P energy: -37.058 tors. eta vs tors. theta energy: -66.291 Dist. restrs. and SS energy: -212.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -981.006289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.006289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.606289 (E_RNA) where: Base-Base interactions energy: -515.909 where: short stacking energy: -213.862 Base-Backbone interact. energy: -2.851 local terms energy: -321.846440 where: bonds (distance) C4'-P energy: -73.007 bonds (distance) P-C4' energy: -66.216 flat angles C4'-P-C4' energy: -72.264 flat angles P-C4'-P energy: -50.227 tors. eta vs tors. theta energy: -60.132 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -679.612221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.612221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.812221 (E_RNA) where: Base-Base interactions energy: -316.899 where: short stacking energy: -143.236 Base-Backbone interact. energy: 2.395 local terms energy: -255.308222 where: bonds (distance) C4'-P energy: -55.745 bonds (distance) P-C4' energy: -76.275 flat angles C4'-P-C4' energy: -58.542 flat angles P-C4'-P energy: -51.208 tors. eta vs tors. theta energy: -13.539 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1703.321209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.321209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.321209 (E_RNA) where: Base-Base interactions energy: -1001.579 where: short stacking energy: -393.299 Base-Backbone interact. energy: -0.511 local terms energy: -440.231265 where: bonds (distance) C4'-P energy: -87.293 bonds (distance) P-C4' energy: -71.047 flat angles C4'-P-C4' energy: -93.169 flat angles P-C4'-P energy: -65.266 tors. eta vs tors. theta energy: -123.455 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1660.728079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.728079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.128079 (E_RNA) where: Base-Base interactions energy: -943.929 where: short stacking energy: -368.074 Base-Backbone interact. energy: -0.885 local terms energy: -424.314166 where: bonds (distance) C4'-P energy: -82.270 bonds (distance) P-C4' energy: -85.268 flat angles C4'-P-C4' energy: -85.180 flat angles P-C4'-P energy: -60.147 tors. eta vs tors. theta energy: -111.449 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1594.235562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.235562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.235562 (E_RNA) where: Base-Base interactions energy: -923.724 where: short stacking energy: -411.228 Base-Backbone interact. energy: -0.533 local terms energy: -453.978714 where: bonds (distance) C4'-P energy: -93.146 bonds (distance) P-C4' energy: -82.614 flat angles C4'-P-C4' energy: -101.233 flat angles P-C4'-P energy: -60.724 tors. eta vs tors. theta energy: -116.261 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1466.791678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.791678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.391678 (E_RNA) where: Base-Base interactions energy: -842.556 where: short stacking energy: -343.543 Base-Backbone interact. energy: 0.713 local terms energy: -412.548175 where: bonds (distance) C4'-P energy: -79.950 bonds (distance) P-C4' energy: -91.555 flat angles C4'-P-C4' energy: -90.145 flat angles P-C4'-P energy: -48.240 tors. eta vs tors. theta energy: -102.658 Dist. restrs. and SS energy: -212.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1484.236331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.236331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.236331 (E_RNA) where: Base-Base interactions energy: -844.067 where: short stacking energy: -341.545 Base-Backbone interact. energy: 2.046 local terms energy: -426.215471 where: bonds (distance) C4'-P energy: -82.926 bonds (distance) P-C4' energy: -82.269 flat angles C4'-P-C4' energy: -91.248 flat angles P-C4'-P energy: -64.544 tors. eta vs tors. theta energy: -105.229 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1505.348783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.348783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.548783 (E_RNA) where: Base-Base interactions energy: -877.808 where: short stacking energy: -351.300 Base-Backbone interact. energy: 1.544 local terms energy: -393.284871 where: bonds (distance) C4'-P energy: -64.927 bonds (distance) P-C4' energy: -79.182 flat angles C4'-P-C4' energy: -84.782 flat angles P-C4'-P energy: -60.845 tors. eta vs tors. theta energy: -103.549 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1216.373182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.373182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.773182 (E_RNA) where: Base-Base interactions energy: -666.000 where: short stacking energy: -269.760 Base-Backbone interact. energy: 6.069 local terms energy: -336.843139 where: bonds (distance) C4'-P energy: -67.690 bonds (distance) P-C4' energy: -80.134 flat angles C4'-P-C4' energy: -80.830 flat angles P-C4'-P energy: -41.590 tors. eta vs tors. theta energy: -66.598 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1198.509873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.509873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.309873 (E_RNA) where: Base-Base interactions energy: -666.221 where: short stacking energy: -235.311 Base-Backbone interact. energy: 10.504 local terms energy: -337.592997 where: bonds (distance) C4'-P energy: -77.196 bonds (distance) P-C4' energy: -76.659 flat angles C4'-P-C4' energy: -70.816 flat angles P-C4'-P energy: -40.652 tors. eta vs tors. theta energy: -72.271 Dist. restrs. and SS energy: -205.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -973.967383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.967383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.367383 (E_RNA) where: Base-Base interactions energy: -479.325 where: short stacking energy: -213.853 Base-Backbone interact. energy: -1.416 local terms energy: -345.626714 where: bonds (distance) C4'-P energy: -78.830 bonds (distance) P-C4' energy: -81.774 flat angles C4'-P-C4' energy: -88.423 flat angles P-C4'-P energy: -44.082 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -712.655213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.655213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.655213 (E_RNA) where: Base-Base interactions energy: -359.814 where: short stacking energy: -192.447 Base-Backbone interact. energy: 6.439 local terms energy: -260.280771 where: bonds (distance) C4'-P energy: -65.268 bonds (distance) P-C4' energy: -82.711 flat angles C4'-P-C4' energy: -65.423 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -25.981 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1704.542908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.542908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.342908 (E_RNA) where: Base-Base interactions energy: -999.214 where: short stacking energy: -421.434 Base-Backbone interact. energy: -1.516 local terms energy: -453.612672 where: bonds (distance) C4'-P energy: -90.204 bonds (distance) P-C4' energy: -74.695 flat angles C4'-P-C4' energy: -94.312 flat angles P-C4'-P energy: -66.258 tors. eta vs tors. theta energy: -128.145 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1645.877831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.877831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.077831 (E_RNA) where: Base-Base interactions energy: -915.263 where: short stacking energy: -367.045 Base-Backbone interact. energy: -1.358 local terms energy: -448.456443 where: bonds (distance) C4'-P energy: -80.118 bonds (distance) P-C4' energy: -91.631 flat angles C4'-P-C4' energy: -93.848 flat angles P-C4'-P energy: -65.706 tors. eta vs tors. theta energy: -117.153 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1581.640000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.640000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.040000 (E_RNA) where: Base-Base interactions energy: -932.097 where: short stacking energy: -385.753 Base-Backbone interact. energy: -0.969 local terms energy: -428.973490 where: bonds (distance) C4'-P energy: -73.125 bonds (distance) P-C4' energy: -81.908 flat angles C4'-P-C4' energy: -94.977 flat angles P-C4'-P energy: -57.139 tors. eta vs tors. theta energy: -121.824 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1521.967091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.967091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.367091 (E_RNA) where: Base-Base interactions energy: -877.374 where: short stacking energy: -350.490 Base-Backbone interact. energy: 0.388 local terms energy: -416.381220 where: bonds (distance) C4'-P energy: -80.395 bonds (distance) P-C4' energy: -85.122 flat angles C4'-P-C4' energy: -87.579 flat angles P-C4'-P energy: -59.681 tors. eta vs tors. theta energy: -103.604 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1424.746734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.746734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.946734 (E_RNA) where: Base-Base interactions energy: -801.794 where: short stacking energy: -316.665 Base-Backbone interact. energy: -2.316 local terms energy: -411.836948 where: bonds (distance) C4'-P energy: -83.113 bonds (distance) P-C4' energy: -82.710 flat angles C4'-P-C4' energy: -78.016 flat angles P-C4'-P energy: -63.409 tors. eta vs tors. theta energy: -104.589 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1539.075855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.075855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.875855 (E_RNA) where: Base-Base interactions energy: -899.383 where: short stacking energy: -373.425 Base-Backbone interact. energy: -0.557 local terms energy: -388.935617 where: bonds (distance) C4'-P energy: -74.559 bonds (distance) P-C4' energy: -66.338 flat angles C4'-P-C4' energy: -84.024 flat angles P-C4'-P energy: -42.658 tors. eta vs tors. theta energy: -121.357 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1275.541698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.541698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.341698 (E_RNA) where: Base-Base interactions energy: -715.830 where: short stacking energy: -292.088 Base-Backbone interact. energy: -2.741 local terms energy: -351.769924 where: bonds (distance) C4'-P energy: -70.855 bonds (distance) P-C4' energy: -68.278 flat angles C4'-P-C4' energy: -85.843 flat angles P-C4'-P energy: -56.060 tors. eta vs tors. theta energy: -70.735 Dist. restrs. and SS energy: -205.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1191.054099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.054099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.054099 (E_RNA) where: Base-Base interactions energy: -690.812 where: short stacking energy: -277.889 Base-Backbone interact. energy: 0.870 local terms energy: -312.111698 where: bonds (distance) C4'-P energy: -63.774 bonds (distance) P-C4' energy: -68.100 flat angles C4'-P-C4' energy: -72.029 flat angles P-C4'-P energy: -39.320 tors. eta vs tors. theta energy: -68.888 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -984.987363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.987363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.787363 (E_RNA) where: Base-Base interactions energy: -498.685 where: short stacking energy: -200.385 Base-Backbone interact. energy: 1.379 local terms energy: -327.481854 where: bonds (distance) C4'-P energy: -76.601 bonds (distance) P-C4' energy: -83.396 flat angles C4'-P-C4' energy: -74.569 flat angles P-C4'-P energy: -56.490 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -686.899918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.899918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.099918 (E_RNA) where: Base-Base interactions energy: -331.840 where: short stacking energy: -115.414 Base-Backbone interact. energy: -1.037 local terms energy: -253.222728 where: bonds (distance) C4'-P energy: -72.707 bonds (distance) P-C4' energy: -82.489 flat angles C4'-P-C4' energy: -54.878 flat angles P-C4'-P energy: -49.747 tors. eta vs tors. theta energy: 6.598 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1712.901142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.901142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.701142 (E_RNA) where: Base-Base interactions energy: -1021.918 where: short stacking energy: -410.951 Base-Backbone interact. energy: 0.148 local terms energy: -449.931712 where: bonds (distance) C4'-P energy: -89.650 bonds (distance) P-C4' energy: -79.902 flat angles C4'-P-C4' energy: -108.833 flat angles P-C4'-P energy: -60.567 tors. eta vs tors. theta energy: -110.979 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1645.769150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.769150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.969150 (E_RNA) where: Base-Base interactions energy: -941.291 where: short stacking energy: -379.317 Base-Backbone interact. energy: -1.225 local terms energy: -431.453830 where: bonds (distance) C4'-P energy: -90.265 bonds (distance) P-C4' energy: -82.263 flat angles C4'-P-C4' energy: -91.796 flat angles P-C4'-P energy: -57.139 tors. eta vs tors. theta energy: -109.992 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1641.762077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.762077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.962077 (E_RNA) where: Base-Base interactions energy: -964.165 where: short stacking energy: -405.526 Base-Backbone interact. energy: 0.105 local terms energy: -459.902746 where: bonds (distance) C4'-P energy: -88.772 bonds (distance) P-C4' energy: -87.857 flat angles C4'-P-C4' energy: -92.792 flat angles P-C4'-P energy: -64.951 tors. eta vs tors. theta energy: -125.530 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1522.647549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.647549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.247549 (E_RNA) where: Base-Base interactions energy: -902.279 where: short stacking energy: -356.651 Base-Backbone interact. energy: -1.502 local terms energy: -388.466552 where: bonds (distance) C4'-P energy: -66.593 bonds (distance) P-C4' energy: -82.715 flat angles C4'-P-C4' energy: -91.495 flat angles P-C4'-P energy: -45.495 tors. eta vs tors. theta energy: -102.169 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1531.686587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.686587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.686587 (E_RNA) where: Base-Base interactions energy: -867.806 where: short stacking energy: -375.685 Base-Backbone interact. energy: -0.865 local terms energy: -420.016162 where: bonds (distance) C4'-P energy: -85.699 bonds (distance) P-C4' energy: -88.612 flat angles C4'-P-C4' energy: -85.590 flat angles P-C4'-P energy: -47.435 tors. eta vs tors. theta energy: -112.681 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1412.620042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.620042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.820042 (E_RNA) where: Base-Base interactions energy: -812.850 where: short stacking energy: -316.697 Base-Backbone interact. energy: -0.909 local terms energy: -372.061033 where: bonds (distance) C4'-P energy: -64.740 bonds (distance) P-C4' energy: -75.485 flat angles C4'-P-C4' energy: -84.345 flat angles P-C4'-P energy: -57.975 tors. eta vs tors. theta energy: -89.516 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1334.780198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.780198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.980198 (E_RNA) where: Base-Base interactions energy: -750.922 where: short stacking energy: -293.772 Base-Backbone interact. energy: -0.450 local terms energy: -347.608414 where: bonds (distance) C4'-P energy: -67.797 bonds (distance) P-C4' energy: -92.546 flat angles C4'-P-C4' energy: -70.827 flat angles P-C4'-P energy: -43.670 tors. eta vs tors. theta energy: -72.768 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1185.960884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.960884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.560884 (E_RNA) where: Base-Base interactions energy: -664.152 where: short stacking energy: -253.234 Base-Backbone interact. energy: -1.787 local terms energy: -334.622510 where: bonds (distance) C4'-P energy: -68.498 bonds (distance) P-C4' energy: -77.840 flat angles C4'-P-C4' energy: -80.659 flat angles P-C4'-P energy: -48.732 tors. eta vs tors. theta energy: -58.893 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -935.900499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.900499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.700499 (E_RNA) where: Base-Base interactions energy: -512.138 where: short stacking energy: -226.007 Base-Backbone interact. energy: 3.015 local terms energy: -293.577696 where: bonds (distance) C4'-P energy: -74.335 bonds (distance) P-C4' energy: -57.290 flat angles C4'-P-C4' energy: -65.502 flat angles P-C4'-P energy: -56.216 tors. eta vs tors. theta energy: -40.235 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -715.722654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.722654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.722654 (E_RNA) where: Base-Base interactions energy: -357.295 where: short stacking energy: -185.169 Base-Backbone interact. energy: 2.666 local terms energy: -262.093765 where: bonds (distance) C4'-P energy: -59.357 bonds (distance) P-C4' energy: -72.429 flat angles C4'-P-C4' energy: -79.025 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -22.126 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1739.811794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.811794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.411794 (E_RNA) where: Base-Base interactions energy: -1014.158 where: short stacking energy: -386.998 Base-Backbone interact. energy: -0.116 local terms energy: -468.137861 where: bonds (distance) C4'-P energy: -90.803 bonds (distance) P-C4' energy: -96.610 flat angles C4'-P-C4' energy: -92.818 flat angles P-C4'-P energy: -68.738 tors. eta vs tors. theta energy: -119.168 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1656.256989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.256989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.056989 (E_RNA) where: Base-Base interactions energy: -924.386 where: short stacking energy: -374.658 Base-Backbone interact. energy: -1.651 local terms energy: -444.020163 where: bonds (distance) C4'-P energy: -92.029 bonds (distance) P-C4' energy: -78.283 flat angles C4'-P-C4' energy: -95.859 flat angles P-C4'-P energy: -58.650 tors. eta vs tors. theta energy: -119.199 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1613.047418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.047418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.447418 (E_RNA) where: Base-Base interactions energy: -968.312 where: short stacking energy: -422.977 Base-Backbone interact. energy: 0.550 local terms energy: -443.685474 where: bonds (distance) C4'-P energy: -88.346 bonds (distance) P-C4' energy: -73.607 flat angles C4'-P-C4' energy: -91.892 flat angles P-C4'-P energy: -69.426 tors. eta vs tors. theta energy: -120.413 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1601.732392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.732392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.932392 (E_RNA) where: Base-Base interactions energy: -924.704 where: short stacking energy: -390.013 Base-Backbone interact. energy: -3.619 local terms energy: -428.609072 where: bonds (distance) C4'-P energy: -75.123 bonds (distance) P-C4' energy: -80.736 flat angles C4'-P-C4' energy: -97.184 flat angles P-C4'-P energy: -62.222 tors. eta vs tors. theta energy: -113.344 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1496.220276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.220276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.620276 (E_RNA) where: Base-Base interactions energy: -878.833 where: short stacking energy: -353.998 Base-Backbone interact. energy: -0.919 local terms energy: -387.868268 where: bonds (distance) C4'-P energy: -64.872 bonds (distance) P-C4' energy: -65.845 flat angles C4'-P-C4' energy: -79.017 flat angles P-C4'-P energy: -66.825 tors. eta vs tors. theta energy: -111.309 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1406.255023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.255023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.655023 (E_RNA) where: Base-Base interactions energy: -814.290 where: short stacking energy: -317.893 Base-Backbone interact. energy: -1.206 local terms energy: -371.158830 where: bonds (distance) C4'-P energy: -67.875 bonds (distance) P-C4' energy: -80.171 flat angles C4'-P-C4' energy: -83.932 flat angles P-C4'-P energy: -51.058 tors. eta vs tors. theta energy: -88.122 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1334.297629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.297629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.697629 (E_RNA) where: Base-Base interactions energy: -775.880 where: short stacking energy: -296.646 Base-Backbone interact. energy: 3.930 local terms energy: -324.748096 where: bonds (distance) C4'-P energy: -65.391 bonds (distance) P-C4' energy: -74.720 flat angles C4'-P-C4' energy: -70.303 flat angles P-C4'-P energy: -35.985 tors. eta vs tors. theta energy: -78.349 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1185.575009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.575009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.975009 (E_RNA) where: Base-Base interactions energy: -622.718 where: short stacking energy: -246.091 Base-Backbone interact. energy: -1.691 local terms energy: -341.565234 where: bonds (distance) C4'-P energy: -75.420 bonds (distance) P-C4' energy: -75.806 flat angles C4'-P-C4' energy: -83.132 flat angles P-C4'-P energy: -42.891 tors. eta vs tors. theta energy: -64.315 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -947.963426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.963426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.763426 (E_RNA) where: Base-Base interactions energy: -512.219 where: short stacking energy: -239.137 Base-Backbone interact. energy: 1.297 local terms energy: -303.841792 where: bonds (distance) C4'-P energy: -65.689 bonds (distance) P-C4' energy: -61.566 flat angles C4'-P-C4' energy: -79.392 flat angles P-C4'-P energy: -50.896 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -695.665650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.665650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.865650 (E_RNA) where: Base-Base interactions energy: -319.981 where: short stacking energy: -157.831 Base-Backbone interact. energy: 5.181 local terms energy: -280.066434 where: bonds (distance) C4'-P energy: -68.822 bonds (distance) P-C4' energy: -83.231 flat angles C4'-P-C4' energy: -68.410 flat angles P-C4'-P energy: -43.808 tors. eta vs tors. theta energy: -15.796 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1725.333096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.333096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.333096 (E_RNA) where: Base-Base interactions energy: -1031.044 where: short stacking energy: -400.078 Base-Backbone interact. energy: -1.623 local terms energy: -458.665860 where: bonds (distance) C4'-P energy: -88.906 bonds (distance) P-C4' energy: -83.806 flat angles C4'-P-C4' energy: -99.671 flat angles P-C4'-P energy: -64.651 tors. eta vs tors. theta energy: -121.632 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1646.629623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.629623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.229623 (E_RNA) where: Base-Base interactions energy: -930.970 where: short stacking energy: -374.768 Base-Backbone interact. energy: -2.098 local terms energy: -447.161934 where: bonds (distance) C4'-P energy: -82.826 bonds (distance) P-C4' energy: -81.750 flat angles C4'-P-C4' energy: -94.663 flat angles P-C4'-P energy: -72.313 tors. eta vs tors. theta energy: -115.610 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1586.862181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.862181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.062181 (E_RNA) where: Base-Base interactions energy: -944.276 where: short stacking energy: -399.690 Base-Backbone interact. energy: -0.389 local terms energy: -442.397776 where: bonds (distance) C4'-P energy: -66.762 bonds (distance) P-C4' energy: -86.584 flat angles C4'-P-C4' energy: -98.584 flat angles P-C4'-P energy: -68.272 tors. eta vs tors. theta energy: -122.197 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1575.351178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.351178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.151178 (E_RNA) where: Base-Base interactions energy: -897.771 where: short stacking energy: -383.785 Base-Backbone interact. energy: -1.532 local terms energy: -425.847886 where: bonds (distance) C4'-P energy: -76.977 bonds (distance) P-C4' energy: -74.207 flat angles C4'-P-C4' energy: -94.102 flat angles P-C4'-P energy: -65.435 tors. eta vs tors. theta energy: -115.127 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1422.547273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.547273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.747273 (E_RNA) where: Base-Base interactions energy: -803.297 where: short stacking energy: -308.888 Base-Backbone interact. energy: 0.074 local terms energy: -392.524097 where: bonds (distance) C4'-P energy: -74.892 bonds (distance) P-C4' energy: -90.294 flat angles C4'-P-C4' energy: -90.742 flat angles P-C4'-P energy: -51.602 tors. eta vs tors. theta energy: -84.994 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1387.636725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.636725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.236725 (E_RNA) where: Base-Base interactions energy: -807.931 where: short stacking energy: -327.293 Base-Backbone interact. energy: -0.621 local terms energy: -348.684697 where: bonds (distance) C4'-P energy: -65.076 bonds (distance) P-C4' energy: -85.677 flat angles C4'-P-C4' energy: -71.765 flat angles P-C4'-P energy: -43.061 tors. eta vs tors. theta energy: -83.105 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1282.668188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.668188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.868188 (E_RNA) where: Base-Base interactions energy: -728.603 where: short stacking energy: -308.744 Base-Backbone interact. energy: -1.760 local terms energy: -343.505985 where: bonds (distance) C4'-P energy: -67.234 bonds (distance) P-C4' energy: -68.197 flat angles C4'-P-C4' energy: -83.450 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -71.713 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1297.504578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.504578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.704578 (E_RNA) where: Base-Base interactions energy: -707.321 where: short stacking energy: -276.345 Base-Backbone interact. energy: 4.231 local terms energy: -349.614404 where: bonds (distance) C4'-P energy: -72.244 bonds (distance) P-C4' energy: -71.988 flat angles C4'-P-C4' energy: -79.783 flat angles P-C4'-P energy: -45.364 tors. eta vs tors. theta energy: -80.236 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -942.884018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.884018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.884018 (E_RNA) where: Base-Base interactions energy: -489.250 where: short stacking energy: -218.970 Base-Backbone interact. energy: -1.532 local terms energy: -317.101830 where: bonds (distance) C4'-P energy: -69.580 bonds (distance) P-C4' energy: -84.800 flat angles C4'-P-C4' energy: -76.126 flat angles P-C4'-P energy: -39.314 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -697.261073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.261073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.061073 (E_RNA) where: Base-Base interactions energy: -333.061 where: short stacking energy: -172.460 Base-Backbone interact. energy: -0.915 local terms energy: -266.085357 where: bonds (distance) C4'-P energy: -61.697 bonds (distance) P-C4' energy: -87.989 flat angles C4'-P-C4' energy: -63.528 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -21.915 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1718.875765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.875765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.075765 (E_RNA) where: Base-Base interactions energy: -1013.815 where: short stacking energy: -387.090 Base-Backbone interact. energy: 0.877 local terms energy: -461.137627 where: bonds (distance) C4'-P energy: -89.748 bonds (distance) P-C4' energy: -83.426 flat angles C4'-P-C4' energy: -100.005 flat angles P-C4'-P energy: -63.107 tors. eta vs tors. theta energy: -124.853 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1630.909913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.909913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.309913 (E_RNA) where: Base-Base interactions energy: -960.140 where: short stacking energy: -414.268 Base-Backbone interact. energy: 0.139 local terms energy: -460.309363 where: bonds (distance) C4'-P energy: -83.909 bonds (distance) P-C4' energy: -93.663 flat angles C4'-P-C4' energy: -84.396 flat angles P-C4'-P energy: -58.639 tors. eta vs tors. theta energy: -139.704 Dist. restrs. and SS energy: -210.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1632.139743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.139743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.339743 (E_RNA) where: Base-Base interactions energy: -932.610 where: short stacking energy: -379.954 Base-Backbone interact. energy: -2.330 local terms energy: -434.399252 where: bonds (distance) C4'-P energy: -71.877 bonds (distance) P-C4' energy: -93.262 flat angles C4'-P-C4' energy: -97.723 flat angles P-C4'-P energy: -59.725 tors. eta vs tors. theta energy: -111.813 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1631.143659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.143659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.143659 (E_RNA) where: Base-Base interactions energy: -928.671 where: short stacking energy: -390.916 Base-Backbone interact. energy: -0.917 local terms energy: -467.555907 where: bonds (distance) C4'-P energy: -81.302 bonds (distance) P-C4' energy: -86.291 flat angles C4'-P-C4' energy: -96.365 flat angles P-C4'-P energy: -72.197 tors. eta vs tors. theta energy: -131.401 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1440.296759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.296759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.296759 (E_RNA) where: Base-Base interactions energy: -844.605 where: short stacking energy: -341.088 Base-Backbone interact. energy: -0.039 local terms energy: -388.652954 where: bonds (distance) C4'-P energy: -69.266 bonds (distance) P-C4' energy: -78.517 flat angles C4'-P-C4' energy: -75.302 flat angles P-C4'-P energy: -64.744 tors. eta vs tors. theta energy: -100.824 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1394.373591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.373591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.373591 (E_RNA) where: Base-Base interactions energy: -805.794 where: short stacking energy: -318.045 Base-Backbone interact. energy: -0.421 local terms energy: -363.158789 where: bonds (distance) C4'-P energy: -73.923 bonds (distance) P-C4' energy: -79.603 flat angles C4'-P-C4' energy: -75.186 flat angles P-C4'-P energy: -47.296 tors. eta vs tors. theta energy: -87.151 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1241.829677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.829677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.429677 (E_RNA) where: Base-Base interactions energy: -652.954 where: short stacking energy: -268.629 Base-Backbone interact. energy: -3.066 local terms energy: -364.410447 where: bonds (distance) C4'-P energy: -73.741 bonds (distance) P-C4' energy: -74.239 flat angles C4'-P-C4' energy: -84.913 flat angles P-C4'-P energy: -51.776 tors. eta vs tors. theta energy: -79.741 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1292.093658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.093658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.493658 (E_RNA) where: Base-Base interactions energy: -727.684 where: short stacking energy: -290.889 Base-Backbone interact. energy: -0.935 local terms energy: -334.875011 where: bonds (distance) C4'-P energy: -66.532 bonds (distance) P-C4' energy: -80.924 flat angles C4'-P-C4' energy: -62.284 flat angles P-C4'-P energy: -46.160 tors. eta vs tors. theta energy: -78.976 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -927.038965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.038965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.638965 (E_RNA) where: Base-Base interactions energy: -489.369 where: short stacking energy: -240.949 Base-Backbone interact. energy: -0.241 local terms energy: -306.028887 where: bonds (distance) C4'-P energy: -73.582 bonds (distance) P-C4' energy: -69.549 flat angles C4'-P-C4' energy: -80.287 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -675.329058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.329058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.129058 (E_RNA) where: Base-Base interactions energy: -312.274 where: short stacking energy: -147.049 Base-Backbone interact. energy: -3.719 local terms energy: -262.136092 where: bonds (distance) C4'-P energy: -66.067 bonds (distance) P-C4' energy: -86.071 flat angles C4'-P-C4' energy: -68.136 flat angles P-C4'-P energy: -42.686 tors. eta vs tors. theta energy: 0.823 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1729.052838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.052838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.852838 (E_RNA) where: Base-Base interactions energy: -1005.488 where: short stacking energy: -386.140 Base-Backbone interact. energy: 0.280 local terms energy: -464.645622 where: bonds (distance) C4'-P energy: -88.455 bonds (distance) P-C4' energy: -102.558 flat angles C4'-P-C4' energy: -91.255 flat angles P-C4'-P energy: -60.834 tors. eta vs tors. theta energy: -121.544 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1662.105465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.105465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.905465 (E_RNA) where: Base-Base interactions energy: -971.574 where: short stacking energy: -401.215 Base-Backbone interact. energy: -1.254 local terms energy: -475.077690 where: bonds (distance) C4'-P energy: -95.704 bonds (distance) P-C4' energy: -81.561 flat angles C4'-P-C4' energy: -87.270 flat angles P-C4'-P energy: -69.838 tors. eta vs tors. theta energy: -140.705 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1620.027048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.027048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.627048 (E_RNA) where: Base-Base interactions energy: -935.138 where: short stacking energy: -376.994 Base-Backbone interact. energy: -0.426 local terms energy: -400.062631 where: bonds (distance) C4'-P energy: -78.107 bonds (distance) P-C4' energy: -67.721 flat angles C4'-P-C4' energy: -87.526 flat angles P-C4'-P energy: -64.161 tors. eta vs tors. theta energy: -102.548 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1613.349890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.349890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.749890 (E_RNA) where: Base-Base interactions energy: -934.157 where: short stacking energy: -399.766 Base-Backbone interact. energy: -1.043 local terms energy: -440.550402 where: bonds (distance) C4'-P energy: -75.229 bonds (distance) P-C4' energy: -82.838 flat angles C4'-P-C4' energy: -94.200 flat angles P-C4'-P energy: -66.318 tors. eta vs tors. theta energy: -121.966 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1468.244637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.244637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.444637 (E_RNA) where: Base-Base interactions energy: -871.561 where: short stacking energy: -367.287 Base-Backbone interact. energy: -0.738 local terms energy: -396.145563 where: bonds (distance) C4'-P energy: -89.632 bonds (distance) P-C4' energy: -82.352 flat angles C4'-P-C4' energy: -71.475 flat angles P-C4'-P energy: -55.827 tors. eta vs tors. theta energy: -96.860 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1388.272894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.272894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.072894 (E_RNA) where: Base-Base interactions energy: -804.802 where: short stacking energy: -305.645 Base-Backbone interact. energy: -1.365 local terms energy: -358.905940 where: bonds (distance) C4'-P energy: -64.390 bonds (distance) P-C4' energy: -69.666 flat angles C4'-P-C4' energy: -87.166 flat angles P-C4'-P energy: -45.658 tors. eta vs tors. theta energy: -92.026 Dist. restrs. and SS energy: -223.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1378.014817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.014817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.214817 (E_RNA) where: Base-Base interactions energy: -790.388 where: short stacking energy: -331.962 Base-Backbone interact. energy: -0.516 local terms energy: -351.310815 where: bonds (distance) C4'-P energy: -73.570 bonds (distance) P-C4' energy: -71.600 flat angles C4'-P-C4' energy: -77.262 flat angles P-C4'-P energy: -36.984 tors. eta vs tors. theta energy: -91.896 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1175.243820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.243820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.443820 (E_RNA) where: Base-Base interactions energy: -618.340 where: short stacking energy: -258.789 Base-Backbone interact. energy: -2.717 local terms energy: -336.386787 where: bonds (distance) C4'-P energy: -75.266 bonds (distance) P-C4' energy: -61.444 flat angles C4'-P-C4' energy: -72.862 flat angles P-C4'-P energy: -56.788 tors. eta vs tors. theta energy: -70.026 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -953.011873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.011873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.611873 (E_RNA) where: Base-Base interactions energy: -502.100 where: short stacking energy: -224.368 Base-Backbone interact. energy: -2.166 local terms energy: -308.346346 where: bonds (distance) C4'-P energy: -70.664 bonds (distance) P-C4' energy: -77.627 flat angles C4'-P-C4' energy: -75.319 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -54.087 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -745.539189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.539189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.539189 (E_RNA) where: Base-Base interactions energy: -353.940 where: short stacking energy: -175.173 Base-Backbone interact. energy: 5.013 local terms energy: -279.612402 where: bonds (distance) C4'-P energy: -75.111 bonds (distance) P-C4' energy: -80.879 flat angles C4'-P-C4' energy: -71.359 flat angles P-C4'-P energy: -44.770 tors. eta vs tors. theta energy: -7.493 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1719.189889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.189889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.589889 (E_RNA) where: Base-Base interactions energy: -997.578 where: short stacking energy: -382.506 Base-Backbone interact. energy: -3.258 local terms energy: -480.754321 where: bonds (distance) C4'-P energy: -94.683 bonds (distance) P-C4' energy: -95.039 flat angles C4'-P-C4' energy: -111.187 flat angles P-C4'-P energy: -54.107 tors. eta vs tors. theta energy: -125.739 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1658.728540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.728540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.928540 (E_RNA) where: Base-Base interactions energy: -925.183 where: short stacking energy: -382.733 Base-Backbone interact. energy: -0.253 local terms energy: -452.492988 where: bonds (distance) C4'-P energy: -85.421 bonds (distance) P-C4' energy: -93.579 flat angles C4'-P-C4' energy: -95.212 flat angles P-C4'-P energy: -58.495 tors. eta vs tors. theta energy: -119.785 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1607.169279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.169279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.569279 (E_RNA) where: Base-Base interactions energy: -917.228 where: short stacking energy: -412.306 Base-Backbone interact. energy: 4.881 local terms energy: -466.221925 where: bonds (distance) C4'-P energy: -86.380 bonds (distance) P-C4' energy: -82.830 flat angles C4'-P-C4' energy: -89.164 flat angles P-C4'-P energy: -74.973 tors. eta vs tors. theta energy: -132.875 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1579.685158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.685158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.285158 (E_RNA) where: Base-Base interactions energy: -925.304 where: short stacking energy: -366.814 Base-Backbone interact. energy: -1.004 local terms energy: -413.977918 where: bonds (distance) C4'-P energy: -72.852 bonds (distance) P-C4' energy: -80.675 flat angles C4'-P-C4' energy: -91.775 flat angles P-C4'-P energy: -48.842 tors. eta vs tors. theta energy: -119.834 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1456.319490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.319490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.719490 (E_RNA) where: Base-Base interactions energy: -833.090 where: short stacking energy: -359.008 Base-Backbone interact. energy: 0.590 local terms energy: -404.219593 where: bonds (distance) C4'-P energy: -71.641 bonds (distance) P-C4' energy: -84.813 flat angles C4'-P-C4' energy: -86.793 flat angles P-C4'-P energy: -50.957 tors. eta vs tors. theta energy: -110.015 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1363.447887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.447887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.247887 (E_RNA) where: Base-Base interactions energy: -778.400 where: short stacking energy: -311.786 Base-Backbone interact. energy: -2.434 local terms energy: -386.414241 where: bonds (distance) C4'-P energy: -79.220 bonds (distance) P-C4' energy: -92.852 flat angles C4'-P-C4' energy: -87.137 flat angles P-C4'-P energy: -43.590 tors. eta vs tors. theta energy: -83.615 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1388.293186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.293186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.293186 (E_RNA) where: Base-Base interactions energy: -759.435 where: short stacking energy: -296.478 Base-Backbone interact. energy: -0.093 local terms energy: -358.765345 where: bonds (distance) C4'-P energy: -75.432 bonds (distance) P-C4' energy: -75.047 flat angles C4'-P-C4' energy: -70.102 flat angles P-C4'-P energy: -46.162 tors. eta vs tors. theta energy: -92.023 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1185.234234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.234234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.034234 (E_RNA) where: Base-Base interactions energy: -626.242 where: short stacking energy: -244.851 Base-Backbone interact. energy: -0.767 local terms energy: -335.026082 where: bonds (distance) C4'-P energy: -79.775 bonds (distance) P-C4' energy: -72.895 flat angles C4'-P-C4' energy: -66.018 flat angles P-C4'-P energy: -47.313 tors. eta vs tors. theta energy: -69.026 Dist. restrs. and SS energy: -223.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -997.054450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.054450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.054450 (E_RNA) where: Base-Base interactions energy: -545.246 where: short stacking energy: -222.086 Base-Backbone interact. energy: 3.960 local terms energy: -311.768330 where: bonds (distance) C4'-P energy: -69.805 bonds (distance) P-C4' energy: -66.898 flat angles C4'-P-C4' energy: -80.912 flat angles P-C4'-P energy: -55.375 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -778.698401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.698401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.098401 (E_RNA) where: Base-Base interactions energy: -419.682 where: short stacking energy: -180.239 Base-Backbone interact. energy: -5.165 local terms energy: -242.250890 where: bonds (distance) C4'-P energy: -75.141 bonds (distance) P-C4' energy: -68.170 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -43.361 tors. eta vs tors. theta energy: -12.573 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1717.925864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.925864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.125864 (E_RNA) where: Base-Base interactions energy: -1003.822 where: short stacking energy: -422.898 Base-Backbone interact. energy: -0.508 local terms energy: -468.795318 where: bonds (distance) C4'-P energy: -99.248 bonds (distance) P-C4' energy: -90.212 flat angles C4'-P-C4' energy: -99.508 flat angles P-C4'-P energy: -54.395 tors. eta vs tors. theta energy: -125.433 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1720.101167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.101167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.901167 (E_RNA) where: Base-Base interactions energy: -982.090 where: short stacking energy: -406.676 Base-Backbone interact. energy: 1.417 local terms energy: -471.228173 where: bonds (distance) C4'-P energy: -93.592 bonds (distance) P-C4' energy: -88.966 flat angles C4'-P-C4' energy: -103.581 flat angles P-C4'-P energy: -61.578 tors. eta vs tors. theta energy: -123.511 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1622.565359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.565359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.965359 (E_RNA) where: Base-Base interactions energy: -948.478 where: short stacking energy: -412.517 Base-Backbone interact. energy: -1.396 local terms energy: -453.091242 where: bonds (distance) C4'-P energy: -78.734 bonds (distance) P-C4' energy: -75.390 flat angles C4'-P-C4' energy: -105.798 flat angles P-C4'-P energy: -64.952 tors. eta vs tors. theta energy: -128.217 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1602.953664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.953664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.153664 (E_RNA) where: Base-Base interactions energy: -917.544 where: short stacking energy: -380.379 Base-Backbone interact. energy: 4.829 local terms energy: -445.438297 where: bonds (distance) C4'-P energy: -87.432 bonds (distance) P-C4' energy: -85.443 flat angles C4'-P-C4' energy: -90.399 flat angles P-C4'-P energy: -57.092 tors. eta vs tors. theta energy: -125.071 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1481.029575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.029575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.029575 (E_RNA) where: Base-Base interactions energy: -855.694 where: short stacking energy: -364.639 Base-Backbone interact. energy: -1.941 local terms energy: -407.394735 where: bonds (distance) C4'-P energy: -79.777 bonds (distance) P-C4' energy: -74.814 flat angles C4'-P-C4' energy: -90.057 flat angles P-C4'-P energy: -60.158 tors. eta vs tors. theta energy: -102.589 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1384.614081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.614081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.414081 (E_RNA) where: Base-Base interactions energy: -775.943 where: short stacking energy: -301.562 Base-Backbone interact. energy: 1.214 local terms energy: -386.684830 where: bonds (distance) C4'-P energy: -86.949 bonds (distance) P-C4' energy: -79.928 flat angles C4'-P-C4' energy: -86.902 flat angles P-C4'-P energy: -54.673 tors. eta vs tors. theta energy: -78.232 Dist. restrs. and SS energy: -223.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1437.511342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.511342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.311342 (E_RNA) where: Base-Base interactions energy: -793.716 where: short stacking energy: -298.634 Base-Backbone interact. energy: -2.155 local terms energy: -364.440315 where: bonds (distance) C4'-P energy: -71.148 bonds (distance) P-C4' energy: -82.658 flat angles C4'-P-C4' energy: -78.564 flat angles P-C4'-P energy: -36.946 tors. eta vs tors. theta energy: -95.124 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1182.750273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.750273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.950273 (E_RNA) where: Base-Base interactions energy: -616.114 where: short stacking energy: -246.039 Base-Backbone interact. energy: -1.141 local terms energy: -329.694992 where: bonds (distance) C4'-P energy: -64.992 bonds (distance) P-C4' energy: -72.152 flat angles C4'-P-C4' energy: -69.764 flat angles P-C4'-P energy: -50.217 tors. eta vs tors. theta energy: -72.570 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -933.774011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.774011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.974011 (E_RNA) where: Base-Base interactions energy: -480.195 where: short stacking energy: -215.411 Base-Backbone interact. energy: -0.743 local terms energy: -316.036035 where: bonds (distance) C4'-P energy: -64.707 bonds (distance) P-C4' energy: -94.525 flat angles C4'-P-C4' energy: -64.508 flat angles P-C4'-P energy: -41.198 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -743.404692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.404692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.004692 (E_RNA) where: Base-Base interactions energy: -369.798 where: short stacking energy: -154.086 Base-Backbone interact. energy: 4.410 local terms energy: -255.616456 where: bonds (distance) C4'-P energy: -75.418 bonds (distance) P-C4' energy: -73.433 flat angles C4'-P-C4' energy: -53.143 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -19.299 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1714.767630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.767630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.567630 (E_RNA) where: Base-Base interactions energy: -1009.401 where: short stacking energy: -392.073 Base-Backbone interact. energy: 2.136 local terms energy: -448.302869 where: bonds (distance) C4'-P energy: -86.780 bonds (distance) P-C4' energy: -86.737 flat angles C4'-P-C4' energy: -95.909 flat angles P-C4'-P energy: -63.368 tors. eta vs tors. theta energy: -115.510 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1689.809735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.809735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.409735 (E_RNA) where: Base-Base interactions energy: -972.742 where: short stacking energy: -389.072 Base-Backbone interact. energy: 0.051 local terms energy: -450.718860 where: bonds (distance) C4'-P energy: -81.388 bonds (distance) P-C4' energy: -84.594 flat angles C4'-P-C4' energy: -96.428 flat angles P-C4'-P energy: -62.365 tors. eta vs tors. theta energy: -125.944 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1623.933767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.933767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.533767 (E_RNA) where: Base-Base interactions energy: -941.680 where: short stacking energy: -389.381 Base-Backbone interact. energy: -1.230 local terms energy: -450.623850 where: bonds (distance) C4'-P energy: -92.331 bonds (distance) P-C4' energy: -74.230 flat angles C4'-P-C4' energy: -97.534 flat angles P-C4'-P energy: -57.563 tors. eta vs tors. theta energy: -128.965 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1628.683651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.683651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.883651 (E_RNA) where: Base-Base interactions energy: -926.854 where: short stacking energy: -404.399 Base-Backbone interact. energy: 0.427 local terms energy: -475.456908 where: bonds (distance) C4'-P energy: -98.105 bonds (distance) P-C4' energy: -89.593 flat angles C4'-P-C4' energy: -90.895 flat angles P-C4'-P energy: -69.682 tors. eta vs tors. theta energy: -127.181 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1513.425626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.425626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.425626 (E_RNA) where: Base-Base interactions energy: -878.651 where: short stacking energy: -363.559 Base-Backbone interact. energy: -1.962 local terms energy: -416.812218 where: bonds (distance) C4'-P energy: -90.553 bonds (distance) P-C4' energy: -81.370 flat angles C4'-P-C4' energy: -87.416 flat angles P-C4'-P energy: -53.127 tors. eta vs tors. theta energy: -104.346 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1500.667698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.667698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.467698 (E_RNA) where: Base-Base interactions energy: -850.388 where: short stacking energy: -339.956 Base-Backbone interact. energy: 1.239 local terms energy: -383.318438 where: bonds (distance) C4'-P energy: -81.062 bonds (distance) P-C4' energy: -77.007 flat angles C4'-P-C4' energy: -77.456 flat angles P-C4'-P energy: -43.943 tors. eta vs tors. theta energy: -103.850 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1283.133103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.133103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.733103 (E_RNA) where: Base-Base interactions energy: -724.859 where: short stacking energy: -315.076 Base-Backbone interact. energy: -1.143 local terms energy: -362.731076 where: bonds (distance) C4'-P energy: -70.792 bonds (distance) P-C4' energy: -78.458 flat angles C4'-P-C4' energy: -82.656 flat angles P-C4'-P energy: -45.114 tors. eta vs tors. theta energy: -85.711 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1097.030894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.030894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.430894 (E_RNA) where: Base-Base interactions energy: -579.811 where: short stacking energy: -255.163 Base-Backbone interact. energy: 2.165 local terms energy: -317.785017 where: bonds (distance) C4'-P energy: -83.477 bonds (distance) P-C4' energy: -73.247 flat angles C4'-P-C4' energy: -74.210 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -57.588 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -918.813662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.813662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.213662 (E_RNA) where: Base-Base interactions energy: -480.931 where: short stacking energy: -206.245 Base-Backbone interact. energy: -1.860 local terms energy: -297.423283 where: bonds (distance) C4'-P energy: -81.013 bonds (distance) P-C4' energy: -57.170 flat angles C4'-P-C4' energy: -70.814 flat angles P-C4'-P energy: -41.843 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -801.551060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.551060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.151060 (E_RNA) where: Base-Base interactions energy: -400.038 where: short stacking energy: -157.663 Base-Backbone interact. energy: 1.254 local terms energy: -280.367633 where: bonds (distance) C4'-P energy: -75.419 bonds (distance) P-C4' energy: -74.810 flat angles C4'-P-C4' energy: -65.581 flat angles P-C4'-P energy: -43.059 tors. eta vs tors. theta energy: -21.499 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1764.506103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.506103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.906103 (E_RNA) where: Base-Base interactions energy: -996.441 where: short stacking energy: -421.862 Base-Backbone interact. energy: -0.285 local terms energy: -476.180143 where: bonds (distance) C4'-P energy: -94.106 bonds (distance) P-C4' energy: -93.998 flat angles C4'-P-C4' energy: -88.435 flat angles P-C4'-P energy: -70.981 tors. eta vs tors. theta energy: -128.659 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1685.706388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.706388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.706388 (E_RNA) where: Base-Base interactions energy: -985.436 where: short stacking energy: -385.329 Base-Backbone interact. energy: -1.456 local terms energy: -446.814329 where: bonds (distance) C4'-P energy: -86.020 bonds (distance) P-C4' energy: -82.189 flat angles C4'-P-C4' energy: -94.206 flat angles P-C4'-P energy: -58.686 tors. eta vs tors. theta energy: -125.713 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1644.960848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.960848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.960848 (E_RNA) where: Base-Base interactions energy: -960.559 where: short stacking energy: -408.315 Base-Backbone interact. energy: -1.996 local terms energy: -439.405238 where: bonds (distance) C4'-P energy: -80.137 bonds (distance) P-C4' energy: -96.023 flat angles C4'-P-C4' energy: -86.161 flat angles P-C4'-P energy: -51.536 tors. eta vs tors. theta energy: -125.548 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1603.944929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.944929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.344929 (E_RNA) where: Base-Base interactions energy: -938.250 where: short stacking energy: -388.986 Base-Backbone interact. energy: 0.403 local terms energy: -428.498252 where: bonds (distance) C4'-P energy: -82.394 bonds (distance) P-C4' energy: -77.814 flat angles C4'-P-C4' energy: -80.638 flat angles P-C4'-P energy: -57.095 tors. eta vs tors. theta energy: -130.557 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1587.242995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.242995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.842995 (E_RNA) where: Base-Base interactions energy: -876.386 where: short stacking energy: -341.503 Base-Backbone interact. energy: 5.603 local terms energy: -423.059771 where: bonds (distance) C4'-P energy: -75.880 bonds (distance) P-C4' energy: -92.744 flat angles C4'-P-C4' energy: -86.866 flat angles P-C4'-P energy: -58.502 tors. eta vs tors. theta energy: -109.067 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1449.224540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.224540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.424540 (E_RNA) where: Base-Base interactions energy: -819.457 where: short stacking energy: -337.969 Base-Backbone interact. energy: -1.860 local terms energy: -401.107902 where: bonds (distance) C4'-P energy: -84.594 bonds (distance) P-C4' energy: -81.351 flat angles C4'-P-C4' energy: -72.191 flat angles P-C4'-P energy: -62.975 tors. eta vs tors. theta energy: -99.996 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1295.202784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.202784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.602784 (E_RNA) where: Base-Base interactions energy: -718.043 where: short stacking energy: -295.304 Base-Backbone interact. energy: 2.441 local terms energy: -369.000564 where: bonds (distance) C4'-P energy: -68.896 bonds (distance) P-C4' energy: -75.810 flat angles C4'-P-C4' energy: -91.615 flat angles P-C4'-P energy: -44.951 tors. eta vs tors. theta energy: -87.728 Dist. restrs. and SS energy: -210.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1128.804376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.804376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.604376 (E_RNA) where: Base-Base interactions energy: -599.332 where: short stacking energy: -264.689 Base-Backbone interact. energy: 0.199 local terms energy: -333.471905 where: bonds (distance) C4'-P energy: -68.500 bonds (distance) P-C4' energy: -72.256 flat angles C4'-P-C4' energy: -73.945 flat angles P-C4'-P energy: -51.349 tors. eta vs tors. theta energy: -67.422 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -937.897350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.897350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.497350 (E_RNA) where: Base-Base interactions energy: -501.350 where: short stacking energy: -217.204 Base-Backbone interact. energy: -1.877 local terms energy: -294.270200 where: bonds (distance) C4'-P energy: -65.895 bonds (distance) P-C4' energy: -60.646 flat angles C4'-P-C4' energy: -75.221 flat angles P-C4'-P energy: -42.991 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -748.714029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.714029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.714029 (E_RNA) where: Base-Base interactions energy: -367.420 where: short stacking energy: -172.738 Base-Backbone interact. energy: -1.194 local terms energy: -254.100529 where: bonds (distance) C4'-P energy: -78.349 bonds (distance) P-C4' energy: -53.427 flat angles C4'-P-C4' energy: -63.293 flat angles P-C4'-P energy: -46.034 tors. eta vs tors. theta energy: -12.997 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1756.181021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.181021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.581021 (E_RNA) where: Base-Base interactions energy: -987.810 where: short stacking energy: -416.351 Base-Backbone interact. energy: 1.196 local terms energy: -477.966643 where: bonds (distance) C4'-P energy: -90.120 bonds (distance) P-C4' energy: -98.724 flat angles C4'-P-C4' energy: -94.271 flat angles P-C4'-P energy: -65.115 tors. eta vs tors. theta energy: -129.736 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1692.554901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.554901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.554901 (E_RNA) where: Base-Base interactions energy: -980.720 where: short stacking energy: -411.313 Base-Backbone interact. energy: -2.054 local terms energy: -457.781019 where: bonds (distance) C4'-P energy: -84.125 bonds (distance) P-C4' energy: -92.282 flat angles C4'-P-C4' energy: -94.719 flat angles P-C4'-P energy: -60.080 tors. eta vs tors. theta energy: -126.575 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1672.416595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.416595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.816595 (E_RNA) where: Base-Base interactions energy: -995.043 where: short stacking energy: -390.672 Base-Backbone interact. energy: -0.423 local terms energy: -421.350168 where: bonds (distance) C4'-P energy: -78.375 bonds (distance) P-C4' energy: -84.733 flat angles C4'-P-C4' energy: -93.490 flat angles P-C4'-P energy: -49.237 tors. eta vs tors. theta energy: -115.514 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1630.184298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.184298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.384298 (E_RNA) where: Base-Base interactions energy: -970.839 where: short stacking energy: -382.716 Base-Backbone interact. energy: 0.339 local terms energy: -432.883839 where: bonds (distance) C4'-P energy: -71.688 bonds (distance) P-C4' energy: -76.955 flat angles C4'-P-C4' energy: -89.637 flat angles P-C4'-P energy: -69.041 tors. eta vs tors. theta energy: -125.563 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1567.172716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.172716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.572716 (E_RNA) where: Base-Base interactions energy: -886.840 where: short stacking energy: -356.140 Base-Backbone interact. energy: -2.734 local terms energy: -403.998676 where: bonds (distance) C4'-P energy: -78.678 bonds (distance) P-C4' energy: -88.841 flat angles C4'-P-C4' energy: -88.123 flat angles P-C4'-P energy: -50.282 tors. eta vs tors. theta energy: -98.075 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1397.039598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.039598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.239598 (E_RNA) where: Base-Base interactions energy: -797.308 where: short stacking energy: -312.318 Base-Backbone interact. energy: -0.211 local terms energy: -390.721355 where: bonds (distance) C4'-P energy: -64.689 bonds (distance) P-C4' energy: -71.827 flat angles C4'-P-C4' energy: -89.852 flat angles P-C4'-P energy: -64.502 tors. eta vs tors. theta energy: -99.851 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1292.972953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.972953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.372953 (E_RNA) where: Base-Base interactions energy: -728.925 where: short stacking energy: -312.646 Base-Backbone interact. energy: 3.977 local terms energy: -366.424525 where: bonds (distance) C4'-P energy: -80.307 bonds (distance) P-C4' energy: -73.863 flat angles C4'-P-C4' energy: -80.496 flat angles P-C4'-P energy: -42.308 tors. eta vs tors. theta energy: -89.451 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1177.378220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.378220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.378220 (E_RNA) where: Base-Base interactions energy: -630.107 where: short stacking energy: -251.056 Base-Backbone interact. energy: 2.523 local terms energy: -333.794389 where: bonds (distance) C4'-P energy: -64.750 bonds (distance) P-C4' energy: -69.057 flat angles C4'-P-C4' energy: -82.559 flat angles P-C4'-P energy: -47.012 tors. eta vs tors. theta energy: -70.416 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -924.387520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.387520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.187520 (E_RNA) where: Base-Base interactions energy: -465.295 where: short stacking energy: -209.971 Base-Backbone interact. energy: -1.051 local terms energy: -324.841671 where: bonds (distance) C4'-P energy: -68.661 bonds (distance) P-C4' energy: -85.293 flat angles C4'-P-C4' energy: -67.206 flat angles P-C4'-P energy: -42.965 tors. eta vs tors. theta energy: -60.718 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -841.366628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.366628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.566628 (E_RNA) where: Base-Base interactions energy: -437.020 where: short stacking energy: -187.027 Base-Backbone interact. energy: -0.825 local terms energy: -266.721684 where: bonds (distance) C4'-P energy: -66.149 bonds (distance) P-C4' energy: -74.990 flat angles C4'-P-C4' energy: -56.766 flat angles P-C4'-P energy: -38.981 tors. eta vs tors. theta energy: -29.835 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1755.327029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.327029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.527029 (E_RNA) where: Base-Base interactions energy: -1002.711 where: short stacking energy: -400.559 Base-Backbone interact. energy: 6.333 local terms energy: -469.149161 where: bonds (distance) C4'-P energy: -87.771 bonds (distance) P-C4' energy: -88.873 flat angles C4'-P-C4' energy: -102.328 flat angles P-C4'-P energy: -61.593 tors. eta vs tors. theta energy: -128.584 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1709.687845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.687845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.087845 (E_RNA) where: Base-Base interactions energy: -1006.561 where: short stacking energy: -407.621 Base-Backbone interact. energy: -2.782 local terms energy: -453.744022 where: bonds (distance) C4'-P energy: -77.181 bonds (distance) P-C4' energy: -95.240 flat angles C4'-P-C4' energy: -95.823 flat angles P-C4'-P energy: -61.579 tors. eta vs tors. theta energy: -123.921 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1718.210278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.210278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.210278 (E_RNA) where: Base-Base interactions energy: -1021.485 where: short stacking energy: -430.017 Base-Backbone interact. energy: 1.604 local terms energy: -464.328702 where: bonds (distance) C4'-P energy: -81.319 bonds (distance) P-C4' energy: -96.010 flat angles C4'-P-C4' energy: -101.252 flat angles P-C4'-P energy: -54.278 tors. eta vs tors. theta energy: -131.470 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1634.716673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.716673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.316673 (E_RNA) where: Base-Base interactions energy: -964.081 where: short stacking energy: -362.970 Base-Backbone interact. energy: 0.194 local terms energy: -422.429486 where: bonds (distance) C4'-P energy: -85.696 bonds (distance) P-C4' energy: -76.000 flat angles C4'-P-C4' energy: -90.439 flat angles P-C4'-P energy: -53.728 tors. eta vs tors. theta energy: -116.566 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1573.075510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.075510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.875510 (E_RNA) where: Base-Base interactions energy: -860.708 where: short stacking energy: -368.930 Base-Backbone interact. energy: -3.833 local terms energy: -422.335136 where: bonds (distance) C4'-P energy: -82.382 bonds (distance) P-C4' energy: -67.939 flat angles C4'-P-C4' energy: -100.762 flat angles P-C4'-P energy: -59.312 tors. eta vs tors. theta energy: -111.941 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1426.765664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.765664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.965664 (E_RNA) where: Base-Base interactions energy: -850.048 where: short stacking energy: -355.551 Base-Backbone interact. energy: -2.432 local terms energy: -365.485609 where: bonds (distance) C4'-P energy: -78.848 bonds (distance) P-C4' energy: -69.951 flat angles C4'-P-C4' energy: -81.790 flat angles P-C4'-P energy: -43.762 tors. eta vs tors. theta energy: -91.134 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1292.557873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.557873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.957873 (E_RNA) where: Base-Base interactions energy: -718.180 where: short stacking energy: -263.975 Base-Backbone interact. energy: 2.066 local terms energy: -356.843615 where: bonds (distance) C4'-P energy: -71.853 bonds (distance) P-C4' energy: -84.071 flat angles C4'-P-C4' energy: -81.666 flat angles P-C4'-P energy: -46.491 tors. eta vs tors. theta energy: -72.762 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1179.576952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.576952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.376952 (E_RNA) where: Base-Base interactions energy: -618.232 where: short stacking energy: -269.787 Base-Backbone interact. energy: 3.354 local terms energy: -350.498952 where: bonds (distance) C4'-P energy: -64.791 bonds (distance) P-C4' energy: -82.007 flat angles C4'-P-C4' energy: -79.035 flat angles P-C4'-P energy: -54.724 tors. eta vs tors. theta energy: -69.942 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -981.392746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.392746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.592746 (E_RNA) where: Base-Base interactions energy: -491.769 where: short stacking energy: -214.671 Base-Backbone interact. energy: -2.249 local terms energy: -350.574009 where: bonds (distance) C4'-P energy: -76.427 bonds (distance) P-C4' energy: -80.256 flat angles C4'-P-C4' energy: -97.627 flat angles P-C4'-P energy: -58.141 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -883.163010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.163010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.363010 (E_RNA) where: Base-Base interactions energy: -490.254 where: short stacking energy: -202.737 Base-Backbone interact. energy: -2.747 local terms energy: -253.361808 where: bonds (distance) C4'-P energy: -60.657 bonds (distance) P-C4' energy: -61.367 flat angles C4'-P-C4' energy: -87.631 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -26.996 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1749.631961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.631961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.831961 (E_RNA) where: Base-Base interactions energy: -992.990 where: short stacking energy: -405.839 Base-Backbone interact. energy: -2.492 local terms energy: -473.350521 where: bonds (distance) C4'-P energy: -91.215 bonds (distance) P-C4' energy: -92.237 flat angles C4'-P-C4' energy: -97.863 flat angles P-C4'-P energy: -71.428 tors. eta vs tors. theta energy: -120.608 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1727.262641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.262641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.662641 (E_RNA) where: Base-Base interactions energy: -1011.215 where: short stacking energy: -434.761 Base-Backbone interact. energy: 1.712 local terms energy: -471.160149 where: bonds (distance) C4'-P energy: -87.902 bonds (distance) P-C4' energy: -94.980 flat angles C4'-P-C4' energy: -102.303 flat angles P-C4'-P energy: -58.242 tors. eta vs tors. theta energy: -127.733 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1693.464956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.464956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.464956 (E_RNA) where: Base-Base interactions energy: -998.512 where: short stacking energy: -409.368 Base-Backbone interact. energy: -2.153 local terms energy: -467.800290 where: bonds (distance) C4'-P energy: -86.801 bonds (distance) P-C4' energy: -80.506 flat angles C4'-P-C4' energy: -99.451 flat angles P-C4'-P energy: -58.319 tors. eta vs tors. theta energy: -142.723 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1658.927867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.927867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.727867 (E_RNA) where: Base-Base interactions energy: -986.908 where: short stacking energy: -379.321 Base-Backbone interact. energy: 4.159 local terms energy: -434.978600 where: bonds (distance) C4'-P energy: -78.917 bonds (distance) P-C4' energy: -67.427 flat angles C4'-P-C4' energy: -94.650 flat angles P-C4'-P energy: -64.929 tors. eta vs tors. theta energy: -129.055 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1556.720307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.720307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.320307 (E_RNA) where: Base-Base interactions energy: -877.541 where: short stacking energy: -368.870 Base-Backbone interact. energy: -0.974 local terms energy: -402.805428 where: bonds (distance) C4'-P energy: -80.446 bonds (distance) P-C4' energy: -82.835 flat angles C4'-P-C4' energy: -79.572 flat angles P-C4'-P energy: -51.495 tors. eta vs tors. theta energy: -108.457 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1432.852451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.852451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.852451 (E_RNA) where: Base-Base interactions energy: -834.679 where: short stacking energy: -348.602 Base-Backbone interact. energy: -1.187 local terms energy: -380.987281 where: bonds (distance) C4'-P energy: -78.153 bonds (distance) P-C4' energy: -65.699 flat angles C4'-P-C4' energy: -85.664 flat angles P-C4'-P energy: -47.588 tors. eta vs tors. theta energy: -103.883 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1289.250825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.250825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.450825 (E_RNA) where: Base-Base interactions energy: -695.146 where: short stacking energy: -271.538 Base-Backbone interact. energy: -1.508 local terms energy: -374.796582 where: bonds (distance) C4'-P energy: -75.972 bonds (distance) P-C4' energy: -93.678 flat angles C4'-P-C4' energy: -85.527 flat angles P-C4'-P energy: -46.378 tors. eta vs tors. theta energy: -73.241 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1101.825789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.825789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.025789 (E_RNA) where: Base-Base interactions energy: -558.055 where: short stacking energy: -235.601 Base-Backbone interact. energy: 0.394 local terms energy: -308.364401 where: bonds (distance) C4'-P energy: -73.431 bonds (distance) P-C4' energy: -77.015 flat angles C4'-P-C4' energy: -63.700 flat angles P-C4'-P energy: -37.352 tors. eta vs tors. theta energy: -56.866 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -944.599190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.599190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.399190 (E_RNA) where: Base-Base interactions energy: -497.252 where: short stacking energy: -198.729 Base-Backbone interact. energy: -0.235 local terms energy: -304.911788 where: bonds (distance) C4'-P energy: -75.809 bonds (distance) P-C4' energy: -72.139 flat angles C4'-P-C4' energy: -79.299 flat angles P-C4'-P energy: -38.952 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -855.522150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.522150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.522150 (E_RNA) where: Base-Base interactions energy: -456.146 where: short stacking energy: -188.421 Base-Backbone interact. energy: -1.114 local terms energy: -263.262094 where: bonds (distance) C4'-P energy: -66.513 bonds (distance) P-C4' energy: -66.474 flat angles C4'-P-C4' energy: -72.838 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -24.590 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1757.570444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.570444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.370444 (E_RNA) where: Base-Base interactions energy: -1011.881 where: short stacking energy: -408.909 Base-Backbone interact. energy: -1.640 local terms energy: -448.849487 where: bonds (distance) C4'-P energy: -83.447 bonds (distance) P-C4' energy: -80.510 flat angles C4'-P-C4' energy: -92.552 flat angles P-C4'-P energy: -68.489 tors. eta vs tors. theta energy: -123.851 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1711.836920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.836920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.836920 (E_RNA) where: Base-Base interactions energy: -994.115 where: short stacking energy: -402.489 Base-Backbone interact. energy: -1.532 local terms energy: -464.190179 where: bonds (distance) C4'-P energy: -79.914 bonds (distance) P-C4' energy: -88.522 flat angles C4'-P-C4' energy: -101.606 flat angles P-C4'-P energy: -72.493 tors. eta vs tors. theta energy: -121.655 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1685.813859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.813859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.013859 (E_RNA) where: Base-Base interactions energy: -974.071 where: short stacking energy: -422.479 Base-Backbone interact. energy: 1.379 local terms energy: -477.322213 where: bonds (distance) C4'-P energy: -91.344 bonds (distance) P-C4' energy: -87.276 flat angles C4'-P-C4' energy: -98.830 flat angles P-C4'-P energy: -63.491 tors. eta vs tors. theta energy: -136.381 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1628.560028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.560028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.160028 (E_RNA) where: Base-Base interactions energy: -936.403 where: short stacking energy: -373.054 Base-Backbone interact. energy: -1.988 local terms energy: -441.769085 where: bonds (distance) C4'-P energy: -79.948 bonds (distance) P-C4' energy: -91.573 flat angles C4'-P-C4' energy: -89.622 flat angles P-C4'-P energy: -50.711 tors. eta vs tors. theta energy: -129.915 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1587.480932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.480932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.480932 (E_RNA) where: Base-Base interactions energy: -865.782 where: short stacking energy: -344.387 Base-Backbone interact. energy: -0.177 local terms energy: -442.522308 where: bonds (distance) C4'-P energy: -85.955 bonds (distance) P-C4' energy: -91.929 flat angles C4'-P-C4' energy: -85.582 flat angles P-C4'-P energy: -61.979 tors. eta vs tors. theta energy: -117.077 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1429.481128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.481128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.881128 (E_RNA) where: Base-Base interactions energy: -793.750 where: short stacking energy: -323.651 Base-Backbone interact. energy: -0.992 local terms energy: -415.138712 where: bonds (distance) C4'-P energy: -85.870 bonds (distance) P-C4' energy: -86.850 flat angles C4'-P-C4' energy: -88.607 flat angles P-C4'-P energy: -50.102 tors. eta vs tors. theta energy: -103.711 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1239.238544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.238544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.038544 (E_RNA) where: Base-Base interactions energy: -668.183 where: short stacking energy: -271.408 Base-Backbone interact. energy: 4.244 local terms energy: -352.099085 where: bonds (distance) C4'-P energy: -71.827 bonds (distance) P-C4' energy: -84.300 flat angles C4'-P-C4' energy: -81.501 flat angles P-C4'-P energy: -46.020 tors. eta vs tors. theta energy: -68.451 Dist. restrs. and SS energy: -223.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1200.550438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.550438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.550438 (E_RNA) where: Base-Base interactions energy: -636.176 where: short stacking energy: -246.315 Base-Backbone interact. energy: 1.892 local terms energy: -341.266804 where: bonds (distance) C4'-P energy: -54.566 bonds (distance) P-C4' energy: -83.889 flat angles C4'-P-C4' energy: -82.704 flat angles P-C4'-P energy: -50.227 tors. eta vs tors. theta energy: -69.881 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -948.550934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.550934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.150934 (E_RNA) where: Base-Base interactions energy: -503.482 where: short stacking energy: -226.769 Base-Backbone interact. energy: 2.706 local terms energy: -307.375179 where: bonds (distance) C4'-P energy: -68.099 bonds (distance) P-C4' energy: -62.505 flat angles C4'-P-C4' energy: -75.195 flat angles P-C4'-P energy: -55.595 tors. eta vs tors. theta energy: -45.981 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -917.871343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.871343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.471343 (E_RNA) where: Base-Base interactions energy: -478.052 where: short stacking energy: -193.537 Base-Backbone interact. energy: 0.142 local terms energy: -281.561670 where: bonds (distance) C4'-P energy: -76.133 bonds (distance) P-C4' energy: -74.295 flat angles C4'-P-C4' energy: -66.228 flat angles P-C4'-P energy: -41.635 tors. eta vs tors. theta energy: -23.271 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1764.269251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.269251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.869251 (E_RNA) where: Base-Base interactions energy: -1005.858 where: short stacking energy: -420.901 Base-Backbone interact. energy: -4.166 local terms energy: -469.845162 where: bonds (distance) C4'-P energy: -91.690 bonds (distance) P-C4' energy: -86.329 flat angles C4'-P-C4' energy: -94.999 flat angles P-C4'-P energy: -66.959 tors. eta vs tors. theta energy: -129.869 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1714.072880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.072880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.272880 (E_RNA) where: Base-Base interactions energy: -995.967 where: short stacking energy: -423.304 Base-Backbone interact. energy: -1.640 local terms energy: -462.665620 where: bonds (distance) C4'-P energy: -78.846 bonds (distance) P-C4' energy: -92.084 flat angles C4'-P-C4' energy: -105.897 flat angles P-C4'-P energy: -61.944 tors. eta vs tors. theta energy: -123.895 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1688.076407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.076407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.476407 (E_RNA) where: Base-Base interactions energy: -988.656 where: short stacking energy: -419.771 Base-Backbone interact. energy: -2.583 local terms energy: -468.238239 where: bonds (distance) C4'-P energy: -83.101 bonds (distance) P-C4' energy: -82.889 flat angles C4'-P-C4' energy: -104.816 flat angles P-C4'-P energy: -63.006 tors. eta vs tors. theta energy: -134.426 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1595.521991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.521991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.321991 (E_RNA) where: Base-Base interactions energy: -941.937 where: short stacking energy: -378.152 Base-Backbone interact. energy: -1.293 local terms energy: -420.092429 where: bonds (distance) C4'-P energy: -79.552 bonds (distance) P-C4' energy: -78.150 flat angles C4'-P-C4' energy: -75.319 flat angles P-C4'-P energy: -57.215 tors. eta vs tors. theta energy: -129.855 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1562.117689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.117689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.717689 (E_RNA) where: Base-Base interactions energy: -888.106 where: short stacking energy: -336.239 Base-Backbone interact. energy: -1.951 local terms energy: -387.661028 where: bonds (distance) C4'-P energy: -73.880 bonds (distance) P-C4' energy: -74.016 flat angles C4'-P-C4' energy: -88.624 flat angles P-C4'-P energy: -52.188 tors. eta vs tors. theta energy: -98.954 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1420.367664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.367664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.367664 (E_RNA) where: Base-Base interactions energy: -817.748 where: short stacking energy: -322.923 Base-Backbone interact. energy: -2.290 local terms energy: -384.328798 where: bonds (distance) C4'-P energy: -76.641 bonds (distance) P-C4' energy: -87.662 flat angles C4'-P-C4' energy: -90.273 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -93.667 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1325.707487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.707487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.507487 (E_RNA) where: Base-Base interactions energy: -742.368 where: short stacking energy: -299.572 Base-Backbone interact. energy: -2.396 local terms energy: -357.743736 where: bonds (distance) C4'-P energy: -71.230 bonds (distance) P-C4' energy: -76.637 flat angles C4'-P-C4' energy: -82.034 flat angles P-C4'-P energy: -39.616 tors. eta vs tors. theta energy: -88.227 Dist. restrs. and SS energy: -223.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1233.883945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.883945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.683945 (E_RNA) where: Base-Base interactions energy: -686.794 where: short stacking energy: -271.301 Base-Backbone interact. energy: 0.917 local terms energy: -333.807576 where: bonds (distance) C4'-P energy: -77.242 bonds (distance) P-C4' energy: -72.350 flat angles C4'-P-C4' energy: -67.987 flat angles P-C4'-P energy: -46.766 tors. eta vs tors. theta energy: -69.464 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -932.639682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.639682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.439682 (E_RNA) where: Base-Base interactions energy: -463.638 where: short stacking energy: -191.281 Base-Backbone interact. energy: 2.782 local terms energy: -329.584396 where: bonds (distance) C4'-P energy: -75.233 bonds (distance) P-C4' energy: -88.003 flat angles C4'-P-C4' energy: -83.981 flat angles P-C4'-P energy: -46.303 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -930.632379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.632379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.032379 (E_RNA) where: Base-Base interactions energy: -495.083 where: short stacking energy: -199.835 Base-Backbone interact. energy: 2.584 local terms energy: -272.533460 where: bonds (distance) C4'-P energy: -67.803 bonds (distance) P-C4' energy: -71.186 flat angles C4'-P-C4' energy: -64.952 flat angles P-C4'-P energy: -38.754 tors. eta vs tors. theta energy: -29.838 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1756.133770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.133770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.133770 (E_RNA) where: Base-Base interactions energy: -994.056 where: short stacking energy: -411.602 Base-Backbone interact. energy: -2.220 local terms energy: -480.857512 where: bonds (distance) C4'-P energy: -91.577 bonds (distance) P-C4' energy: -79.959 flat angles C4'-P-C4' energy: -114.060 flat angles P-C4'-P energy: -62.483 tors. eta vs tors. theta energy: -132.779 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1707.364407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.364407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.164407 (E_RNA) where: Base-Base interactions energy: -988.991 where: short stacking energy: -418.450 Base-Backbone interact. energy: -2.515 local terms energy: -456.658882 where: bonds (distance) C4'-P energy: -93.433 bonds (distance) P-C4' energy: -91.544 flat angles C4'-P-C4' energy: -83.594 flat angles P-C4'-P energy: -61.561 tors. eta vs tors. theta energy: -126.527 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1683.657267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.657267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.257267 (E_RNA) where: Base-Base interactions energy: -975.412 where: short stacking energy: -438.338 Base-Backbone interact. energy: -1.242 local terms energy: -476.602747 where: bonds (distance) C4'-P energy: -90.246 bonds (distance) P-C4' energy: -82.744 flat angles C4'-P-C4' energy: -103.836 flat angles P-C4'-P energy: -70.686 tors. eta vs tors. theta energy: -129.091 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1629.524537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.524537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.124537 (E_RNA) where: Base-Base interactions energy: -945.107 where: short stacking energy: -376.403 Base-Backbone interact. energy: -1.073 local terms energy: -434.944519 where: bonds (distance) C4'-P energy: -68.288 bonds (distance) P-C4' energy: -80.246 flat angles C4'-P-C4' energy: -92.042 flat angles P-C4'-P energy: -71.503 tors. eta vs tors. theta energy: -122.865 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1621.460136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.460136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.860136 (E_RNA) where: Base-Base interactions energy: -938.989 where: short stacking energy: -383.549 Base-Backbone interact. energy: -0.028 local terms energy: -390.842457 where: bonds (distance) C4'-P energy: -54.534 bonds (distance) P-C4' energy: -69.330 flat angles C4'-P-C4' energy: -87.283 flat angles P-C4'-P energy: -61.044 tors. eta vs tors. theta energy: -118.651 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1467.596098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.596098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.796098 (E_RNA) where: Base-Base interactions energy: -861.377 where: short stacking energy: -369.611 Base-Backbone interact. energy: -0.475 local terms energy: -387.943873 where: bonds (distance) C4'-P energy: -67.510 bonds (distance) P-C4' energy: -79.179 flat angles C4'-P-C4' energy: -85.383 flat angles P-C4'-P energy: -46.963 tors. eta vs tors. theta energy: -108.909 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1336.247819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.247819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.447819 (E_RNA) where: Base-Base interactions energy: -724.957 where: short stacking energy: -325.043 Base-Backbone interact. energy: 4.317 local terms energy: -379.807932 where: bonds (distance) C4'-P energy: -76.427 bonds (distance) P-C4' energy: -86.434 flat angles C4'-P-C4' energy: -88.070 flat angles P-C4'-P energy: -42.860 tors. eta vs tors. theta energy: -86.017 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1207.094972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.094972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.894972 (E_RNA) where: Base-Base interactions energy: -673.852 where: short stacking energy: -261.149 Base-Backbone interact. energy: -1.763 local terms energy: -317.280300 where: bonds (distance) C4'-P energy: -61.082 bonds (distance) P-C4' energy: -72.202 flat angles C4'-P-C4' energy: -69.394 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -79.663 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -948.438522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.438522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.238522 (E_RNA) where: Base-Base interactions energy: -479.852 where: short stacking energy: -184.238 Base-Backbone interact. energy: 1.804 local terms energy: -292.189748 where: bonds (distance) C4'-P energy: -64.952 bonds (distance) P-C4' energy: -69.937 flat angles C4'-P-C4' energy: -66.518 flat angles P-C4'-P energy: -62.177 tors. eta vs tors. theta energy: -28.605 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -879.473877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.473877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.073877 (E_RNA) where: Base-Base interactions energy: -462.185 where: short stacking energy: -212.526 Base-Backbone interact. energy: -0.237 local terms energy: -276.651780 where: bonds (distance) C4'-P energy: -63.817 bonds (distance) P-C4' energy: -84.508 flat angles C4'-P-C4' energy: -55.624 flat angles P-C4'-P energy: -45.743 tors. eta vs tors. theta energy: -26.960 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1739.014049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.014049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.014049 (E_RNA) where: Base-Base interactions energy: -986.242 where: short stacking energy: -401.485 Base-Backbone interact. energy: -2.217 local terms energy: -471.554797 where: bonds (distance) C4'-P energy: -91.888 bonds (distance) P-C4' energy: -93.722 flat angles C4'-P-C4' energy: -92.892 flat angles P-C4'-P energy: -65.293 tors. eta vs tors. theta energy: -127.760 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1733.183906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.183906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.783906 (E_RNA) where: Base-Base interactions energy: -988.357 where: short stacking energy: -424.786 Base-Backbone interact. energy: -2.268 local terms energy: -485.158563 where: bonds (distance) C4'-P energy: -88.994 bonds (distance) P-C4' energy: -85.512 flat angles C4'-P-C4' energy: -103.452 flat angles P-C4'-P energy: -71.514 tors. eta vs tors. theta energy: -135.686 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1670.106675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.106675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.506675 (E_RNA) where: Base-Base interactions energy: -974.464 where: short stacking energy: -409.808 Base-Backbone interact. energy: 2.961 local terms energy: -461.004096 where: bonds (distance) C4'-P energy: -86.606 bonds (distance) P-C4' energy: -73.541 flat angles C4'-P-C4' energy: -95.963 flat angles P-C4'-P energy: -70.083 tors. eta vs tors. theta energy: -134.812 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1670.649549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.649549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.249549 (E_RNA) where: Base-Base interactions energy: -954.646 where: short stacking energy: -387.922 Base-Backbone interact. energy: 0.712 local terms energy: -432.315628 where: bonds (distance) C4'-P energy: -79.023 bonds (distance) P-C4' energy: -71.581 flat angles C4'-P-C4' energy: -102.220 flat angles P-C4'-P energy: -53.068 tors. eta vs tors. theta energy: -126.423 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1576.749162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.749162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.149162 (E_RNA) where: Base-Base interactions energy: -905.746 where: short stacking energy: -369.989 Base-Backbone interact. energy: -1.696 local terms energy: -431.707446 where: bonds (distance) C4'-P energy: -81.949 bonds (distance) P-C4' energy: -85.311 flat angles C4'-P-C4' energy: -88.386 flat angles P-C4'-P energy: -62.056 tors. eta vs tors. theta energy: -114.006 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1446.322124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.322124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.522124 (E_RNA) where: Base-Base interactions energy: -835.933 where: short stacking energy: -340.054 Base-Backbone interact. energy: -1.735 local terms energy: -390.854484 where: bonds (distance) C4'-P energy: -68.804 bonds (distance) P-C4' energy: -74.979 flat angles C4'-P-C4' energy: -82.727 flat angles P-C4'-P energy: -66.511 tors. eta vs tors. theta energy: -97.833 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1346.296122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.296122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.496122 (E_RNA) where: Base-Base interactions energy: -735.966 where: short stacking energy: -292.030 Base-Backbone interact. energy: 2.327 local terms energy: -367.857327 where: bonds (distance) C4'-P energy: -72.710 bonds (distance) P-C4' energy: -85.208 flat angles C4'-P-C4' energy: -76.233 flat angles P-C4'-P energy: -52.245 tors. eta vs tors. theta energy: -81.461 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1272.730923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.730923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.530923 (E_RNA) where: Base-Base interactions energy: -666.590 where: short stacking energy: -249.583 Base-Backbone interact. energy: -0.416 local terms energy: -355.525322 where: bonds (distance) C4'-P energy: -63.877 bonds (distance) P-C4' energy: -68.377 flat angles C4'-P-C4' energy: -92.649 flat angles P-C4'-P energy: -56.100 tors. eta vs tors. theta energy: -74.522 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1063.176389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.176389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.176389 (E_RNA) where: Base-Base interactions energy: -542.428 where: short stacking energy: -236.909 Base-Backbone interact. energy: -0.068 local terms energy: -331.680814 where: bonds (distance) C4'-P energy: -65.541 bonds (distance) P-C4' energy: -89.882 flat angles C4'-P-C4' energy: -76.638 flat angles P-C4'-P energy: -48.479 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -874.282596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.282596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.282596 (E_RNA) where: Base-Base interactions energy: -435.024 where: short stacking energy: -179.648 Base-Backbone interact. energy: -1.362 local terms energy: -293.896707 where: bonds (distance) C4'-P energy: -78.852 bonds (distance) P-C4' energy: -72.983 flat angles C4'-P-C4' energy: -61.655 flat angles P-C4'-P energy: -45.726 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1747.517627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.517627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.917627 (E_RNA) where: Base-Base interactions energy: -988.570 where: short stacking energy: -403.059 Base-Backbone interact. energy: -2.678 local terms energy: -473.669490 where: bonds (distance) C4'-P energy: -89.517 bonds (distance) P-C4' energy: -83.381 flat angles C4'-P-C4' energy: -107.228 flat angles P-C4'-P energy: -63.537 tors. eta vs tors. theta energy: -130.006 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1722.346156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.346156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.546156 (E_RNA) where: Base-Base interactions energy: -999.334 where: short stacking energy: -410.503 Base-Backbone interact. energy: -0.650 local terms energy: -468.562783 where: bonds (distance) C4'-P energy: -88.574 bonds (distance) P-C4' energy: -85.747 flat angles C4'-P-C4' energy: -96.853 flat angles P-C4'-P energy: -68.381 tors. eta vs tors. theta energy: -129.007 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1712.830059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.830059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.830059 (E_RNA) where: Base-Base interactions energy: -966.960 where: short stacking energy: -405.507 Base-Backbone interact. energy: -0.252 local terms energy: -457.618114 where: bonds (distance) C4'-P energy: -77.706 bonds (distance) P-C4' energy: -81.147 flat angles C4'-P-C4' energy: -99.834 flat angles P-C4'-P energy: -69.968 tors. eta vs tors. theta energy: -128.962 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1651.411424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.411424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.211424 (E_RNA) where: Base-Base interactions energy: -956.196 where: short stacking energy: -410.255 Base-Backbone interact. energy: 0.024 local terms energy: -481.038888 where: bonds (distance) C4'-P energy: -82.455 bonds (distance) P-C4' energy: -96.189 flat angles C4'-P-C4' energy: -100.886 flat angles P-C4'-P energy: -68.513 tors. eta vs tors. theta energy: -132.996 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1583.839478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.839478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.839478 (E_RNA) where: Base-Base interactions energy: -939.580 where: short stacking energy: -358.959 Base-Backbone interact. energy: 3.655 local terms energy: -404.914680 where: bonds (distance) C4'-P energy: -79.300 bonds (distance) P-C4' energy: -55.005 flat angles C4'-P-C4' energy: -94.220 flat angles P-C4'-P energy: -54.988 tors. eta vs tors. theta energy: -121.402 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1429.048651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.048651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.848651 (E_RNA) where: Base-Base interactions energy: -801.000 where: short stacking energy: -324.708 Base-Backbone interact. energy: -1.760 local terms energy: -385.089032 where: bonds (distance) C4'-P energy: -70.025 bonds (distance) P-C4' energy: -87.989 flat angles C4'-P-C4' energy: -91.450 flat angles P-C4'-P energy: -44.722 tors. eta vs tors. theta energy: -90.903 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1364.745295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.745295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.145295 (E_RNA) where: Base-Base interactions energy: -738.389 where: short stacking energy: -316.872 Base-Backbone interact. energy: -0.648 local terms energy: -379.108328 where: bonds (distance) C4'-P energy: -75.303 bonds (distance) P-C4' energy: -89.014 flat angles C4'-P-C4' energy: -71.315 flat angles P-C4'-P energy: -51.590 tors. eta vs tors. theta energy: -91.887 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1265.420003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.420003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.020003 (E_RNA) where: Base-Base interactions energy: -698.246 where: short stacking energy: -281.584 Base-Backbone interact. energy: 2.897 local terms energy: -348.671325 where: bonds (distance) C4'-P energy: -65.149 bonds (distance) P-C4' energy: -68.037 flat angles C4'-P-C4' energy: -76.481 flat angles P-C4'-P energy: -59.240 tors. eta vs tors. theta energy: -79.764 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1093.278438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.278438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.478438 (E_RNA) where: Base-Base interactions energy: -581.594 where: short stacking energy: -247.938 Base-Backbone interact. energy: -0.498 local terms energy: -320.386497 where: bonds (distance) C4'-P energy: -65.181 bonds (distance) P-C4' energy: -71.924 flat angles C4'-P-C4' energy: -84.333 flat angles P-C4'-P energy: -50.289 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -887.097420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.097420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.097420 (E_RNA) where: Base-Base interactions energy: -456.156 where: short stacking energy: -212.528 Base-Backbone interact. energy: 1.469 local terms energy: -297.410431 where: bonds (distance) C4'-P energy: -63.052 bonds (distance) P-C4' energy: -87.851 flat angles C4'-P-C4' energy: -59.182 flat angles P-C4'-P energy: -40.455 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1755.486345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.486345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.486345 (E_RNA) where: Base-Base interactions energy: -999.568 where: short stacking energy: -394.048 Base-Backbone interact. energy: -1.850 local terms energy: -475.067630 where: bonds (distance) C4'-P energy: -83.119 bonds (distance) P-C4' energy: -93.803 flat angles C4'-P-C4' energy: -96.818 flat angles P-C4'-P energy: -73.343 tors. eta vs tors. theta energy: -127.985 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1738.123402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.123402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.923402 (E_RNA) where: Base-Base interactions energy: -991.711 where: short stacking energy: -405.193 Base-Backbone interact. energy: -0.177 local terms energy: -460.034532 where: bonds (distance) C4'-P energy: -81.632 bonds (distance) P-C4' energy: -86.492 flat angles C4'-P-C4' energy: -100.898 flat angles P-C4'-P energy: -63.987 tors. eta vs tors. theta energy: -127.025 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1683.615952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.615952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.615952 (E_RNA) where: Base-Base interactions energy: -981.828 where: short stacking energy: -406.099 Base-Backbone interact. energy: -0.597 local terms energy: -449.191248 where: bonds (distance) C4'-P energy: -85.987 bonds (distance) P-C4' energy: -73.675 flat angles C4'-P-C4' energy: -93.931 flat angles P-C4'-P energy: -69.730 tors. eta vs tors. theta energy: -125.868 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1648.380184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.380184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.380184 (E_RNA) where: Base-Base interactions energy: -987.832 where: short stacking energy: -415.645 Base-Backbone interact. energy: -0.388 local terms energy: -444.160558 where: bonds (distance) C4'-P energy: -73.695 bonds (distance) P-C4' energy: -79.315 flat angles C4'-P-C4' energy: -94.651 flat angles P-C4'-P energy: -65.550 tors. eta vs tors. theta energy: -130.949 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1597.091987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.091987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.691987 (E_RNA) where: Base-Base interactions energy: -935.749 where: short stacking energy: -383.554 Base-Backbone interact. energy: -1.852 local terms energy: -420.091133 where: bonds (distance) C4'-P energy: -77.830 bonds (distance) P-C4' energy: -80.057 flat angles C4'-P-C4' energy: -84.312 flat angles P-C4'-P energy: -50.599 tors. eta vs tors. theta energy: -127.293 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1417.137074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.137074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.537074 (E_RNA) where: Base-Base interactions energy: -803.657 where: short stacking energy: -316.604 Base-Backbone interact. energy: -0.299 local terms energy: -384.581531 where: bonds (distance) C4'-P energy: -71.827 bonds (distance) P-C4' energy: -87.430 flat angles C4'-P-C4' energy: -74.439 flat angles P-C4'-P energy: -53.175 tors. eta vs tors. theta energy: -97.710 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1363.450494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.450494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.850494 (E_RNA) where: Base-Base interactions energy: -738.774 where: short stacking energy: -278.410 Base-Backbone interact. energy: 1.001 local terms energy: -361.077089 where: bonds (distance) C4'-P energy: -70.858 bonds (distance) P-C4' energy: -70.879 flat angles C4'-P-C4' energy: -85.858 flat angles P-C4'-P energy: -48.806 tors. eta vs tors. theta energy: -84.676 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1205.981956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.981956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.381956 (E_RNA) where: Base-Base interactions energy: -641.606 where: short stacking energy: -258.272 Base-Backbone interact. energy: 1.465 local terms energy: -346.241749 where: bonds (distance) C4'-P energy: -77.352 bonds (distance) P-C4' energy: -80.408 flat angles C4'-P-C4' energy: -71.141 flat angles P-C4'-P energy: -47.435 tors. eta vs tors. theta energy: -69.906 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1126.575720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.575720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.775720 (E_RNA) where: Base-Base interactions energy: -590.531 where: short stacking energy: -249.028 Base-Backbone interact. energy: -0.228 local terms energy: -336.016577 where: bonds (distance) C4'-P energy: -65.923 bonds (distance) P-C4' energy: -76.936 flat angles C4'-P-C4' energy: -82.397 flat angles P-C4'-P energy: -45.729 tors. eta vs tors. theta energy: -65.031 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -871.723500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.723500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.923500 (E_RNA) where: Base-Base interactions energy: -454.673 where: short stacking energy: -201.561 Base-Backbone interact. energy: -2.128 local terms energy: -278.121653 where: bonds (distance) C4'-P energy: -75.375 bonds (distance) P-C4' energy: -60.647 flat angles C4'-P-C4' energy: -72.660 flat angles P-C4'-P energy: -41.443 tors. eta vs tors. theta energy: -27.997 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1785.651556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.651556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.451556 (E_RNA) where: Base-Base interactions energy: -1029.272 where: short stacking energy: -430.117 Base-Backbone interact. energy: 0.708 local terms energy: -479.887906 where: bonds (distance) C4'-P energy: -95.445 bonds (distance) P-C4' energy: -94.840 flat angles C4'-P-C4' energy: -93.892 flat angles P-C4'-P energy: -63.061 tors. eta vs tors. theta energy: -132.651 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1737.797881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.797881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.197881 (E_RNA) where: Base-Base interactions energy: -1013.148 where: short stacking energy: -415.225 Base-Backbone interact. energy: -1.503 local terms energy: -440.547243 where: bonds (distance) C4'-P energy: -81.085 bonds (distance) P-C4' energy: -78.658 flat angles C4'-P-C4' energy: -92.752 flat angles P-C4'-P energy: -62.489 tors. eta vs tors. theta energy: -125.564 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1712.486231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.486231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.286231 (E_RNA) where: Base-Base interactions energy: -993.098 where: short stacking energy: -417.634 Base-Backbone interact. energy: -1.290 local terms energy: -467.897597 where: bonds (distance) C4'-P energy: -82.585 bonds (distance) P-C4' energy: -94.081 flat angles C4'-P-C4' energy: -97.873 flat angles P-C4'-P energy: -64.801 tors. eta vs tors. theta energy: -128.558 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1610.631328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.631328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.831328 (E_RNA) where: Base-Base interactions energy: -939.962 where: short stacking energy: -395.552 Base-Backbone interact. energy: -1.097 local terms energy: -460.772368 where: bonds (distance) C4'-P energy: -88.963 bonds (distance) P-C4' energy: -88.169 flat angles C4'-P-C4' energy: -92.851 flat angles P-C4'-P energy: -66.785 tors. eta vs tors. theta energy: -124.004 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1576.569891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.569891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.169891 (E_RNA) where: Base-Base interactions energy: -905.989 where: short stacking energy: -348.800 Base-Backbone interact. energy: -1.651 local terms energy: -420.529207 where: bonds (distance) C4'-P energy: -67.125 bonds (distance) P-C4' energy: -84.401 flat angles C4'-P-C4' energy: -92.821 flat angles P-C4'-P energy: -61.067 tors. eta vs tors. theta energy: -115.115 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1441.550575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.550575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.350575 (E_RNA) where: Base-Base interactions energy: -824.563 where: short stacking energy: -337.020 Base-Backbone interact. energy: 0.444 local terms energy: -385.232378 where: bonds (distance) C4'-P energy: -66.125 bonds (distance) P-C4' energy: -74.695 flat angles C4'-P-C4' energy: -81.453 flat angles P-C4'-P energy: -56.233 tors. eta vs tors. theta energy: -106.726 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1326.855766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.855766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.655766 (E_RNA) where: Base-Base interactions energy: -722.628 where: short stacking energy: -288.431 Base-Backbone interact. energy: 2.178 local terms energy: -365.205519 where: bonds (distance) C4'-P energy: -70.239 bonds (distance) P-C4' energy: -80.951 flat angles C4'-P-C4' energy: -84.156 flat angles P-C4'-P energy: -49.835 tors. eta vs tors. theta energy: -80.025 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1247.546661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.546661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.546661 (E_RNA) where: Base-Base interactions energy: -707.298 where: short stacking energy: -278.759 Base-Backbone interact. energy: 4.041 local terms energy: -319.289865 where: bonds (distance) C4'-P energy: -68.745 bonds (distance) P-C4' energy: -63.567 flat angles C4'-P-C4' energy: -67.158 flat angles P-C4'-P energy: -50.696 tors. eta vs tors. theta energy: -69.124 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1121.266594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.266594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.666594 (E_RNA) where: Base-Base interactions energy: -615.458 where: short stacking energy: -271.119 Base-Backbone interact. energy: 0.353 local terms energy: -304.562511 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -75.350 flat angles C4'-P-C4' energy: -68.491 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -74.862 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -860.182764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.182764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.382764 (E_RNA) where: Base-Base interactions energy: -433.232 where: short stacking energy: -198.512 Base-Backbone interact. energy: -3.492 local terms energy: -295.658407 where: bonds (distance) C4'-P energy: -83.849 bonds (distance) P-C4' energy: -83.022 flat angles C4'-P-C4' energy: -72.895 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -23.962 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1795.876686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.876686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.676686 (E_RNA) where: Base-Base interactions energy: -1022.671 where: short stacking energy: -431.353 Base-Backbone interact. energy: 3.084 local terms energy: -481.089844 where: bonds (distance) C4'-P energy: -94.055 bonds (distance) P-C4' energy: -91.082 flat angles C4'-P-C4' energy: -101.116 flat angles P-C4'-P energy: -68.278 tors. eta vs tors. theta energy: -126.558 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1719.232775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.232775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.432775 (E_RNA) where: Base-Base interactions energy: -994.141 where: short stacking energy: -408.401 Base-Backbone interact. energy: -2.993 local terms energy: -441.298208 where: bonds (distance) C4'-P energy: -83.090 bonds (distance) P-C4' energy: -87.901 flat angles C4'-P-C4' energy: -93.337 flat angles P-C4'-P energy: -57.263 tors. eta vs tors. theta energy: -119.708 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1705.312410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.312410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.112410 (E_RNA) where: Base-Base interactions energy: -986.901 where: short stacking energy: -392.038 Base-Backbone interact. energy: -2.821 local terms energy: -447.390313 where: bonds (distance) C4'-P energy: -80.015 bonds (distance) P-C4' energy: -92.462 flat angles C4'-P-C4' energy: -94.575 flat angles P-C4'-P energy: -60.833 tors. eta vs tors. theta energy: -119.506 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1632.541985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.541985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.541985 (E_RNA) where: Base-Base interactions energy: -970.386 where: short stacking energy: -414.125 Base-Backbone interact. energy: -1.164 local terms energy: -435.991828 where: bonds (distance) C4'-P energy: -80.463 bonds (distance) P-C4' energy: -66.192 flat angles C4'-P-C4' energy: -97.127 flat angles P-C4'-P energy: -63.614 tors. eta vs tors. theta energy: -128.595 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1556.371750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.371750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.571750 (E_RNA) where: Base-Base interactions energy: -889.012 where: short stacking energy: -352.833 Base-Backbone interact. energy: -0.938 local terms energy: -421.621962 where: bonds (distance) C4'-P energy: -88.255 bonds (distance) P-C4' energy: -84.123 flat angles C4'-P-C4' energy: -84.111 flat angles P-C4'-P energy: -63.533 tors. eta vs tors. theta energy: -101.600 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1411.787136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.787136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.587136 (E_RNA) where: Base-Base interactions energy: -796.384 where: short stacking energy: -321.460 Base-Backbone interact. energy: 1.704 local terms energy: -384.906554 where: bonds (distance) C4'-P energy: -67.341 bonds (distance) P-C4' energy: -85.634 flat angles C4'-P-C4' energy: -83.786 flat angles P-C4'-P energy: -50.118 tors. eta vs tors. theta energy: -98.028 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1364.088416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.088416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.488416 (E_RNA) where: Base-Base interactions energy: -753.839 where: short stacking energy: -287.428 Base-Backbone interact. energy: 2.772 local terms energy: -357.421428 where: bonds (distance) C4'-P energy: -73.025 bonds (distance) P-C4' energy: -88.416 flat angles C4'-P-C4' energy: -77.514 flat angles P-C4'-P energy: -36.479 tors. eta vs tors. theta energy: -81.986 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1261.898895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.898895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.498895 (E_RNA) where: Base-Base interactions energy: -703.417 where: short stacking energy: -282.160 Base-Backbone interact. energy: 7.516 local terms energy: -353.598126 where: bonds (distance) C4'-P energy: -82.823 bonds (distance) P-C4' energy: -74.497 flat angles C4'-P-C4' energy: -62.726 flat angles P-C4'-P energy: -58.873 tors. eta vs tors. theta energy: -74.678 Dist. restrs. and SS energy: -212.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1121.757896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.757896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.957896 (E_RNA) where: Base-Base interactions energy: -579.693 where: short stacking energy: -242.145 Base-Backbone interact. energy: -1.512 local terms energy: -322.753322 where: bonds (distance) C4'-P energy: -76.796 bonds (distance) P-C4' energy: -66.009 flat angles C4'-P-C4' energy: -67.232 flat angles P-C4'-P energy: -47.757 tors. eta vs tors. theta energy: -64.959 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -857.954282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.954282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.954282 (E_RNA) where: Base-Base interactions energy: -404.969 where: short stacking energy: -169.751 Base-Backbone interact. energy: -0.505 local terms energy: -308.480303 where: bonds (distance) C4'-P energy: -83.499 bonds (distance) P-C4' energy: -82.621 flat angles C4'-P-C4' energy: -80.486 flat angles P-C4'-P energy: -41.095 tors. eta vs tors. theta energy: -20.778 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1809.875826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.875826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.675826 (E_RNA) where: Base-Base interactions energy: -1049.634 where: short stacking energy: -423.480 Base-Backbone interact. energy: -0.787 local terms energy: -464.255604 where: bonds (distance) C4'-P energy: -89.841 bonds (distance) P-C4' energy: -80.877 flat angles C4'-P-C4' energy: -106.064 flat angles P-C4'-P energy: -60.889 tors. eta vs tors. theta energy: -126.584 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1730.238372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.238372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.238372 (E_RNA) where: Base-Base interactions energy: -961.178 where: short stacking energy: -376.359 Base-Backbone interact. energy: -2.010 local terms energy: -461.050589 where: bonds (distance) C4'-P energy: -83.742 bonds (distance) P-C4' energy: -92.543 flat angles C4'-P-C4' energy: -88.332 flat angles P-C4'-P energy: -72.803 tors. eta vs tors. theta energy: -123.631 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1677.679841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.679841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.479841 (E_RNA) where: Base-Base interactions energy: -955.874 where: short stacking energy: -395.056 Base-Backbone interact. energy: -4.219 local terms energy: -458.386718 where: bonds (distance) C4'-P energy: -95.280 bonds (distance) P-C4' energy: -91.963 flat angles C4'-P-C4' energy: -95.724 flat angles P-C4'-P energy: -47.695 tors. eta vs tors. theta energy: -127.724 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1636.057489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.057489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.857489 (E_RNA) where: Base-Base interactions energy: -957.111 where: short stacking energy: -401.286 Base-Backbone interact. energy: 0.985 local terms energy: -438.732035 where: bonds (distance) C4'-P energy: -73.221 bonds (distance) P-C4' energy: -84.261 flat angles C4'-P-C4' energy: -89.748 flat angles P-C4'-P energy: -66.893 tors. eta vs tors. theta energy: -124.608 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1505.589192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.589192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.189192 (E_RNA) where: Base-Base interactions energy: -837.678 where: short stacking energy: -327.180 Base-Backbone interact. energy: 0.254 local terms energy: -401.765450 where: bonds (distance) C4'-P energy: -85.583 bonds (distance) P-C4' energy: -68.535 flat angles C4'-P-C4' energy: -87.956 flat angles P-C4'-P energy: -59.509 tors. eta vs tors. theta energy: -100.183 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1427.316572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.316572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.916572 (E_RNA) where: Base-Base interactions energy: -806.672 where: short stacking energy: -328.243 Base-Backbone interact. energy: 1.679 local terms energy: -391.922971 where: bonds (distance) C4'-P energy: -67.023 bonds (distance) P-C4' energy: -69.985 flat angles C4'-P-C4' energy: -90.935 flat angles P-C4'-P energy: -58.507 tors. eta vs tors. theta energy: -105.472 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1411.148064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.148064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.148064 (E_RNA) where: Base-Base interactions energy: -795.108 where: short stacking energy: -315.383 Base-Backbone interact. energy: -0.378 local terms energy: -381.661638 where: bonds (distance) C4'-P energy: -72.558 bonds (distance) P-C4' energy: -65.933 flat angles C4'-P-C4' energy: -84.966 flat angles P-C4'-P energy: -57.771 tors. eta vs tors. theta energy: -100.432 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1184.303241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.303241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.103241 (E_RNA) where: Base-Base interactions energy: -619.810 where: short stacking energy: -221.225 Base-Backbone interact. energy: -1.494 local terms energy: -303.799649 where: bonds (distance) C4'-P energy: -73.176 bonds (distance) P-C4' energy: -70.199 flat angles C4'-P-C4' energy: -61.024 flat angles P-C4'-P energy: -45.820 tors. eta vs tors. theta energy: -53.580 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1139.233268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.233268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.433268 (E_RNA) where: Base-Base interactions energy: -575.937 where: short stacking energy: -243.776 Base-Backbone interact. energy: -1.533 local terms energy: -343.963456 where: bonds (distance) C4'-P energy: -67.780 bonds (distance) P-C4' energy: -88.404 flat angles C4'-P-C4' energy: -80.097 flat angles P-C4'-P energy: -41.759 tors. eta vs tors. theta energy: -65.925 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -859.057239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.057239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.457239 (E_RNA) where: Base-Base interactions energy: -429.922 where: short stacking energy: -170.364 Base-Backbone interact. energy: 3.500 local terms energy: -294.034801 where: bonds (distance) C4'-P energy: -79.652 bonds (distance) P-C4' energy: -79.375 flat angles C4'-P-C4' energy: -70.762 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -30.322 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1817.267797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.267797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.867797 (E_RNA) where: Base-Base interactions energy: -1028.559 where: short stacking energy: -410.159 Base-Backbone interact. energy: -3.865 local terms energy: -482.444002 where: bonds (distance) C4'-P energy: -85.300 bonds (distance) P-C4' energy: -97.015 flat angles C4'-P-C4' energy: -102.294 flat angles P-C4'-P energy: -64.972 tors. eta vs tors. theta energy: -132.863 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1714.784745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.784745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.984745 (E_RNA) where: Base-Base interactions energy: -963.735 where: short stacking energy: -383.429 Base-Backbone interact. energy: 3.431 local terms energy: -464.681240 where: bonds (distance) C4'-P energy: -100.728 bonds (distance) P-C4' energy: -98.677 flat angles C4'-P-C4' energy: -78.845 flat angles P-C4'-P energy: -69.659 tors. eta vs tors. theta energy: -116.773 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1707.840445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.840445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.440445 (E_RNA) where: Base-Base interactions energy: -990.928 where: short stacking energy: -409.500 Base-Backbone interact. energy: -1.335 local terms energy: -458.177318 where: bonds (distance) C4'-P energy: -75.573 bonds (distance) P-C4' energy: -84.889 flat angles C4'-P-C4' energy: -99.113 flat angles P-C4'-P energy: -64.144 tors. eta vs tors. theta energy: -134.458 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1629.008955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.008955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.408955 (E_RNA) where: Base-Base interactions energy: -942.683 where: short stacking energy: -384.521 Base-Backbone interact. energy: -0.679 local terms energy: -448.046525 where: bonds (distance) C4'-P energy: -71.915 bonds (distance) P-C4' energy: -80.216 flat angles C4'-P-C4' energy: -97.109 flat angles P-C4'-P energy: -73.845 tors. eta vs tors. theta energy: -124.962 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1512.450928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.450928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.250928 (E_RNA) where: Base-Base interactions energy: -851.867 where: short stacking energy: -321.728 Base-Backbone interact. energy: -1.912 local terms energy: -417.471675 where: bonds (distance) C4'-P energy: -80.230 bonds (distance) P-C4' energy: -87.618 flat angles C4'-P-C4' energy: -89.649 flat angles P-C4'-P energy: -63.143 tors. eta vs tors. theta energy: -96.831 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1456.667588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.667588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.067588 (E_RNA) where: Base-Base interactions energy: -796.020 where: short stacking energy: -319.806 Base-Backbone interact. energy: -4.035 local terms energy: -401.012864 where: bonds (distance) C4'-P energy: -71.178 bonds (distance) P-C4' energy: -86.899 flat angles C4'-P-C4' energy: -90.575 flat angles P-C4'-P energy: -62.067 tors. eta vs tors. theta energy: -90.293 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1376.007856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.007856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.807856 (E_RNA) where: Base-Base interactions energy: -782.854 where: short stacking energy: -348.166 Base-Backbone interact. energy: 2.618 local terms energy: -363.571560 where: bonds (distance) C4'-P energy: -72.286 bonds (distance) P-C4' energy: -63.083 flat angles C4'-P-C4' energy: -89.182 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -101.563 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1219.561151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.561151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.961151 (E_RNA) where: Base-Base interactions energy: -615.060 where: short stacking energy: -257.308 Base-Backbone interact. energy: 1.866 local terms energy: -368.766825 where: bonds (distance) C4'-P energy: -85.796 bonds (distance) P-C4' energy: -80.889 flat angles C4'-P-C4' energy: -75.043 flat angles P-C4'-P energy: -54.312 tors. eta vs tors. theta energy: -72.726 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1271.269595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.269595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.069595 (E_RNA) where: Base-Base interactions energy: -713.210 where: short stacking energy: -267.823 Base-Backbone interact. energy: 2.979 local terms energy: -310.839323 where: bonds (distance) C4'-P energy: -69.965 bonds (distance) P-C4' energy: -66.560 flat angles C4'-P-C4' energy: -69.810 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -65.925 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -851.688914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.688914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.888914 (E_RNA) where: Base-Base interactions energy: -426.323 where: short stacking energy: -170.246 Base-Backbone interact. energy: 0.116 local terms energy: -288.681440 where: bonds (distance) C4'-P energy: -76.666 bonds (distance) P-C4' energy: -69.830 flat angles C4'-P-C4' energy: -74.181 flat angles P-C4'-P energy: -50.688 tors. eta vs tors. theta energy: -17.316 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1817.668598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.668598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.268598 (E_RNA) where: Base-Base interactions energy: -1028.228 where: short stacking energy: -450.989 Base-Backbone interact. energy: -0.445 local terms energy: -495.595879 where: bonds (distance) C4'-P energy: -99.301 bonds (distance) P-C4' energy: -91.553 flat angles C4'-P-C4' energy: -102.572 flat angles P-C4'-P energy: -72.999 tors. eta vs tors. theta energy: -129.171 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1716.007687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.007687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.607687 (E_RNA) where: Base-Base interactions energy: -996.449 where: short stacking energy: -374.909 Base-Backbone interact. energy: -1.309 local terms energy: -424.849960 where: bonds (distance) C4'-P energy: -92.709 bonds (distance) P-C4' energy: -70.901 flat angles C4'-P-C4' energy: -91.988 flat angles P-C4'-P energy: -60.269 tors. eta vs tors. theta energy: -108.983 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1701.529118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.529118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.329118 (E_RNA) where: Base-Base interactions energy: -974.431 where: short stacking energy: -409.148 Base-Backbone interact. energy: 0.478 local terms energy: -459.376181 where: bonds (distance) C4'-P energy: -74.807 bonds (distance) P-C4' energy: -94.167 flat angles C4'-P-C4' energy: -100.359 flat angles P-C4'-P energy: -56.389 tors. eta vs tors. theta energy: -133.654 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1645.348407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.348407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.348407 (E_RNA) where: Base-Base interactions energy: -955.555 where: short stacking energy: -403.554 Base-Backbone interact. energy: -1.443 local terms energy: -454.349843 where: bonds (distance) C4'-P energy: -69.099 bonds (distance) P-C4' energy: -90.042 flat angles C4'-P-C4' energy: -99.664 flat angles P-C4'-P energy: -63.515 tors. eta vs tors. theta energy: -132.030 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1519.698978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.698978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.898978 (E_RNA) where: Base-Base interactions energy: -870.060 where: short stacking energy: -358.398 Base-Backbone interact. energy: 0.711 local terms energy: -396.550523 where: bonds (distance) C4'-P energy: -64.839 bonds (distance) P-C4' energy: -85.246 flat angles C4'-P-C4' energy: -78.997 flat angles P-C4'-P energy: -63.609 tors. eta vs tors. theta energy: -103.860 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1480.097245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.097245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.297245 (E_RNA) where: Base-Base interactions energy: -878.464 where: short stacking energy: -338.618 Base-Backbone interact. energy: 2.561 local terms energy: -377.394398 where: bonds (distance) C4'-P energy: -80.047 bonds (distance) P-C4' energy: -67.133 flat angles C4'-P-C4' energy: -78.567 flat angles P-C4'-P energy: -50.936 tors. eta vs tors. theta energy: -100.711 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1375.478020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.478020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.078020 (E_RNA) where: Base-Base interactions energy: -790.962 where: short stacking energy: -322.075 Base-Backbone interact. energy: -1.772 local terms energy: -370.343616 where: bonds (distance) C4'-P energy: -75.805 bonds (distance) P-C4' energy: -81.206 flat angles C4'-P-C4' energy: -76.732 flat angles P-C4'-P energy: -49.028 tors. eta vs tors. theta energy: -87.572 Dist. restrs. and SS energy: -212.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1271.372876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.372876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.372876 (E_RNA) where: Base-Base interactions energy: -694.716 where: short stacking energy: -289.105 Base-Backbone interact. energy: -2.126 local terms energy: -349.531369 where: bonds (distance) C4'-P energy: -61.533 bonds (distance) P-C4' energy: -74.455 flat angles C4'-P-C4' energy: -82.614 flat angles P-C4'-P energy: -44.554 tors. eta vs tors. theta energy: -86.376 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1242.033994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.033994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.033994 (E_RNA) where: Base-Base interactions energy: -641.110 where: short stacking energy: -247.836 Base-Backbone interact. energy: -0.274 local terms energy: -339.649369 where: bonds (distance) C4'-P energy: -72.574 bonds (distance) P-C4' energy: -93.083 flat angles C4'-P-C4' energy: -63.646 flat angles P-C4'-P energy: -46.345 tors. eta vs tors. theta energy: -64.002 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -847.700885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.700885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.700885 (E_RNA) where: Base-Base interactions energy: -400.726 where: short stacking energy: -169.446 Base-Backbone interact. energy: -0.729 local terms energy: -311.245596 where: bonds (distance) C4'-P energy: -86.404 bonds (distance) P-C4' energy: -66.772 flat angles C4'-P-C4' energy: -78.366 flat angles P-C4'-P energy: -51.807 tors. eta vs tors. theta energy: -27.897 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1815.016771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.016771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.016771 (E_RNA) where: Base-Base interactions energy: -1028.927 where: short stacking energy: -438.154 Base-Backbone interact. energy: -0.712 local terms energy: -488.377459 where: bonds (distance) C4'-P energy: -83.989 bonds (distance) P-C4' energy: -95.447 flat angles C4'-P-C4' energy: -93.924 flat angles P-C4'-P energy: -82.241 tors. eta vs tors. theta energy: -132.777 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1742.796948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.796948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.796948 (E_RNA) where: Base-Base interactions energy: -996.897 where: short stacking energy: -391.811 Base-Backbone interact. energy: 0.215 local terms energy: -476.115192 where: bonds (distance) C4'-P energy: -90.712 bonds (distance) P-C4' energy: -98.333 flat angles C4'-P-C4' energy: -92.427 flat angles P-C4'-P energy: -68.463 tors. eta vs tors. theta energy: -126.181 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1672.002176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.002176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.202176 (E_RNA) where: Base-Base interactions energy: -965.014 where: short stacking energy: -393.352 Base-Backbone interact. energy: -0.898 local terms energy: -461.290609 where: bonds (distance) C4'-P energy: -81.621 bonds (distance) P-C4' energy: -93.859 flat angles C4'-P-C4' energy: -96.977 flat angles P-C4'-P energy: -67.118 tors. eta vs tors. theta energy: -121.715 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1635.643053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.643053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.443053 (E_RNA) where: Base-Base interactions energy: -929.198 where: short stacking energy: -394.552 Base-Backbone interact. energy: 1.133 local terms energy: -475.377868 where: bonds (distance) C4'-P energy: -82.324 bonds (distance) P-C4' energy: -91.920 flat angles C4'-P-C4' energy: -102.459 flat angles P-C4'-P energy: -62.349 tors. eta vs tors. theta energy: -136.325 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1548.311827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.311827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.911827 (E_RNA) where: Base-Base interactions energy: -887.475 where: short stacking energy: -354.406 Base-Backbone interact. energy: 0.959 local terms energy: -395.395631 where: bonds (distance) C4'-P energy: -76.439 bonds (distance) P-C4' energy: -79.406 flat angles C4'-P-C4' energy: -89.141 flat angles P-C4'-P energy: -47.712 tors. eta vs tors. theta energy: -102.698 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1454.168777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.168777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.968777 (E_RNA) where: Base-Base interactions energy: -825.694 where: short stacking energy: -336.148 Base-Backbone interact. energy: 1.011 local terms energy: -397.286118 where: bonds (distance) C4'-P energy: -59.780 bonds (distance) P-C4' energy: -94.562 flat angles C4'-P-C4' energy: -80.914 flat angles P-C4'-P energy: -64.579 tors. eta vs tors. theta energy: -97.450 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1352.488740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.488740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.888740 (E_RNA) where: Base-Base interactions energy: -770.799 where: short stacking energy: -309.351 Base-Backbone interact. energy: -1.013 local terms energy: -388.077044 where: bonds (distance) C4'-P energy: -74.924 bonds (distance) P-C4' energy: -89.884 flat angles C4'-P-C4' energy: -82.449 flat angles P-C4'-P energy: -60.298 tors. eta vs tors. theta energy: -80.522 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1296.528865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.528865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.528865 (E_RNA) where: Base-Base interactions energy: -704.331 where: short stacking energy: -290.436 Base-Backbone interact. energy: -1.356 local terms energy: -329.841965 where: bonds (distance) C4'-P energy: -59.176 bonds (distance) P-C4' energy: -53.061 flat angles C4'-P-C4' energy: -88.889 flat angles P-C4'-P energy: -45.076 tors. eta vs tors. theta energy: -83.639 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1198.551854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.551854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.151854 (E_RNA) where: Base-Base interactions energy: -611.295 where: short stacking energy: -248.315 Base-Backbone interact. energy: -0.059 local terms energy: -320.797683 where: bonds (distance) C4'-P energy: -71.203 bonds (distance) P-C4' energy: -69.658 flat angles C4'-P-C4' energy: -69.019 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -74.004 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -842.061413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.061413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.061413 (E_RNA) where: Base-Base interactions energy: -440.928 where: short stacking energy: -185.820 Base-Backbone interact. energy: 0.280 local terms energy: -266.413761 where: bonds (distance) C4'-P energy: -72.522 bonds (distance) P-C4' energy: -61.614 flat angles C4'-P-C4' energy: -64.156 flat angles P-C4'-P energy: -43.376 tors. eta vs tors. theta energy: -24.746 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1763.330567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.330567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.330567 (E_RNA) where: Base-Base interactions energy: -1016.912 where: short stacking energy: -406.532 Base-Backbone interact. energy: 1.246 local terms energy: -459.665312 where: bonds (distance) C4'-P energy: -96.345 bonds (distance) P-C4' energy: -77.069 flat angles C4'-P-C4' energy: -94.886 flat angles P-C4'-P energy: -72.786 tors. eta vs tors. theta energy: -118.580 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1785.922469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.922469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.722469 (E_RNA) where: Base-Base interactions energy: -1033.856 where: short stacking energy: -436.514 Base-Backbone interact. energy: -0.422 local terms energy: -456.444897 where: bonds (distance) C4'-P energy: -88.224 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -96.194 flat angles P-C4'-P energy: -67.033 tors. eta vs tors. theta energy: -125.371 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1677.065896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.065896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.865896 (E_RNA) where: Base-Base interactions energy: -977.568 where: short stacking energy: -409.085 Base-Backbone interact. energy: 0.373 local terms energy: -431.670409 where: bonds (distance) C4'-P energy: -83.163 bonds (distance) P-C4' energy: -81.484 flat angles C4'-P-C4' energy: -95.102 flat angles P-C4'-P energy: -51.052 tors. eta vs tors. theta energy: -120.869 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1591.871239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.871239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.071239 (E_RNA) where: Base-Base interactions energy: -924.050 where: short stacking energy: -379.631 Base-Backbone interact. energy: -1.516 local terms energy: -439.505695 where: bonds (distance) C4'-P energy: -90.760 bonds (distance) P-C4' energy: -78.720 flat angles C4'-P-C4' energy: -95.333 flat angles P-C4'-P energy: -54.477 tors. eta vs tors. theta energy: -120.216 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1474.150919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.150919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.550919 (E_RNA) where: Base-Base interactions energy: -849.348 where: short stacking energy: -365.510 Base-Backbone interact. energy: -1.785 local terms energy: -385.417640 where: bonds (distance) C4'-P energy: -72.497 bonds (distance) P-C4' energy: -73.159 flat angles C4'-P-C4' energy: -84.569 flat angles P-C4'-P energy: -55.424 tors. eta vs tors. theta energy: -99.769 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1508.177799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.177799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.977799 (E_RNA) where: Base-Base interactions energy: -846.495 where: short stacking energy: -337.384 Base-Backbone interact. energy: -1.203 local terms energy: -383.279877 where: bonds (distance) C4'-P energy: -58.983 bonds (distance) P-C4' energy: -85.347 flat angles C4'-P-C4' energy: -89.038 flat angles P-C4'-P energy: -48.832 tors. eta vs tors. theta energy: -101.081 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1341.804225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.804225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.404225 (E_RNA) where: Base-Base interactions energy: -762.088 where: short stacking energy: -327.411 Base-Backbone interact. energy: -1.529 local terms energy: -383.786499 where: bonds (distance) C4'-P energy: -74.124 bonds (distance) P-C4' energy: -68.728 flat angles C4'-P-C4' energy: -88.555 flat angles P-C4'-P energy: -59.254 tors. eta vs tors. theta energy: -93.126 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1372.129519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.129519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.929519 (E_RNA) where: Base-Base interactions energy: -730.980 where: short stacking energy: -309.963 Base-Backbone interact. energy: -1.940 local terms energy: -380.009075 where: bonds (distance) C4'-P energy: -83.092 bonds (distance) P-C4' energy: -82.748 flat angles C4'-P-C4' energy: -69.218 flat angles P-C4'-P energy: -61.596 tors. eta vs tors. theta energy: -83.356 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1228.133114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.133114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.533114 (E_RNA) where: Base-Base interactions energy: -656.261 where: short stacking energy: -260.827 Base-Backbone interact. energy: -2.448 local terms energy: -313.823627 where: bonds (distance) C4'-P energy: -65.926 bonds (distance) P-C4' energy: -64.966 flat angles C4'-P-C4' energy: -62.069 flat angles P-C4'-P energy: -51.259 tors. eta vs tors. theta energy: -69.603 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -865.801759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.801759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.401759 (E_RNA) where: Base-Base interactions energy: -425.245 where: short stacking energy: -182.239 Base-Backbone interact. energy: -1.766 local terms energy: -298.390731 where: bonds (distance) C4'-P energy: -71.784 bonds (distance) P-C4' energy: -82.696 flat angles C4'-P-C4' energy: -76.281 flat angles P-C4'-P energy: -45.769 tors. eta vs tors. theta energy: -21.861 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1797.330974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.330974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.930974 (E_RNA) where: Base-Base interactions energy: -1029.391 where: short stacking energy: -436.218 Base-Backbone interact. energy: -0.577 local terms energy: -482.962624 where: bonds (distance) C4'-P energy: -94.970 bonds (distance) P-C4' energy: -94.146 flat angles C4'-P-C4' energy: -101.361 flat angles P-C4'-P energy: -59.899 tors. eta vs tors. theta energy: -132.586 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1776.658136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.658136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.258136 (E_RNA) where: Base-Base interactions energy: -1022.463 where: short stacking energy: -423.820 Base-Backbone interact. energy: -2.235 local terms energy: -458.560340 where: bonds (distance) C4'-P energy: -77.679 bonds (distance) P-C4' energy: -82.247 flat angles C4'-P-C4' energy: -98.926 flat angles P-C4'-P energy: -72.379 tors. eta vs tors. theta energy: -127.330 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1692.266485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.266485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.066485 (E_RNA) where: Base-Base interactions energy: -970.249 where: short stacking energy: -400.473 Base-Backbone interact. energy: -1.567 local terms energy: -443.250150 where: bonds (distance) C4'-P energy: -84.985 bonds (distance) P-C4' energy: -83.386 flat angles C4'-P-C4' energy: -89.804 flat angles P-C4'-P energy: -53.009 tors. eta vs tors. theta energy: -132.067 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1620.892592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.892592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.492592 (E_RNA) where: Base-Base interactions energy: -932.164 where: short stacking energy: -385.633 Base-Backbone interact. energy: -1.418 local terms energy: -456.910147 where: bonds (distance) C4'-P energy: -80.264 bonds (distance) P-C4' energy: -89.685 flat angles C4'-P-C4' energy: -92.114 flat angles P-C4'-P energy: -66.292 tors. eta vs tors. theta energy: -128.555 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1484.307466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.307466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.307466 (E_RNA) where: Base-Base interactions energy: -846.865 where: short stacking energy: -341.373 Base-Backbone interact. energy: 0.201 local terms energy: -403.644105 where: bonds (distance) C4'-P energy: -81.463 bonds (distance) P-C4' energy: -78.374 flat angles C4'-P-C4' energy: -89.808 flat angles P-C4'-P energy: -54.722 tors. eta vs tors. theta energy: -99.278 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1512.077651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.077651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.677651 (E_RNA) where: Base-Base interactions energy: -850.159 where: short stacking energy: -350.619 Base-Backbone interact. energy: 1.176 local terms energy: -414.694537 where: bonds (distance) C4'-P energy: -66.763 bonds (distance) P-C4' energy: -84.522 flat angles C4'-P-C4' energy: -101.897 flat angles P-C4'-P energy: -58.820 tors. eta vs tors. theta energy: -102.693 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1347.139726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.139726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.339726 (E_RNA) where: Base-Base interactions energy: -773.934 where: short stacking energy: -308.017 Base-Backbone interact. energy: 1.290 local terms energy: -374.695706 where: bonds (distance) C4'-P energy: -65.841 bonds (distance) P-C4' energy: -69.924 flat angles C4'-P-C4' energy: -85.357 flat angles P-C4'-P energy: -59.904 tors. eta vs tors. theta energy: -93.670 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1321.083848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.083848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.683848 (E_RNA) where: Base-Base interactions energy: -720.105 where: short stacking energy: -279.819 Base-Backbone interact. energy: 0.381 local terms energy: -325.960253 where: bonds (distance) C4'-P energy: -71.998 bonds (distance) P-C4' energy: -63.979 flat angles C4'-P-C4' energy: -68.078 flat angles P-C4'-P energy: -48.264 tors. eta vs tors. theta energy: -73.641 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1275.951449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.951449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.951449 (E_RNA) where: Base-Base interactions energy: -642.600 where: short stacking energy: -256.810 Base-Backbone interact. energy: -2.271 local terms energy: -370.080628 where: bonds (distance) C4'-P energy: -73.435 bonds (distance) P-C4' energy: -88.077 flat angles C4'-P-C4' energy: -98.543 flat angles P-C4'-P energy: -39.991 tors. eta vs tors. theta energy: -70.033 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -842.214634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.214634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.014634 (E_RNA) where: Base-Base interactions energy: -444.209 where: short stacking energy: -175.383 Base-Backbone interact. energy: 2.123 local terms energy: -266.928556 where: bonds (distance) C4'-P energy: -80.832 bonds (distance) P-C4' energy: -60.688 flat angles C4'-P-C4' energy: -82.477 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -12.911 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1811.336390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.336390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.536390 (E_RNA) where: Base-Base interactions energy: -1019.645 where: short stacking energy: -428.185 Base-Backbone interact. energy: -3.022 local terms energy: -480.869570 where: bonds (distance) C4'-P energy: -92.811 bonds (distance) P-C4' energy: -78.971 flat angles C4'-P-C4' energy: -106.482 flat angles P-C4'-P energy: -66.813 tors. eta vs tors. theta energy: -135.793 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1755.897202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.897202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.897202 (E_RNA) where: Base-Base interactions energy: -1000.407 where: short stacking energy: -408.888 Base-Backbone interact. energy: 1.104 local terms energy: -468.594299 where: bonds (distance) C4'-P energy: -93.460 bonds (distance) P-C4' energy: -97.063 flat angles C4'-P-C4' energy: -99.824 flat angles P-C4'-P energy: -56.838 tors. eta vs tors. theta energy: -121.409 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1678.998374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.998374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.798374 (E_RNA) where: Base-Base interactions energy: -981.218 where: short stacking energy: -386.834 Base-Backbone interact. energy: 1.135 local terms energy: -448.716041 where: bonds (distance) C4'-P energy: -87.031 bonds (distance) P-C4' energy: -89.113 flat angles C4'-P-C4' energy: -93.162 flat angles P-C4'-P energy: -63.485 tors. eta vs tors. theta energy: -115.926 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1604.454987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.454987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.854987 (E_RNA) where: Base-Base interactions energy: -950.680 where: short stacking energy: -387.759 Base-Backbone interact. energy: -0.576 local terms energy: -433.599108 where: bonds (distance) C4'-P energy: -65.084 bonds (distance) P-C4' energy: -87.557 flat angles C4'-P-C4' energy: -96.077 flat angles P-C4'-P energy: -59.955 tors. eta vs tors. theta energy: -124.926 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1529.518849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.518849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.518849 (E_RNA) where: Base-Base interactions energy: -847.412 where: short stacking energy: -339.290 Base-Backbone interact. energy: 0.734 local terms energy: -412.840878 where: bonds (distance) C4'-P energy: -77.424 bonds (distance) P-C4' energy: -94.639 flat angles C4'-P-C4' energy: -99.011 flat angles P-C4'-P energy: -48.977 tors. eta vs tors. theta energy: -92.790 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1449.874116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.874116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.474116 (E_RNA) where: Base-Base interactions energy: -815.931 where: short stacking energy: -330.337 Base-Backbone interact. energy: -1.165 local terms energy: -402.377262 where: bonds (distance) C4'-P energy: -74.185 bonds (distance) P-C4' energy: -79.664 flat angles C4'-P-C4' energy: -92.792 flat angles P-C4'-P energy: -55.777 tors. eta vs tors. theta energy: -99.960 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1373.842204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.842204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.642204 (E_RNA) where: Base-Base interactions energy: -803.683 where: short stacking energy: -308.681 Base-Backbone interact. energy: -1.293 local terms energy: -363.666061 where: bonds (distance) C4'-P energy: -68.413 bonds (distance) P-C4' energy: -67.622 flat angles C4'-P-C4' energy: -81.121 flat angles P-C4'-P energy: -55.724 tors. eta vs tors. theta energy: -90.785 Dist. restrs. and SS energy: -205.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1317.249184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.249184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.249184 (E_RNA) where: Base-Base interactions energy: -709.711 where: short stacking energy: -279.917 Base-Backbone interact. energy: 2.519 local terms energy: -358.057656 where: bonds (distance) C4'-P energy: -70.109 bonds (distance) P-C4' energy: -77.217 flat angles C4'-P-C4' energy: -75.134 flat angles P-C4'-P energy: -52.864 tors. eta vs tors. theta energy: -82.734 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1322.974761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.974761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.574761 (E_RNA) where: Base-Base interactions energy: -736.854 where: short stacking energy: -304.329 Base-Backbone interact. energy: -2.699 local terms energy: -317.021885 where: bonds (distance) C4'-P energy: -71.478 bonds (distance) P-C4' energy: -51.843 flat angles C4'-P-C4' energy: -65.208 flat angles P-C4'-P energy: -39.281 tors. eta vs tors. theta energy: -89.212 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -889.921022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.921022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.921022 (E_RNA) where: Base-Base interactions energy: -489.658 where: short stacking energy: -215.003 Base-Backbone interact. energy: -0.317 local terms energy: -264.945385 where: bonds (distance) C4'-P energy: -66.091 bonds (distance) P-C4' energy: -56.123 flat angles C4'-P-C4' energy: -78.647 flat angles P-C4'-P energy: -37.831 tors. eta vs tors. theta energy: -26.253 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1814.814244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.814244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.814244 (E_RNA) where: Base-Base interactions energy: -1016.395 where: short stacking energy: -435.995 Base-Backbone interact. energy: -0.980 local terms energy: -500.439706 where: bonds (distance) C4'-P energy: -91.366 bonds (distance) P-C4' energy: -94.998 flat angles C4'-P-C4' energy: -101.369 flat angles P-C4'-P energy: -74.359 tors. eta vs tors. theta energy: -138.347 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1709.590826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.590826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.190826 (E_RNA) where: Base-Base interactions energy: -972.805 where: short stacking energy: -383.942 Base-Backbone interact. energy: -0.613 local terms energy: -469.772426 where: bonds (distance) C4'-P energy: -96.566 bonds (distance) P-C4' energy: -95.404 flat angles C4'-P-C4' energy: -96.352 flat angles P-C4'-P energy: -65.253 tors. eta vs tors. theta energy: -116.197 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1721.866217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.866217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.666217 (E_RNA) where: Base-Base interactions energy: -994.056 where: short stacking energy: -389.637 Base-Backbone interact. energy: -1.588 local terms energy: -440.022731 where: bonds (distance) C4'-P energy: -81.475 bonds (distance) P-C4' energy: -83.416 flat angles C4'-P-C4' energy: -98.310 flat angles P-C4'-P energy: -54.165 tors. eta vs tors. theta energy: -122.657 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1597.381235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.381235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.381235 (E_RNA) where: Base-Base interactions energy: -917.938 where: short stacking energy: -357.905 Base-Backbone interact. energy: 1.897 local terms energy: -411.340784 where: bonds (distance) C4'-P energy: -79.682 bonds (distance) P-C4' energy: -80.611 flat angles C4'-P-C4' energy: -86.709 flat angles P-C4'-P energy: -59.481 tors. eta vs tors. theta energy: -104.858 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1596.935944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.935944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.735944 (E_RNA) where: Base-Base interactions energy: -941.948 where: short stacking energy: -383.040 Base-Backbone interact. energy: -2.589 local terms energy: -420.199617 where: bonds (distance) C4'-P energy: -62.883 bonds (distance) P-C4' energy: -83.030 flat angles C4'-P-C4' energy: -86.896 flat angles P-C4'-P energy: -71.383 tors. eta vs tors. theta energy: -116.007 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1423.247894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.247894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.247894 (E_RNA) where: Base-Base interactions energy: -812.827 where: short stacking energy: -334.207 Base-Backbone interact. energy: 1.398 local terms energy: -377.818681 where: bonds (distance) C4'-P energy: -70.048 bonds (distance) P-C4' energy: -83.689 flat angles C4'-P-C4' energy: -79.128 flat angles P-C4'-P energy: -45.377 tors. eta vs tors. theta energy: -99.577 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1321.861594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.861594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.461594 (E_RNA) where: Base-Base interactions energy: -727.686 where: short stacking energy: -304.468 Base-Backbone interact. energy: 1.539 local terms energy: -383.314985 where: bonds (distance) C4'-P energy: -70.418 bonds (distance) P-C4' energy: -88.723 flat angles C4'-P-C4' energy: -91.393 flat angles P-C4'-P energy: -45.890 tors. eta vs tors. theta energy: -86.890 Dist. restrs. and SS energy: -212.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1337.410271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.410271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.210271 (E_RNA) where: Base-Base interactions energy: -712.937 where: short stacking energy: -306.524 Base-Backbone interact. energy: -2.103 local terms energy: -363.169632 where: bonds (distance) C4'-P energy: -75.338 bonds (distance) P-C4' energy: -75.082 flat angles C4'-P-C4' energy: -81.286 flat angles P-C4'-P energy: -50.631 tors. eta vs tors. theta energy: -80.832 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1248.329648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.329648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.329648 (E_RNA) where: Base-Base interactions energy: -688.069 where: short stacking energy: -254.461 Base-Backbone interact. energy: -1.750 local terms energy: -306.510721 where: bonds (distance) C4'-P energy: -63.350 bonds (distance) P-C4' energy: -62.112 flat angles C4'-P-C4' energy: -65.736 flat angles P-C4'-P energy: -48.539 tors. eta vs tors. theta energy: -66.774 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -843.547873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.547873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.547873 (E_RNA) where: Base-Base interactions energy: -450.893 where: short stacking energy: -209.134 Base-Backbone interact. energy: -0.853 local terms energy: -256.801783 where: bonds (distance) C4'-P energy: -64.410 bonds (distance) P-C4' energy: -71.216 flat angles C4'-P-C4' energy: -68.213 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -18.429 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1812.257339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.257339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.857339 (E_RNA) where: Base-Base interactions energy: -1039.515 where: short stacking energy: -427.622 Base-Backbone interact. energy: -4.093 local terms energy: -475.249013 where: bonds (distance) C4'-P energy: -78.459 bonds (distance) P-C4' energy: -92.027 flat angles C4'-P-C4' energy: -99.270 flat angles P-C4'-P energy: -69.685 tors. eta vs tors. theta energy: -135.808 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1772.353066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.353066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.953066 (E_RNA) where: Base-Base interactions energy: -1036.965 where: short stacking energy: -439.405 Base-Backbone interact. energy: 0.152 local terms energy: -478.140573 where: bonds (distance) C4'-P energy: -87.462 bonds (distance) P-C4' energy: -85.003 flat angles C4'-P-C4' energy: -106.083 flat angles P-C4'-P energy: -64.934 tors. eta vs tors. theta energy: -134.658 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1707.201525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.201525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.601525 (E_RNA) where: Base-Base interactions energy: -959.524 where: short stacking energy: -393.247 Base-Backbone interact. energy: -0.684 local terms energy: -473.392736 where: bonds (distance) C4'-P energy: -89.245 bonds (distance) P-C4' energy: -90.984 flat angles C4'-P-C4' energy: -101.568 flat angles P-C4'-P energy: -64.663 tors. eta vs tors. theta energy: -126.932 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1570.361058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.361058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.761058 (E_RNA) where: Base-Base interactions energy: -885.657 where: short stacking energy: -340.608 Base-Backbone interact. energy: -2.100 local terms energy: -418.003654 where: bonds (distance) C4'-P energy: -91.748 bonds (distance) P-C4' energy: -83.257 flat angles C4'-P-C4' energy: -92.355 flat angles P-C4'-P energy: -51.920 tors. eta vs tors. theta energy: -98.723 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1583.448665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.448665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.448665 (E_RNA) where: Base-Base interactions energy: -940.434 where: short stacking energy: -371.829 Base-Backbone interact. energy: -0.816 local terms energy: -417.198677 where: bonds (distance) C4'-P energy: -67.116 bonds (distance) P-C4' energy: -74.984 flat angles C4'-P-C4' energy: -99.920 flat angles P-C4'-P energy: -64.119 tors. eta vs tors. theta energy: -111.059 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1422.154377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.154377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.154377 (E_RNA) where: Base-Base interactions energy: -797.416 where: short stacking energy: -338.081 Base-Backbone interact. energy: -0.383 local terms energy: -399.355241 where: bonds (distance) C4'-P energy: -80.972 bonds (distance) P-C4' energy: -77.056 flat angles C4'-P-C4' energy: -86.004 flat angles P-C4'-P energy: -48.180 tors. eta vs tors. theta energy: -107.144 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1379.929062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.929062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.529062 (E_RNA) where: Base-Base interactions energy: -722.155 where: short stacking energy: -298.878 Base-Backbone interact. energy: -2.375 local terms energy: -379.998370 where: bonds (distance) C4'-P energy: -66.648 bonds (distance) P-C4' energy: -87.469 flat angles C4'-P-C4' energy: -78.412 flat angles P-C4'-P energy: -58.550 tors. eta vs tors. theta energy: -88.919 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1308.617375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.617375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.017375 (E_RNA) where: Base-Base interactions energy: -733.319 where: short stacking energy: -280.856 Base-Backbone interact. energy: -2.462 local terms energy: -353.236402 where: bonds (distance) C4'-P energy: -79.797 bonds (distance) P-C4' energy: -60.006 flat angles C4'-P-C4' energy: -71.017 flat angles P-C4'-P energy: -50.914 tors. eta vs tors. theta energy: -91.502 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1237.032471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.032471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.432471 (E_RNA) where: Base-Base interactions energy: -675.308 where: short stacking energy: -239.330 Base-Backbone interact. energy: -0.495 local terms energy: -314.629632 where: bonds (distance) C4'-P energy: -61.708 bonds (distance) P-C4' energy: -78.241 flat angles C4'-P-C4' energy: -65.665 flat angles P-C4'-P energy: -43.232 tors. eta vs tors. theta energy: -65.784 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -872.929426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.929426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.329426 (E_RNA) where: Base-Base interactions energy: -448.430 where: short stacking energy: -199.276 Base-Backbone interact. energy: -0.475 local terms energy: -285.424414 where: bonds (distance) C4'-P energy: -59.673 bonds (distance) P-C4' energy: -77.580 flat angles C4'-P-C4' energy: -69.926 flat angles P-C4'-P energy: -44.785 tors. eta vs tors. theta energy: -33.461 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1852.692608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.692608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.292608 (E_RNA) where: Base-Base interactions energy: -1048.886 where: short stacking energy: -444.115 Base-Backbone interact. energy: 3.571 local terms energy: -504.977172 where: bonds (distance) C4'-P energy: -90.744 bonds (distance) P-C4' energy: -91.132 flat angles C4'-P-C4' energy: -105.466 flat angles P-C4'-P energy: -78.458 tors. eta vs tors. theta energy: -139.177 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1734.337730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.337730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.137730 (E_RNA) where: Base-Base interactions energy: -1000.608 where: short stacking energy: -410.610 Base-Backbone interact. energy: 0.808 local terms energy: -475.337277 where: bonds (distance) C4'-P energy: -89.780 bonds (distance) P-C4' energy: -94.121 flat angles C4'-P-C4' energy: -105.228 flat angles P-C4'-P energy: -56.673 tors. eta vs tors. theta energy: -129.534 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1696.852154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.852154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.252154 (E_RNA) where: Base-Base interactions energy: -965.112 where: short stacking energy: -382.093 Base-Backbone interact. energy: -0.733 local terms energy: -439.406849 where: bonds (distance) C4'-P energy: -76.399 bonds (distance) P-C4' energy: -88.588 flat angles C4'-P-C4' energy: -91.602 flat angles P-C4'-P energy: -58.416 tors. eta vs tors. theta energy: -124.402 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1591.621390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.621390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.221390 (E_RNA) where: Base-Base interactions energy: -932.697 where: short stacking energy: -377.500 Base-Backbone interact. energy: -3.288 local terms energy: -416.236799 where: bonds (distance) C4'-P energy: -84.526 bonds (distance) P-C4' energy: -64.150 flat angles C4'-P-C4' energy: -85.881 flat angles P-C4'-P energy: -64.622 tors. eta vs tors. theta energy: -117.057 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1544.976354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.976354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.376354 (E_RNA) where: Base-Base interactions energy: -883.172 where: short stacking energy: -348.929 Base-Backbone interact. energy: -1.748 local terms energy: -386.456434 where: bonds (distance) C4'-P energy: -80.729 bonds (distance) P-C4' energy: -71.295 flat angles C4'-P-C4' energy: -81.692 flat angles P-C4'-P energy: -51.117 tors. eta vs tors. theta energy: -101.622 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1421.779615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.779615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.779615 (E_RNA) where: Base-Base interactions energy: -790.755 where: short stacking energy: -294.011 Base-Backbone interact. energy: -0.262 local terms energy: -387.763047 where: bonds (distance) C4'-P energy: -89.734 bonds (distance) P-C4' energy: -74.610 flat angles C4'-P-C4' energy: -68.642 flat angles P-C4'-P energy: -54.515 tors. eta vs tors. theta energy: -100.263 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1423.373013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.373013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.173013 (E_RNA) where: Base-Base interactions energy: -743.532 where: short stacking energy: -295.421 Base-Backbone interact. energy: -2.287 local terms energy: -373.354797 where: bonds (distance) C4'-P energy: -71.125 bonds (distance) P-C4' energy: -72.535 flat angles C4'-P-C4' energy: -78.177 flat angles P-C4'-P energy: -56.239 tors. eta vs tors. theta energy: -95.278 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1289.620638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.620638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.420638 (E_RNA) where: Base-Base interactions energy: -713.776 where: short stacking energy: -275.506 Base-Backbone interact. energy: -1.917 local terms energy: -359.727359 where: bonds (distance) C4'-P energy: -58.049 bonds (distance) P-C4' energy: -87.371 flat angles C4'-P-C4' energy: -75.194 flat angles P-C4'-P energy: -56.100 tors. eta vs tors. theta energy: -83.013 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1258.247326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.247326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.047326 (E_RNA) where: Base-Base interactions energy: -675.628 where: short stacking energy: -250.173 Base-Backbone interact. energy: 0.833 local terms energy: -333.252161 where: bonds (distance) C4'-P energy: -63.380 bonds (distance) P-C4' energy: -95.016 flat angles C4'-P-C4' energy: -76.388 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -65.973 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -882.499939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.499939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.099939 (E_RNA) where: Base-Base interactions energy: -440.773 where: short stacking energy: -183.256 Base-Backbone interact. energy: -0.774 local terms energy: -300.553470 where: bonds (distance) C4'-P energy: -85.383 bonds (distance) P-C4' energy: -73.252 flat angles C4'-P-C4' energy: -64.683 flat angles P-C4'-P energy: -45.068 tors. eta vs tors. theta energy: -32.168 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1846.578231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.578231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.378231 (E_RNA) where: Base-Base interactions energy: -1056.668 where: short stacking energy: -434.672 Base-Backbone interact. energy: 0.375 local terms energy: -486.085393 where: bonds (distance) C4'-P energy: -95.454 bonds (distance) P-C4' energy: -93.124 flat angles C4'-P-C4' energy: -100.745 flat angles P-C4'-P energy: -71.676 tors. eta vs tors. theta energy: -125.085 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1753.708761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.708761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.508761 (E_RNA) where: Base-Base interactions energy: -1018.697 where: short stacking energy: -423.219 Base-Backbone interact. energy: -0.302 local terms energy: -475.509365 where: bonds (distance) C4'-P energy: -82.100 bonds (distance) P-C4' energy: -81.793 flat angles C4'-P-C4' energy: -106.625 flat angles P-C4'-P energy: -63.043 tors. eta vs tors. theta energy: -141.948 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1708.120609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.120609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.920609 (E_RNA) where: Base-Base interactions energy: -960.646 where: short stacking energy: -390.529 Base-Backbone interact. energy: 1.070 local terms energy: -444.344752 where: bonds (distance) C4'-P energy: -87.183 bonds (distance) P-C4' energy: -84.276 flat angles C4'-P-C4' energy: -88.234 flat angles P-C4'-P energy: -60.808 tors. eta vs tors. theta energy: -123.843 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1595.503234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.503234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.103234 (E_RNA) where: Base-Base interactions energy: -924.449 where: short stacking energy: -372.454 Base-Backbone interact. energy: 0.679 local terms energy: -423.333159 where: bonds (distance) C4'-P energy: -82.199 bonds (distance) P-C4' energy: -87.451 flat angles C4'-P-C4' energy: -87.008 flat angles P-C4'-P energy: -56.216 tors. eta vs tors. theta energy: -110.458 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1545.199176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.199176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.799176 (E_RNA) where: Base-Base interactions energy: -856.482 where: short stacking energy: -340.652 Base-Backbone interact. energy: 0.839 local terms energy: -414.155986 where: bonds (distance) C4'-P energy: -79.993 bonds (distance) P-C4' energy: -87.629 flat angles C4'-P-C4' energy: -79.348 flat angles P-C4'-P energy: -58.770 tors. eta vs tors. theta energy: -108.416 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1442.373739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.373739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.773739 (E_RNA) where: Base-Base interactions energy: -809.912 where: short stacking energy: -323.712 Base-Backbone interact. energy: -1.237 local terms energy: -393.625001 where: bonds (distance) C4'-P energy: -81.150 bonds (distance) P-C4' energy: -89.148 flat angles C4'-P-C4' energy: -89.312 flat angles P-C4'-P energy: -41.937 tors. eta vs tors. theta energy: -92.077 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1446.235274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.235274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.835274 (E_RNA) where: Base-Base interactions energy: -803.755 where: short stacking energy: -330.309 Base-Backbone interact. energy: 2.029 local terms energy: -369.109878 where: bonds (distance) C4'-P energy: -74.115 bonds (distance) P-C4' energy: -57.483 flat angles C4'-P-C4' energy: -73.318 flat angles P-C4'-P energy: -65.109 tors. eta vs tors. theta energy: -99.085 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1319.526980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.526980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.326980 (E_RNA) where: Base-Base interactions energy: -737.082 where: short stacking energy: -311.189 Base-Backbone interact. energy: 0.172 local terms energy: -377.417150 where: bonds (distance) C4'-P energy: -75.114 bonds (distance) P-C4' energy: -69.118 flat angles C4'-P-C4' energy: -87.122 flat angles P-C4'-P energy: -54.582 tors. eta vs tors. theta energy: -91.482 Dist. restrs. and SS energy: -205.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1252.009237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.009237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.809237 (E_RNA) where: Base-Base interactions energy: -689.185 where: short stacking energy: -248.714 Base-Backbone interact. energy: 7.117 local terms energy: -328.741861 where: bonds (distance) C4'-P energy: -66.677 bonds (distance) P-C4' energy: -71.485 flat angles C4'-P-C4' energy: -79.969 flat angles P-C4'-P energy: -43.238 tors. eta vs tors. theta energy: -67.372 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -876.595845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.595845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.795845 (E_RNA) where: Base-Base interactions energy: -454.756 where: short stacking energy: -213.963 Base-Backbone interact. energy: 0.034 local terms energy: -285.073557 where: bonds (distance) C4'-P energy: -63.935 bonds (distance) P-C4' energy: -80.909 flat angles C4'-P-C4' energy: -82.823 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -27.374 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1850.274081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.274081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.874081 (E_RNA) where: Base-Base interactions energy: -1059.623 where: short stacking energy: -448.966 Base-Backbone interact. energy: 4.779 local terms energy: -493.030396 where: bonds (distance) C4'-P energy: -91.852 bonds (distance) P-C4' energy: -87.156 flat angles C4'-P-C4' energy: -109.918 flat angles P-C4'-P energy: -71.680 tors. eta vs tors. theta energy: -132.424 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1740.539269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.539269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.739269 (E_RNA) where: Base-Base interactions energy: -996.922 where: short stacking energy: -417.880 Base-Backbone interact. energy: -2.746 local terms energy: -478.071305 where: bonds (distance) C4'-P energy: -87.920 bonds (distance) P-C4' energy: -90.313 flat angles C4'-P-C4' energy: -102.210 flat angles P-C4'-P energy: -66.589 tors. eta vs tors. theta energy: -131.040 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1725.305330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.305330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.505330 (E_RNA) where: Base-Base interactions energy: -997.774 where: short stacking energy: -423.279 Base-Backbone interact. energy: 0.114 local terms energy: -437.845805 where: bonds (distance) C4'-P energy: -74.875 bonds (distance) P-C4' energy: -88.637 flat angles C4'-P-C4' energy: -96.165 flat angles P-C4'-P energy: -48.258 tors. eta vs tors. theta energy: -129.911 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1605.772626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.772626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.972626 (E_RNA) where: Base-Base interactions energy: -930.962 where: short stacking energy: -369.147 Base-Backbone interact. energy: 0.103 local terms energy: -430.114055 where: bonds (distance) C4'-P energy: -71.094 bonds (distance) P-C4' energy: -73.584 flat angles C4'-P-C4' energy: -101.381 flat angles P-C4'-P energy: -65.722 tors. eta vs tors. theta energy: -118.333 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1579.427507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.427507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.627507 (E_RNA) where: Base-Base interactions energy: -914.102 where: short stacking energy: -360.353 Base-Backbone interact. energy: -3.435 local terms energy: -399.090056 where: bonds (distance) C4'-P energy: -63.512 bonds (distance) P-C4' energy: -86.268 flat angles C4'-P-C4' energy: -92.604 flat angles P-C4'-P energy: -54.646 tors. eta vs tors. theta energy: -102.059 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1406.347267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.347267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.347267 (E_RNA) where: Base-Base interactions energy: -796.148 where: short stacking energy: -324.110 Base-Backbone interact. energy: -0.741 local terms energy: -366.458378 where: bonds (distance) C4'-P energy: -70.198 bonds (distance) P-C4' energy: -77.123 flat angles C4'-P-C4' energy: -87.912 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -92.255 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1397.098566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.098566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.898566 (E_RNA) where: Base-Base interactions energy: -724.958 where: short stacking energy: -333.209 Base-Backbone interact. energy: -3.757 local terms energy: -400.184406 where: bonds (distance) C4'-P energy: -79.040 bonds (distance) P-C4' energy: -84.904 flat angles C4'-P-C4' energy: -73.456 flat angles P-C4'-P energy: -58.000 tors. eta vs tors. theta energy: -104.784 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1293.072027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.072027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.272027 (E_RNA) where: Base-Base interactions energy: -727.993 where: short stacking energy: -283.997 Base-Backbone interact. energy: 0.025 local terms energy: -311.304915 where: bonds (distance) C4'-P energy: -69.472 bonds (distance) P-C4' energy: -61.782 flat angles C4'-P-C4' energy: -63.916 flat angles P-C4'-P energy: -48.563 tors. eta vs tors. theta energy: -67.573 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1232.286594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.286594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.086594 (E_RNA) where: Base-Base interactions energy: -699.579 where: short stacking energy: -280.942 Base-Backbone interact. energy: -0.776 local terms energy: -326.732364 where: bonds (distance) C4'-P energy: -67.356 bonds (distance) P-C4' energy: -71.406 flat angles C4'-P-C4' energy: -61.153 flat angles P-C4'-P energy: -43.505 tors. eta vs tors. theta energy: -83.314 Dist. restrs. and SS energy: -205.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -906.979413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.979413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.979413 (E_RNA) where: Base-Base interactions energy: -473.911 where: short stacking energy: -219.566 Base-Backbone interact. energy: 1.041 local terms energy: -290.110036 where: bonds (distance) C4'-P energy: -57.436 bonds (distance) P-C4' energy: -82.614 flat angles C4'-P-C4' energy: -63.948 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1881.176247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.176247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.176247 (E_RNA) where: Base-Base interactions energy: -1089.518 where: short stacking energy: -456.580 Base-Backbone interact. energy: -2.695 local terms energy: -482.962828 where: bonds (distance) C4'-P energy: -87.591 bonds (distance) P-C4' energy: -92.962 flat angles C4'-P-C4' energy: -99.387 flat angles P-C4'-P energy: -69.340 tors. eta vs tors. theta energy: -133.683 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1737.204278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.204278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.604278 (E_RNA) where: Base-Base interactions energy: -1018.213 where: short stacking energy: -413.295 Base-Backbone interact. energy: -0.709 local terms energy: -471.682365 where: bonds (distance) C4'-P energy: -82.147 bonds (distance) P-C4' energy: -81.200 flat angles C4'-P-C4' energy: -102.133 flat angles P-C4'-P energy: -71.541 tors. eta vs tors. theta energy: -134.662 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1734.412395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.412395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.612395 (E_RNA) where: Base-Base interactions energy: -1008.690 where: short stacking energy: -416.802 Base-Backbone interact. energy: -2.080 local terms energy: -442.842308 where: bonds (distance) C4'-P energy: -69.418 bonds (distance) P-C4' energy: -68.279 flat angles C4'-P-C4' energy: -104.812 flat angles P-C4'-P energy: -68.809 tors. eta vs tors. theta energy: -131.525 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1617.580588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.580588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.180588 (E_RNA) where: Base-Base interactions energy: -920.643 where: short stacking energy: -381.312 Base-Backbone interact. energy: 0.788 local terms energy: -449.325425 where: bonds (distance) C4'-P energy: -87.800 bonds (distance) P-C4' energy: -88.585 flat angles C4'-P-C4' energy: -99.411 flat angles P-C4'-P energy: -61.814 tors. eta vs tors. theta energy: -111.715 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1597.378507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.378507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.178507 (E_RNA) where: Base-Base interactions energy: -904.620 where: short stacking energy: -369.469 Base-Backbone interact. energy: -0.735 local terms energy: -432.822915 where: bonds (distance) C4'-P energy: -72.114 bonds (distance) P-C4' energy: -92.767 flat angles C4'-P-C4' energy: -96.433 flat angles P-C4'-P energy: -62.945 tors. eta vs tors. theta energy: -108.564 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1411.663350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.663350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.463350 (E_RNA) where: Base-Base interactions energy: -794.367 where: short stacking energy: -313.124 Base-Backbone interact. energy: 1.085 local terms energy: -386.181482 where: bonds (distance) C4'-P energy: -80.868 bonds (distance) P-C4' energy: -83.211 flat angles C4'-P-C4' energy: -80.197 flat angles P-C4'-P energy: -45.750 tors. eta vs tors. theta energy: -96.156 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1434.041002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.041002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.641002 (E_RNA) where: Base-Base interactions energy: -776.726 where: short stacking energy: -318.290 Base-Backbone interact. energy: -2.124 local terms energy: -370.790623 where: bonds (distance) C4'-P energy: -74.601 bonds (distance) P-C4' energy: -80.054 flat angles C4'-P-C4' energy: -79.030 flat angles P-C4'-P energy: -47.628 tors. eta vs tors. theta energy: -89.478 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1297.728605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.728605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.328605 (E_RNA) where: Base-Base interactions energy: -693.726 where: short stacking energy: -255.790 Base-Backbone interact. energy: -0.225 local terms energy: -346.378031 where: bonds (distance) C4'-P energy: -69.780 bonds (distance) P-C4' energy: -77.754 flat angles C4'-P-C4' energy: -84.314 flat angles P-C4'-P energy: -38.751 tors. eta vs tors. theta energy: -75.779 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1204.484986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.484986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.684986 (E_RNA) where: Base-Base interactions energy: -616.767 where: short stacking energy: -258.053 Base-Backbone interact. energy: -0.679 local terms energy: -360.239214 where: bonds (distance) C4'-P energy: -73.625 bonds (distance) P-C4' energy: -92.980 flat angles C4'-P-C4' energy: -76.799 flat angles P-C4'-P energy: -44.918 tors. eta vs tors. theta energy: -71.917 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -879.968250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.968250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.768250 (E_RNA) where: Base-Base interactions energy: -452.131 where: short stacking energy: -209.523 Base-Backbone interact. energy: 0.229 local terms energy: -285.865503 where: bonds (distance) C4'-P energy: -69.769 bonds (distance) P-C4' energy: -70.914 flat angles C4'-P-C4' energy: -73.980 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1882.770088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.770088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.570088 (E_RNA) where: Base-Base interactions energy: -1065.890 where: short stacking energy: -453.825 Base-Backbone interact. energy: -2.665 local terms energy: -510.015321 where: bonds (distance) C4'-P energy: -91.304 bonds (distance) P-C4' energy: -102.629 flat angles C4'-P-C4' energy: -103.721 flat angles P-C4'-P energy: -69.368 tors. eta vs tors. theta energy: -142.993 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1742.996838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.996838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.996838 (E_RNA) where: Base-Base interactions energy: -999.328 where: short stacking energy: -408.861 Base-Backbone interact. energy: 1.000 local terms energy: -465.669536 where: bonds (distance) C4'-P energy: -95.452 bonds (distance) P-C4' energy: -88.983 flat angles C4'-P-C4' energy: -96.379 flat angles P-C4'-P energy: -52.606 tors. eta vs tors. theta energy: -132.250 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1704.331096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.331096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.331096 (E_RNA) where: Base-Base interactions energy: -982.769 where: short stacking energy: -408.800 Base-Backbone interact. energy: -1.052 local terms energy: -477.509619 where: bonds (distance) C4'-P energy: -87.344 bonds (distance) P-C4' energy: -90.971 flat angles C4'-P-C4' energy: -103.066 flat angles P-C4'-P energy: -71.440 tors. eta vs tors. theta energy: -124.689 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1628.692791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.692791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.492791 (E_RNA) where: Base-Base interactions energy: -944.151 where: short stacking energy: -387.273 Base-Backbone interact. energy: 5.473 local terms energy: -439.814319 where: bonds (distance) C4'-P energy: -85.194 bonds (distance) P-C4' energy: -89.611 flat angles C4'-P-C4' energy: -82.948 flat angles P-C4'-P energy: -64.647 tors. eta vs tors. theta energy: -117.414 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1623.658415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.658415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.658415 (E_RNA) where: Base-Base interactions energy: -941.390 where: short stacking energy: -387.857 Base-Backbone interact. energy: -1.167 local terms energy: -402.100993 where: bonds (distance) C4'-P energy: -62.856 bonds (distance) P-C4' energy: -82.272 flat angles C4'-P-C4' energy: -97.550 flat angles P-C4'-P energy: -46.157 tors. eta vs tors. theta energy: -113.265 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1438.860853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.860853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.460853 (E_RNA) where: Base-Base interactions energy: -810.727 where: short stacking energy: -340.671 Base-Backbone interact. energy: -1.597 local terms energy: -396.136265 where: bonds (distance) C4'-P energy: -72.621 bonds (distance) P-C4' energy: -79.431 flat angles C4'-P-C4' energy: -90.425 flat angles P-C4'-P energy: -50.070 tors. eta vs tors. theta energy: -103.588 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1411.936267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.936267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.736267 (E_RNA) where: Base-Base interactions energy: -754.777 where: short stacking energy: -322.349 Base-Backbone interact. energy: -0.548 local terms energy: -397.411267 where: bonds (distance) C4'-P energy: -82.215 bonds (distance) P-C4' energy: -73.979 flat angles C4'-P-C4' energy: -89.461 flat angles P-C4'-P energy: -58.705 tors. eta vs tors. theta energy: -93.052 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1337.777835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.777835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.977835 (E_RNA) where: Base-Base interactions energy: -764.007 where: short stacking energy: -288.884 Base-Backbone interact. energy: -0.283 local terms energy: -319.687651 where: bonds (distance) C4'-P energy: -60.092 bonds (distance) P-C4' energy: -69.243 flat angles C4'-P-C4' energy: -73.715 flat angles P-C4'-P energy: -42.836 tors. eta vs tors. theta energy: -73.801 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1236.139776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.139776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.939776 (E_RNA) where: Base-Base interactions energy: -688.218 where: short stacking energy: -286.889 Base-Backbone interact. energy: 1.458 local terms energy: -335.179408 where: bonds (distance) C4'-P energy: -65.346 bonds (distance) P-C4' energy: -76.459 flat angles C4'-P-C4' energy: -66.456 flat angles P-C4'-P energy: -36.188 tors. eta vs tors. theta energy: -90.730 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -843.339951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.339951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.939951 (E_RNA) where: Base-Base interactions energy: -418.690 where: short stacking energy: -174.839 Base-Backbone interact. energy: 0.586 local terms energy: -293.836254 where: bonds (distance) C4'-P energy: -65.376 bonds (distance) P-C4' energy: -86.166 flat angles C4'-P-C4' energy: -73.023 flat angles P-C4'-P energy: -49.814 tors. eta vs tors. theta energy: -19.458 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1859.384510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.384510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.184510 (E_RNA) where: Base-Base interactions energy: -1060.247 where: short stacking energy: -441.525 Base-Backbone interact. energy: -1.511 local terms energy: -511.427324 where: bonds (distance) C4'-P energy: -99.965 bonds (distance) P-C4' energy: -97.449 flat angles C4'-P-C4' energy: -104.909 flat angles P-C4'-P energy: -67.044 tors. eta vs tors. theta energy: -142.061 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1726.775850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.775850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.975850 (E_RNA) where: Base-Base interactions energy: -983.111 where: short stacking energy: -412.234 Base-Backbone interact. energy: 0.662 local terms energy: -445.526881 where: bonds (distance) C4'-P energy: -84.992 bonds (distance) P-C4' energy: -80.125 flat angles C4'-P-C4' energy: -93.944 flat angles P-C4'-P energy: -58.423 tors. eta vs tors. theta energy: -128.043 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1688.944303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.944303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.744303 (E_RNA) where: Base-Base interactions energy: -953.386 where: short stacking energy: -404.891 Base-Backbone interact. energy: -0.279 local terms energy: -485.079483 where: bonds (distance) C4'-P energy: -89.258 bonds (distance) P-C4' energy: -92.114 flat angles C4'-P-C4' energy: -97.204 flat angles P-C4'-P energy: -77.961 tors. eta vs tors. theta energy: -128.543 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1654.762805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.762805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.562805 (E_RNA) where: Base-Base interactions energy: -963.983 where: short stacking energy: -384.413 Base-Backbone interact. energy: -0.004 local terms energy: -440.575866 where: bonds (distance) C4'-P energy: -81.871 bonds (distance) P-C4' energy: -76.912 flat angles C4'-P-C4' energy: -92.543 flat angles P-C4'-P energy: -64.653 tors. eta vs tors. theta energy: -124.598 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1596.520972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.520972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.920972 (E_RNA) where: Base-Base interactions energy: -899.713 where: short stacking energy: -357.255 Base-Backbone interact. energy: -1.476 local terms energy: -421.731869 where: bonds (distance) C4'-P energy: -86.657 bonds (distance) P-C4' energy: -71.293 flat angles C4'-P-C4' energy: -86.699 flat angles P-C4'-P energy: -64.022 tors. eta vs tors. theta energy: -113.061 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1430.047413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.047413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.447413 (E_RNA) where: Base-Base interactions energy: -794.634 where: short stacking energy: -327.189 Base-Backbone interact. energy: 5.922 local terms energy: -394.735392 where: bonds (distance) C4'-P energy: -70.061 bonds (distance) P-C4' energy: -81.629 flat angles C4'-P-C4' energy: -84.268 flat angles P-C4'-P energy: -48.963 tors. eta vs tors. theta energy: -109.814 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1432.239347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.239347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.039347 (E_RNA) where: Base-Base interactions energy: -763.307 where: short stacking energy: -295.611 Base-Backbone interact. energy: 2.583 local terms energy: -394.315428 where: bonds (distance) C4'-P energy: -87.555 bonds (distance) P-C4' energy: -67.761 flat angles C4'-P-C4' energy: -87.039 flat angles P-C4'-P energy: -57.632 tors. eta vs tors. theta energy: -94.328 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1341.553298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.553298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.353298 (E_RNA) where: Base-Base interactions energy: -735.819 where: short stacking energy: -289.817 Base-Backbone interact. energy: -1.292 local terms energy: -336.242744 where: bonds (distance) C4'-P energy: -69.725 bonds (distance) P-C4' energy: -62.395 flat angles C4'-P-C4' energy: -72.465 flat angles P-C4'-P energy: -47.100 tors. eta vs tors. theta energy: -84.557 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1249.038292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.038292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.238292 (E_RNA) where: Base-Base interactions energy: -682.823 where: short stacking energy: -272.688 Base-Backbone interact. energy: 0.652 local terms energy: -340.067262 where: bonds (distance) C4'-P energy: -53.673 bonds (distance) P-C4' energy: -80.026 flat angles C4'-P-C4' energy: -90.346 flat angles P-C4'-P energy: -46.375 tors. eta vs tors. theta energy: -69.647 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -831.233357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.233357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.233357 (E_RNA) where: Base-Base interactions energy: -424.124 where: short stacking energy: -170.958 Base-Backbone interact. energy: 0.645 local terms energy: -272.754705 where: bonds (distance) C4'-P energy: -62.099 bonds (distance) P-C4' energy: -76.523 flat angles C4'-P-C4' energy: -76.248 flat angles P-C4'-P energy: -40.071 tors. eta vs tors. theta energy: -17.815 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1846.673045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.673045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.473045 (E_RNA) where: Base-Base interactions energy: -1063.953 where: short stacking energy: -445.962 Base-Backbone interact. energy: 0.373 local terms energy: -478.893030 where: bonds (distance) C4'-P energy: -72.899 bonds (distance) P-C4' energy: -95.670 flat angles C4'-P-C4' energy: -100.268 flat angles P-C4'-P energy: -68.868 tors. eta vs tors. theta energy: -141.189 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1744.818968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.818968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.418968 (E_RNA) where: Base-Base interactions energy: -1005.850 where: short stacking energy: -424.576 Base-Backbone interact. energy: -2.349 local terms energy: -452.219989 where: bonds (distance) C4'-P energy: -85.237 bonds (distance) P-C4' energy: -83.099 flat angles C4'-P-C4' energy: -92.348 flat angles P-C4'-P energy: -59.438 tors. eta vs tors. theta energy: -132.098 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1679.218007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.218007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.418007 (E_RNA) where: Base-Base interactions energy: -961.209 where: short stacking energy: -406.031 Base-Backbone interact. energy: -2.058 local terms energy: -462.150866 where: bonds (distance) C4'-P energy: -78.437 bonds (distance) P-C4' energy: -91.114 flat angles C4'-P-C4' energy: -99.512 flat angles P-C4'-P energy: -68.831 tors. eta vs tors. theta energy: -124.257 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1649.360165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.360165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.760165 (E_RNA) where: Base-Base interactions energy: -953.652 where: short stacking energy: -389.585 Base-Backbone interact. energy: 5.616 local terms energy: -436.723718 where: bonds (distance) C4'-P energy: -81.499 bonds (distance) P-C4' energy: -81.434 flat angles C4'-P-C4' energy: -98.655 flat angles P-C4'-P energy: -56.481 tors. eta vs tors. theta energy: -118.655 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1628.834275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.834275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.034275 (E_RNA) where: Base-Base interactions energy: -942.838 where: short stacking energy: -376.654 Base-Backbone interact. energy: 2.376 local terms energy: -434.572713 where: bonds (distance) C4'-P energy: -82.869 bonds (distance) P-C4' energy: -82.582 flat angles C4'-P-C4' energy: -92.546 flat angles P-C4'-P energy: -60.477 tors. eta vs tors. theta energy: -116.098 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1435.936380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.936380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.736380 (E_RNA) where: Base-Base interactions energy: -809.442 where: short stacking energy: -331.529 Base-Backbone interact. energy: 1.455 local terms energy: -377.749326 where: bonds (distance) C4'-P energy: -65.937 bonds (distance) P-C4' energy: -62.246 flat angles C4'-P-C4' energy: -89.162 flat angles P-C4'-P energy: -60.980 tors. eta vs tors. theta energy: -99.424 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1436.789384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.789384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.589384 (E_RNA) where: Base-Base interactions energy: -830.026 where: short stacking energy: -306.455 Base-Backbone interact. energy: -0.597 local terms energy: -346.966124 where: bonds (distance) C4'-P energy: -65.700 bonds (distance) P-C4' energy: -76.946 flat angles C4'-P-C4' energy: -61.623 flat angles P-C4'-P energy: -50.069 tors. eta vs tors. theta energy: -92.628 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1327.511218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.511218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.311218 (E_RNA) where: Base-Base interactions energy: -733.209 where: short stacking energy: -273.763 Base-Backbone interact. energy: 0.328 local terms energy: -344.429915 where: bonds (distance) C4'-P energy: -70.052 bonds (distance) P-C4' energy: -75.086 flat angles C4'-P-C4' energy: -78.683 flat angles P-C4'-P energy: -49.271 tors. eta vs tors. theta energy: -71.338 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1206.899892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.899892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.499892 (E_RNA) where: Base-Base interactions energy: -646.905 where: short stacking energy: -256.146 Base-Backbone interact. energy: 3.553 local terms energy: -333.148202 where: bonds (distance) C4'-P energy: -62.676 bonds (distance) P-C4' energy: -74.710 flat angles C4'-P-C4' energy: -72.253 flat angles P-C4'-P energy: -50.162 tors. eta vs tors. theta energy: -73.347 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -867.397307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.397307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.997307 (E_RNA) where: Base-Base interactions energy: -435.467 where: short stacking energy: -182.152 Base-Backbone interact. energy: 0.127 local terms energy: -300.657465 where: bonds (distance) C4'-P energy: -69.211 bonds (distance) P-C4' energy: -89.392 flat angles C4'-P-C4' energy: -72.484 flat angles P-C4'-P energy: -47.046 tors. eta vs tors. theta energy: -22.525 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1839.266898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.266898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.466898 (E_RNA) where: Base-Base interactions energy: -1062.610 where: short stacking energy: -453.908 Base-Backbone interact. energy: 6.299 local terms energy: -484.156102 where: bonds (distance) C4'-P energy: -83.594 bonds (distance) P-C4' energy: -85.924 flat angles C4'-P-C4' energy: -109.743 flat angles P-C4'-P energy: -65.766 tors. eta vs tors. theta energy: -139.128 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1771.984265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.984265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.384265 (E_RNA) where: Base-Base interactions energy: -1014.800 where: short stacking energy: -414.900 Base-Backbone interact. energy: -1.693 local terms energy: -463.890916 where: bonds (distance) C4'-P energy: -91.573 bonds (distance) P-C4' energy: -87.914 flat angles C4'-P-C4' energy: -90.513 flat angles P-C4'-P energy: -58.423 tors. eta vs tors. theta energy: -135.467 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1738.114396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.114396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.114396 (E_RNA) where: Base-Base interactions energy: -995.582 where: short stacking energy: -404.872 Base-Backbone interact. energy: 7.374 local terms energy: -470.906141 where: bonds (distance) C4'-P energy: -95.064 bonds (distance) P-C4' energy: -88.540 flat angles C4'-P-C4' energy: -96.522 flat angles P-C4'-P energy: -64.245 tors. eta vs tors. theta energy: -126.536 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1648.799351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.799351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.999351 (E_RNA) where: Base-Base interactions energy: -974.139 where: short stacking energy: -396.657 Base-Backbone interact. energy: -1.652 local terms energy: -428.207946 where: bonds (distance) C4'-P energy: -71.838 bonds (distance) P-C4' energy: -78.730 flat angles C4'-P-C4' energy: -96.701 flat angles P-C4'-P energy: -59.661 tors. eta vs tors. theta energy: -121.279 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1640.304646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.304646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.504646 (E_RNA) where: Base-Base interactions energy: -955.074 where: short stacking energy: -382.650 Base-Backbone interact. energy: -2.580 local terms energy: -419.851038 where: bonds (distance) C4'-P energy: -73.754 bonds (distance) P-C4' energy: -76.400 flat angles C4'-P-C4' energy: -95.722 flat angles P-C4'-P energy: -50.383 tors. eta vs tors. theta energy: -123.592 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1444.937555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.937555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.537555 (E_RNA) where: Base-Base interactions energy: -810.236 where: short stacking energy: -328.676 Base-Backbone interact. energy: -0.855 local terms energy: -385.447184 where: bonds (distance) C4'-P energy: -91.645 bonds (distance) P-C4' energy: -80.906 flat angles C4'-P-C4' energy: -74.955 flat angles P-C4'-P energy: -48.298 tors. eta vs tors. theta energy: -89.644 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1429.358863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.358863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.758863 (E_RNA) where: Base-Base interactions energy: -768.586 where: short stacking energy: -310.336 Base-Backbone interact. energy: -0.495 local terms energy: -386.677582 where: bonds (distance) C4'-P energy: -80.454 bonds (distance) P-C4' energy: -76.385 flat angles C4'-P-C4' energy: -71.816 flat angles P-C4'-P energy: -54.006 tors. eta vs tors. theta energy: -104.016 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1312.744043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.744043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.744043 (E_RNA) where: Base-Base interactions energy: -736.921 where: short stacking energy: -266.482 Base-Backbone interact. energy: 3.493 local terms energy: -336.315738 where: bonds (distance) C4'-P energy: -66.896 bonds (distance) P-C4' energy: -68.951 flat angles C4'-P-C4' energy: -74.098 flat angles P-C4'-P energy: -52.865 tors. eta vs tors. theta energy: -73.507 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1169.970523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.970523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.170523 (E_RNA) where: Base-Base interactions energy: -625.385 where: short stacking energy: -277.321 Base-Backbone interact. energy: -2.361 local terms energy: -333.423952 where: bonds (distance) C4'-P energy: -65.790 bonds (distance) P-C4' energy: -85.358 flat angles C4'-P-C4' energy: -56.932 flat angles P-C4'-P energy: -51.633 tors. eta vs tors. theta energy: -73.711 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -838.865565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.865565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.265565 (E_RNA) where: Base-Base interactions energy: -419.974 where: short stacking energy: -178.061 Base-Backbone interact. energy: 1.906 local terms energy: -282.197232 where: bonds (distance) C4'-P energy: -84.033 bonds (distance) P-C4' energy: -83.301 flat angles C4'-P-C4' energy: -67.972 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -18.475 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1862.594819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.594819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.794819 (E_RNA) where: Base-Base interactions energy: -1066.987 where: short stacking energy: -447.646 Base-Backbone interact. energy: 0.941 local terms energy: -497.748329 where: bonds (distance) C4'-P energy: -84.197 bonds (distance) P-C4' energy: -94.225 flat angles C4'-P-C4' energy: -102.716 flat angles P-C4'-P energy: -74.104 tors. eta vs tors. theta energy: -142.506 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1754.010021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.010021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.210021 (E_RNA) where: Base-Base interactions energy: -1003.141 where: short stacking energy: -423.634 Base-Backbone interact. energy: 2.670 local terms energy: -472.739759 where: bonds (distance) C4'-P energy: -86.616 bonds (distance) P-C4' energy: -93.686 flat angles C4'-P-C4' energy: -91.739 flat angles P-C4'-P energy: -62.583 tors. eta vs tors. theta energy: -138.115 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1729.616815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.616815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.616815 (E_RNA) where: Base-Base interactions energy: -990.941 where: short stacking energy: -389.259 Base-Backbone interact. energy: -0.342 local terms energy: -450.334216 where: bonds (distance) C4'-P energy: -83.390 bonds (distance) P-C4' energy: -86.262 flat angles C4'-P-C4' energy: -99.137 flat angles P-C4'-P energy: -59.913 tors. eta vs tors. theta energy: -121.632 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1650.362587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.362587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.362587 (E_RNA) where: Base-Base interactions energy: -931.628 where: short stacking energy: -400.222 Base-Backbone interact. energy: -0.895 local terms energy: -456.839498 where: bonds (distance) C4'-P energy: -77.402 bonds (distance) P-C4' energy: -84.522 flat angles C4'-P-C4' energy: -95.639 flat angles P-C4'-P energy: -70.825 tors. eta vs tors. theta energy: -128.452 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1653.024793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.024793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.424793 (E_RNA) where: Base-Base interactions energy: -961.440 where: short stacking energy: -392.964 Base-Backbone interact. energy: 0.181 local terms energy: -436.165375 where: bonds (distance) C4'-P energy: -72.072 bonds (distance) P-C4' energy: -78.408 flat angles C4'-P-C4' energy: -95.833 flat angles P-C4'-P energy: -69.374 tors. eta vs tors. theta energy: -120.478 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1475.713793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.713793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.913793 (E_RNA) where: Base-Base interactions energy: -814.975 where: short stacking energy: -323.798 Base-Backbone interact. energy: 0.483 local terms energy: -389.421309 where: bonds (distance) C4'-P energy: -84.517 bonds (distance) P-C4' energy: -68.572 flat angles C4'-P-C4' energy: -84.149 flat angles P-C4'-P energy: -53.313 tors. eta vs tors. theta energy: -98.869 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1375.015907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.015907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.615907 (E_RNA) where: Base-Base interactions energy: -762.227 where: short stacking energy: -299.610 Base-Backbone interact. energy: -1.510 local terms energy: -344.879165 where: bonds (distance) C4'-P energy: -75.716 bonds (distance) P-C4' energy: -75.756 flat angles C4'-P-C4' energy: -73.329 flat angles P-C4'-P energy: -41.578 tors. eta vs tors. theta energy: -78.502 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1326.252550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.252550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.652550 (E_RNA) where: Base-Base interactions energy: -740.593 where: short stacking energy: -267.780 Base-Backbone interact. energy: 4.743 local terms energy: -334.802244 where: bonds (distance) C4'-P energy: -71.440 bonds (distance) P-C4' energy: -70.588 flat angles C4'-P-C4' energy: -77.157 flat angles P-C4'-P energy: -39.645 tors. eta vs tors. theta energy: -75.973 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1149.806408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.806408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.806408 (E_RNA) where: Base-Base interactions energy: -589.186 where: short stacking energy: -249.673 Base-Backbone interact. energy: -1.919 local terms energy: -342.702156 where: bonds (distance) C4'-P energy: -75.261 bonds (distance) P-C4' energy: -68.144 flat angles C4'-P-C4' energy: -84.490 flat angles P-C4'-P energy: -53.143 tors. eta vs tors. theta energy: -61.664 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -840.442490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.442490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.442490 (E_RNA) where: Base-Base interactions energy: -443.181 where: short stacking energy: -200.340 Base-Backbone interact. energy: 0.077 local terms energy: -253.339203 where: bonds (distance) C4'-P energy: -56.569 bonds (distance) P-C4' energy: -63.139 flat angles C4'-P-C4' energy: -63.006 flat angles P-C4'-P energy: -51.070 tors. eta vs tors. theta energy: -19.556 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1867.996695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.996695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.596695 (E_RNA) where: Base-Base interactions energy: -1074.581 where: short stacking energy: -462.473 Base-Backbone interact. energy: -2.313 local terms energy: -488.703266 where: bonds (distance) C4'-P energy: -100.466 bonds (distance) P-C4' energy: -71.345 flat angles C4'-P-C4' energy: -100.207 flat angles P-C4'-P energy: -74.480 tors. eta vs tors. theta energy: -142.206 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1791.960625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.960625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.160625 (E_RNA) where: Base-Base interactions energy: -1027.445 where: short stacking energy: -420.958 Base-Backbone interact. energy: 2.635 local terms energy: -486.350074 where: bonds (distance) C4'-P energy: -89.737 bonds (distance) P-C4' energy: -94.031 flat angles C4'-P-C4' energy: -94.666 flat angles P-C4'-P energy: -70.362 tors. eta vs tors. theta energy: -137.554 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1694.920263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.920263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.920263 (E_RNA) where: Base-Base interactions energy: -947.466 where: short stacking energy: -374.897 Base-Backbone interact. energy: -1.745 local terms energy: -457.709079 where: bonds (distance) C4'-P energy: -85.389 bonds (distance) P-C4' energy: -89.720 flat angles C4'-P-C4' energy: -91.108 flat angles P-C4'-P energy: -66.632 tors. eta vs tors. theta energy: -124.859 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1656.516315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.516315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.516315 (E_RNA) where: Base-Base interactions energy: -961.568 where: short stacking energy: -395.976 Base-Backbone interact. energy: 3.200 local terms energy: -437.148124 where: bonds (distance) C4'-P energy: -79.062 bonds (distance) P-C4' energy: -76.598 flat angles C4'-P-C4' energy: -89.155 flat angles P-C4'-P energy: -71.181 tors. eta vs tors. theta energy: -121.152 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1616.990998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.990998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.790998 (E_RNA) where: Base-Base interactions energy: -947.014 where: short stacking energy: -377.571 Base-Backbone interact. energy: -2.466 local terms energy: -417.311665 where: bonds (distance) C4'-P energy: -68.701 bonds (distance) P-C4' energy: -75.939 flat angles C4'-P-C4' energy: -83.810 flat angles P-C4'-P energy: -64.397 tors. eta vs tors. theta energy: -124.465 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1468.191897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.191897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.191897 (E_RNA) where: Base-Base interactions energy: -838.725 where: short stacking energy: -358.502 Base-Backbone interact. energy: 4.286 local terms energy: -399.753482 where: bonds (distance) C4'-P energy: -75.377 bonds (distance) P-C4' energy: -80.663 flat angles C4'-P-C4' energy: -84.478 flat angles P-C4'-P energy: -53.281 tors. eta vs tors. theta energy: -105.955 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1420.313780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.313780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.513780 (E_RNA) where: Base-Base interactions energy: -811.216 where: short stacking energy: -354.905 Base-Backbone interact. energy: -0.930 local terms energy: -345.367497 where: bonds (distance) C4'-P energy: -63.366 bonds (distance) P-C4' energy: -60.237 flat angles C4'-P-C4' energy: -80.869 flat angles P-C4'-P energy: -38.609 tors. eta vs tors. theta energy: -102.287 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1312.732603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.732603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.132603 (E_RNA) where: Base-Base interactions energy: -725.328 where: short stacking energy: -267.848 Base-Backbone interact. energy: 3.990 local terms energy: -344.794678 where: bonds (distance) C4'-P energy: -78.332 bonds (distance) P-C4' energy: -89.244 flat angles C4'-P-C4' energy: -54.050 flat angles P-C4'-P energy: -53.805 tors. eta vs tors. theta energy: -69.364 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1213.234661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.234661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.034661 (E_RNA) where: Base-Base interactions energy: -644.017 where: short stacking energy: -281.538 Base-Backbone interact. energy: 5.689 local terms energy: -342.706036 where: bonds (distance) C4'-P energy: -73.402 bonds (distance) P-C4' energy: -61.379 flat angles C4'-P-C4' energy: -81.050 flat angles P-C4'-P energy: -55.759 tors. eta vs tors. theta energy: -71.116 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -862.647592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.647592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.247592 (E_RNA) where: Base-Base interactions energy: -441.201 where: short stacking energy: -173.811 Base-Backbone interact. energy: -3.836 local terms energy: -277.211212 where: bonds (distance) C4'-P energy: -75.662 bonds (distance) P-C4' energy: -71.016 flat angles C4'-P-C4' energy: -70.733 flat angles P-C4'-P energy: -41.861 tors. eta vs tors. theta energy: -17.940 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1861.321410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.321410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.521410 (E_RNA) where: Base-Base interactions energy: -1084.010 where: short stacking energy: -460.682 Base-Backbone interact. energy: 8.379 local terms energy: -504.890557 where: bonds (distance) C4'-P energy: -84.133 bonds (distance) P-C4' energy: -101.700 flat angles C4'-P-C4' energy: -97.582 flat angles P-C4'-P energy: -71.170 tors. eta vs tors. theta energy: -150.306 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1788.069698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.069698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.069698 (E_RNA) where: Base-Base interactions energy: -1051.592 where: short stacking energy: -417.653 Base-Backbone interact. energy: 0.460 local terms energy: -457.938368 where: bonds (distance) C4'-P energy: -76.631 bonds (distance) P-C4' energy: -91.801 flat angles C4'-P-C4' energy: -97.695 flat angles P-C4'-P energy: -55.967 tors. eta vs tors. theta energy: -135.845 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1709.391726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.391726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.591726 (E_RNA) where: Base-Base interactions energy: -968.561 where: short stacking energy: -393.373 Base-Backbone interact. energy: -2.663 local terms energy: -457.368345 where: bonds (distance) C4'-P energy: -91.118 bonds (distance) P-C4' energy: -85.043 flat angles C4'-P-C4' energy: -99.939 flat angles P-C4'-P energy: -56.282 tors. eta vs tors. theta energy: -124.987 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1682.351885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.351885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.951885 (E_RNA) where: Base-Base interactions energy: -958.119 where: short stacking energy: -418.493 Base-Backbone interact. energy: -1.629 local terms energy: -474.203464 where: bonds (distance) C4'-P energy: -75.597 bonds (distance) P-C4' energy: -96.959 flat angles C4'-P-C4' energy: -91.848 flat angles P-C4'-P energy: -72.398 tors. eta vs tors. theta energy: -137.402 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1602.812299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.812299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.012299 (E_RNA) where: Base-Base interactions energy: -892.728 where: short stacking energy: -370.403 Base-Backbone interact. energy: 1.648 local terms energy: -439.932755 where: bonds (distance) C4'-P energy: -86.311 bonds (distance) P-C4' energy: -82.138 flat angles C4'-P-C4' energy: -103.688 flat angles P-C4'-P energy: -54.096 tors. eta vs tors. theta energy: -113.701 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1537.751094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.751094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.351094 (E_RNA) where: Base-Base interactions energy: -846.036 where: short stacking energy: -353.937 Base-Backbone interact. energy: 1.298 local terms energy: -408.612868 where: bonds (distance) C4'-P energy: -70.315 bonds (distance) P-C4' energy: -84.284 flat angles C4'-P-C4' energy: -84.270 flat angles P-C4'-P energy: -61.071 tors. eta vs tors. theta energy: -108.672 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1374.974325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.974325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.974325 (E_RNA) where: Base-Base interactions energy: -783.158 where: short stacking energy: -299.578 Base-Backbone interact. energy: -1.761 local terms energy: -365.055304 where: bonds (distance) C4'-P energy: -75.061 bonds (distance) P-C4' energy: -68.744 flat angles C4'-P-C4' energy: -81.496 flat angles P-C4'-P energy: -45.664 tors. eta vs tors. theta energy: -94.091 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1320.539701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.539701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.939701 (E_RNA) where: Base-Base interactions energy: -715.145 where: short stacking energy: -276.641 Base-Backbone interact. energy: -1.124 local terms energy: -348.671052 where: bonds (distance) C4'-P energy: -78.405 bonds (distance) P-C4' energy: -81.172 flat angles C4'-P-C4' energy: -61.454 flat angles P-C4'-P energy: -52.052 tors. eta vs tors. theta energy: -75.588 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1219.977960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.977960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.377960 (E_RNA) where: Base-Base interactions energy: -631.893 where: short stacking energy: -279.429 Base-Backbone interact. energy: 2.488 local terms energy: -361.972733 where: bonds (distance) C4'-P energy: -84.856 bonds (distance) P-C4' energy: -79.600 flat angles C4'-P-C4' energy: -60.522 flat angles P-C4'-P energy: -44.181 tors. eta vs tors. theta energy: -92.813 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -865.034944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.034944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.434944 (E_RNA) where: Base-Base interactions energy: -434.610 where: short stacking energy: -167.018 Base-Backbone interact. energy: -0.508 local terms energy: -282.317438 where: bonds (distance) C4'-P energy: -77.784 bonds (distance) P-C4' energy: -80.979 flat angles C4'-P-C4' energy: -62.918 flat angles P-C4'-P energy: -39.667 tors. eta vs tors. theta energy: -20.970 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1860.846225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.846225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.446225 (E_RNA) where: Base-Base interactions energy: -1077.592 where: short stacking energy: -472.852 Base-Backbone interact. energy: -0.947 local terms energy: -488.907158 where: bonds (distance) C4'-P energy: -89.204 bonds (distance) P-C4' energy: -88.685 flat angles C4'-P-C4' energy: -97.776 flat angles P-C4'-P energy: -66.824 tors. eta vs tors. theta energy: -146.419 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1808.003274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.003274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.603274 (E_RNA) where: Base-Base interactions energy: -1054.295 where: short stacking energy: -441.384 Base-Backbone interact. energy: -1.139 local terms energy: -468.168938 where: bonds (distance) C4'-P energy: -95.118 bonds (distance) P-C4' energy: -82.796 flat angles C4'-P-C4' energy: -99.888 flat angles P-C4'-P energy: -58.006 tors. eta vs tors. theta energy: -132.361 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1706.304968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.304968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.104968 (E_RNA) where: Base-Base interactions energy: -996.073 where: short stacking energy: -413.675 Base-Backbone interact. energy: -3.283 local terms energy: -447.749064 where: bonds (distance) C4'-P energy: -84.518 bonds (distance) P-C4' energy: -68.553 flat angles C4'-P-C4' energy: -101.654 flat angles P-C4'-P energy: -57.956 tors. eta vs tors. theta energy: -135.069 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1668.677456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.677456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.077456 (E_RNA) where: Base-Base interactions energy: -983.938 where: short stacking energy: -369.479 Base-Backbone interact. energy: -0.988 local terms energy: -410.151654 where: bonds (distance) C4'-P energy: -78.921 bonds (distance) P-C4' energy: -71.099 flat angles C4'-P-C4' energy: -77.255 flat angles P-C4'-P energy: -62.811 tors. eta vs tors. theta energy: -120.065 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1622.735650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.735650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.735650 (E_RNA) where: Base-Base interactions energy: -902.623 where: short stacking energy: -390.540 Base-Backbone interact. energy: -1.324 local terms energy: -439.788102 where: bonds (distance) C4'-P energy: -91.695 bonds (distance) P-C4' energy: -72.142 flat angles C4'-P-C4' energy: -85.727 flat angles P-C4'-P energy: -63.823 tors. eta vs tors. theta energy: -126.401 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1575.475860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.475860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.275860 (E_RNA) where: Base-Base interactions energy: -903.039 where: short stacking energy: -355.658 Base-Backbone interact. energy: 1.548 local terms energy: -423.784857 where: bonds (distance) C4'-P energy: -75.914 bonds (distance) P-C4' energy: -87.882 flat angles C4'-P-C4' energy: -87.213 flat angles P-C4'-P energy: -61.447 tors. eta vs tors. theta energy: -111.328 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1388.995111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.995111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.395111 (E_RNA) where: Base-Base interactions energy: -773.718 where: short stacking energy: -323.578 Base-Backbone interact. energy: 0.291 local terms energy: -368.967605 where: bonds (distance) C4'-P energy: -75.850 bonds (distance) P-C4' energy: -70.732 flat angles C4'-P-C4' energy: -77.009 flat angles P-C4'-P energy: -45.866 tors. eta vs tors. theta energy: -99.511 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1361.422276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.422276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.222276 (E_RNA) where: Base-Base interactions energy: -747.228 where: short stacking energy: -307.105 Base-Backbone interact. energy: -0.978 local terms energy: -345.016860 where: bonds (distance) C4'-P energy: -70.839 bonds (distance) P-C4' energy: -72.533 flat angles C4'-P-C4' energy: -78.221 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -82.989 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1224.015230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.015230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.215230 (E_RNA) where: Base-Base interactions energy: -638.892 where: short stacking energy: -271.910 Base-Backbone interact. energy: 2.960 local terms energy: -352.283110 where: bonds (distance) C4'-P energy: -80.271 bonds (distance) P-C4' energy: -66.700 flat angles C4'-P-C4' energy: -72.997 flat angles P-C4'-P energy: -56.921 tors. eta vs tors. theta energy: -75.395 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -841.857830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.857830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.057830 (E_RNA) where: Base-Base interactions energy: -424.819 where: short stacking energy: -177.458 Base-Backbone interact. energy: 3.293 local terms energy: -283.531220 where: bonds (distance) C4'-P energy: -80.630 bonds (distance) P-C4' energy: -78.575 flat angles C4'-P-C4' energy: -64.074 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -21.783 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1831.957605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.957605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.757605 (E_RNA) where: Base-Base interactions energy: -1053.685 where: short stacking energy: -436.922 Base-Backbone interact. energy: 1.360 local terms energy: -475.432910 where: bonds (distance) C4'-P energy: -80.543 bonds (distance) P-C4' energy: -86.066 flat angles C4'-P-C4' energy: -102.278 flat angles P-C4'-P energy: -69.592 tors. eta vs tors. theta energy: -136.954 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1802.219817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.219817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.019817 (E_RNA) where: Base-Base interactions energy: -1048.785 where: short stacking energy: -431.915 Base-Backbone interact. energy: -3.248 local terms energy: -472.986267 where: bonds (distance) C4'-P energy: -94.623 bonds (distance) P-C4' energy: -86.924 flat angles C4'-P-C4' energy: -99.496 flat angles P-C4'-P energy: -57.317 tors. eta vs tors. theta energy: -134.627 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1688.012777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.012777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.212777 (E_RNA) where: Base-Base interactions energy: -979.107 where: short stacking energy: -423.590 Base-Backbone interact. energy: -1.460 local terms energy: -444.645099 where: bonds (distance) C4'-P energy: -88.161 bonds (distance) P-C4' energy: -81.763 flat angles C4'-P-C4' energy: -84.472 flat angles P-C4'-P energy: -56.103 tors. eta vs tors. theta energy: -134.145 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1652.158497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.158497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.558497 (E_RNA) where: Base-Base interactions energy: -963.661 where: short stacking energy: -406.285 Base-Backbone interact. energy: 3.117 local terms energy: -418.014227 where: bonds (distance) C4'-P energy: -80.378 bonds (distance) P-C4' energy: -76.716 flat angles C4'-P-C4' energy: -87.427 flat angles P-C4'-P energy: -54.273 tors. eta vs tors. theta energy: -119.220 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1637.207357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.207357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.607357 (E_RNA) where: Base-Base interactions energy: -906.224 where: short stacking energy: -394.732 Base-Backbone interact. energy: -0.298 local terms energy: -466.085473 where: bonds (distance) C4'-P energy: -87.393 bonds (distance) P-C4' energy: -84.887 flat angles C4'-P-C4' energy: -91.788 flat angles P-C4'-P energy: -69.454 tors. eta vs tors. theta energy: -132.564 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1560.355075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.355075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.155075 (E_RNA) where: Base-Base interactions energy: -905.393 where: short stacking energy: -365.125 Base-Backbone interact. energy: 1.434 local terms energy: -406.195947 where: bonds (distance) C4'-P energy: -84.326 bonds (distance) P-C4' energy: -73.152 flat angles C4'-P-C4' energy: -79.574 flat angles P-C4'-P energy: -58.297 tors. eta vs tors. theta energy: -110.847 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1385.275101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.275101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.275101 (E_RNA) where: Base-Base interactions energy: -776.581 where: short stacking energy: -317.394 Base-Backbone interact. energy: 1.454 local terms energy: -367.148218 where: bonds (distance) C4'-P energy: -71.291 bonds (distance) P-C4' energy: -74.898 flat angles C4'-P-C4' energy: -85.166 flat angles P-C4'-P energy: -40.727 tors. eta vs tors. theta energy: -95.066 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1369.212682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.212682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.212682 (E_RNA) where: Base-Base interactions energy: -763.255 where: short stacking energy: -304.249 Base-Backbone interact. energy: -1.166 local terms energy: -352.791628 where: bonds (distance) C4'-P energy: -56.733 bonds (distance) P-C4' energy: -76.963 flat angles C4'-P-C4' energy: -80.713 flat angles P-C4'-P energy: -47.922 tors. eta vs tors. theta energy: -90.461 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1222.771949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.771949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.371949 (E_RNA) where: Base-Base interactions energy: -654.985 where: short stacking energy: -285.436 Base-Backbone interact. energy: -0.644 local terms energy: -336.743514 where: bonds (distance) C4'-P energy: -68.329 bonds (distance) P-C4' energy: -68.647 flat angles C4'-P-C4' energy: -79.702 flat angles P-C4'-P energy: -43.147 tors. eta vs tors. theta energy: -76.919 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -793.939243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.939243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.339243 (E_RNA) where: Base-Base interactions energy: -392.606 where: short stacking energy: -171.265 Base-Backbone interact. energy: 2.411 local terms energy: -283.144450 where: bonds (distance) C4'-P energy: -82.619 bonds (distance) P-C4' energy: -65.323 flat angles C4'-P-C4' energy: -78.091 flat angles P-C4'-P energy: -39.977 tors. eta vs tors. theta energy: -17.135 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1837.764728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.764728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.364728 (E_RNA) where: Base-Base interactions energy: -1051.332 where: short stacking energy: -442.456 Base-Backbone interact. energy: 2.941 local terms energy: -486.973675 where: bonds (distance) C4'-P energy: -96.978 bonds (distance) P-C4' energy: -88.011 flat angles C4'-P-C4' energy: -100.435 flat angles P-C4'-P energy: -73.248 tors. eta vs tors. theta energy: -128.302 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1800.621964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.621964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.021964 (E_RNA) where: Base-Base interactions energy: -1030.785 where: short stacking energy: -416.167 Base-Backbone interact. energy: -0.369 local terms energy: -468.867969 where: bonds (distance) C4'-P energy: -82.966 bonds (distance) P-C4' energy: -92.580 flat angles C4'-P-C4' energy: -89.067 flat angles P-C4'-P energy: -66.342 tors. eta vs tors. theta energy: -137.913 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1704.372892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.372892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.972892 (E_RNA) where: Base-Base interactions energy: -994.498 where: short stacking energy: -428.140 Base-Backbone interact. energy: -0.088 local terms energy: -452.386146 where: bonds (distance) C4'-P energy: -67.892 bonds (distance) P-C4' energy: -83.384 flat angles C4'-P-C4' energy: -97.768 flat angles P-C4'-P energy: -65.624 tors. eta vs tors. theta energy: -137.717 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1665.270367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.270367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.870367 (E_RNA) where: Base-Base interactions energy: -970.343 where: short stacking energy: -391.433 Base-Backbone interact. energy: -0.892 local terms energy: -427.635536 where: bonds (distance) C4'-P energy: -84.417 bonds (distance) P-C4' energy: -73.335 flat angles C4'-P-C4' energy: -87.080 flat angles P-C4'-P energy: -69.848 tors. eta vs tors. theta energy: -112.955 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1638.890047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.890047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.490047 (E_RNA) where: Base-Base interactions energy: -920.146 where: short stacking energy: -386.993 Base-Backbone interact. energy: 1.291 local terms energy: -435.635451 where: bonds (distance) C4'-P energy: -77.538 bonds (distance) P-C4' energy: -69.855 flat angles C4'-P-C4' energy: -94.321 flat angles P-C4'-P energy: -66.517 tors. eta vs tors. theta energy: -127.404 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1576.529385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.529385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.329385 (E_RNA) where: Base-Base interactions energy: -911.639 where: short stacking energy: -362.526 Base-Backbone interact. energy: -1.683 local terms energy: -440.007434 where: bonds (distance) C4'-P energy: -78.875 bonds (distance) P-C4' energy: -87.714 flat angles C4'-P-C4' energy: -94.270 flat angles P-C4'-P energy: -58.359 tors. eta vs tors. theta energy: -120.790 Dist. restrs. and SS energy: -223.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1379.907671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.907671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.507671 (E_RNA) where: Base-Base interactions energy: -759.064 where: short stacking energy: -278.071 Base-Backbone interact. energy: -1.065 local terms energy: -371.379128 where: bonds (distance) C4'-P energy: -61.237 bonds (distance) P-C4' energy: -84.476 flat angles C4'-P-C4' energy: -89.718 flat angles P-C4'-P energy: -52.247 tors. eta vs tors. theta energy: -83.701 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1307.534816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.534816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.534816 (E_RNA) where: Base-Base interactions energy: -707.315 where: short stacking energy: -268.273 Base-Backbone interact. energy: -1.273 local terms energy: -382.946968 where: bonds (distance) C4'-P energy: -86.816 bonds (distance) P-C4' energy: -86.630 flat angles C4'-P-C4' energy: -77.412 flat angles P-C4'-P energy: -47.586 tors. eta vs tors. theta energy: -84.502 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1212.905487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.905487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.705487 (E_RNA) where: Base-Base interactions energy: -649.953 where: short stacking energy: -290.528 Base-Backbone interact. energy: -0.617 local terms energy: -348.135280 where: bonds (distance) C4'-P energy: -71.527 bonds (distance) P-C4' energy: -55.978 flat angles C4'-P-C4' energy: -84.918 flat angles P-C4'-P energy: -54.350 tors. eta vs tors. theta energy: -81.362 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -797.397689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.397689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.197689 (E_RNA) where: Base-Base interactions energy: -396.229 where: short stacking energy: -165.183 Base-Backbone interact. energy: -0.654 local terms energy: -276.315287 where: bonds (distance) C4'-P energy: -85.686 bonds (distance) P-C4' energy: -76.561 flat angles C4'-P-C4' energy: -61.031 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -18.911 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1836.942631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.942631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.742631 (E_RNA) where: Base-Base interactions energy: -1039.298 where: short stacking energy: -425.962 Base-Backbone interact. energy: -0.588 local terms energy: -501.856506 where: bonds (distance) C4'-P energy: -87.438 bonds (distance) P-C4' energy: -96.005 flat angles C4'-P-C4' energy: -106.854 flat angles P-C4'-P energy: -69.009 tors. eta vs tors. theta energy: -142.552 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1766.726869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.726869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.726869 (E_RNA) where: Base-Base interactions energy: -1006.615 where: short stacking energy: -407.653 Base-Backbone interact. energy: -1.520 local terms energy: -470.591897 where: bonds (distance) C4'-P energy: -79.957 bonds (distance) P-C4' energy: -81.418 flat angles C4'-P-C4' energy: -93.888 flat angles P-C4'-P energy: -77.014 tors. eta vs tors. theta energy: -138.316 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1689.695243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.695243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.895243 (E_RNA) where: Base-Base interactions energy: -961.328 where: short stacking energy: -423.298 Base-Backbone interact. energy: -3.604 local terms energy: -479.962942 where: bonds (distance) C4'-P energy: -90.674 bonds (distance) P-C4' energy: -83.078 flat angles C4'-P-C4' energy: -98.669 flat angles P-C4'-P energy: -66.626 tors. eta vs tors. theta energy: -140.917 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1700.777344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.777344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.377344 (E_RNA) where: Base-Base interactions energy: -983.547 where: short stacking energy: -417.649 Base-Backbone interact. energy: 0.768 local terms energy: -433.598557 where: bonds (distance) C4'-P energy: -69.591 bonds (distance) P-C4' energy: -83.038 flat angles C4'-P-C4' energy: -84.679 flat angles P-C4'-P energy: -59.444 tors. eta vs tors. theta energy: -136.847 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1629.935806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.935806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.935806 (E_RNA) where: Base-Base interactions energy: -940.488 where: short stacking energy: -391.908 Base-Backbone interact. energy: 1.076 local terms energy: -411.524442 where: bonds (distance) C4'-P energy: -69.948 bonds (distance) P-C4' energy: -78.517 flat angles C4'-P-C4' energy: -89.037 flat angles P-C4'-P energy: -55.751 tors. eta vs tors. theta energy: -118.273 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1585.567408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.567408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.367408 (E_RNA) where: Base-Base interactions energy: -892.067 where: short stacking energy: -336.759 Base-Backbone interact. energy: 1.924 local terms energy: -445.224974 where: bonds (distance) C4'-P energy: -80.956 bonds (distance) P-C4' energy: -86.278 flat angles C4'-P-C4' energy: -96.826 flat angles P-C4'-P energy: -63.520 tors. eta vs tors. theta energy: -117.645 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1386.792408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.792408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.192408 (E_RNA) where: Base-Base interactions energy: -768.149 where: short stacking energy: -306.099 Base-Backbone interact. energy: -2.690 local terms energy: -360.353601 where: bonds (distance) C4'-P energy: -75.441 bonds (distance) P-C4' energy: -66.947 flat angles C4'-P-C4' energy: -77.733 flat angles P-C4'-P energy: -55.238 tors. eta vs tors. theta energy: -84.995 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1344.783279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.783279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.383279 (E_RNA) where: Base-Base interactions energy: -768.750 where: short stacking energy: -308.625 Base-Backbone interact. energy: 7.476 local terms energy: -362.109153 where: bonds (distance) C4'-P energy: -66.839 bonds (distance) P-C4' energy: -80.650 flat angles C4'-P-C4' energy: -79.447 flat angles P-C4'-P energy: -41.847 tors. eta vs tors. theta energy: -93.326 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1224.330197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.330197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.730197 (E_RNA) where: Base-Base interactions energy: -652.770 where: short stacking energy: -266.745 Base-Backbone interact. energy: -0.242 local terms energy: -360.718920 where: bonds (distance) C4'-P energy: -85.936 bonds (distance) P-C4' energy: -80.286 flat angles C4'-P-C4' energy: -76.896 flat angles P-C4'-P energy: -35.775 tors. eta vs tors. theta energy: -81.826 Dist. restrs. and SS energy: -210.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -844.855587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.855587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.455587 (E_RNA) where: Base-Base interactions energy: -424.952 where: short stacking energy: -164.426 Base-Backbone interact. energy: 2.533 local terms energy: -282.037079 where: bonds (distance) C4'-P energy: -79.416 bonds (distance) P-C4' energy: -70.048 flat angles C4'-P-C4' energy: -74.940 flat angles P-C4'-P energy: -49.489 tors. eta vs tors. theta energy: -8.144 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1868.794097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.794097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.394097 (E_RNA) where: Base-Base interactions energy: -1069.809 where: short stacking energy: -443.045 Base-Backbone interact. energy: -2.778 local terms energy: -484.807243 where: bonds (distance) C4'-P energy: -84.425 bonds (distance) P-C4' energy: -86.122 flat angles C4'-P-C4' energy: -102.230 flat angles P-C4'-P energy: -75.891 tors. eta vs tors. theta energy: -136.139 Dist. restrs. and SS energy: -311.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1787.074456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.074456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.474456 (E_RNA) where: Base-Base interactions energy: -1022.266 where: short stacking energy: -403.458 Base-Backbone interact. energy: 3.707 local terms energy: -485.915993 where: bonds (distance) C4'-P energy: -95.106 bonds (distance) P-C4' energy: -88.346 flat angles C4'-P-C4' energy: -93.997 flat angles P-C4'-P energy: -73.477 tors. eta vs tors. theta energy: -134.990 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1718.700960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.700960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.900960 (E_RNA) where: Base-Base interactions energy: -1012.688 where: short stacking energy: -437.786 Base-Backbone interact. energy: -0.629 local terms energy: -460.583434 where: bonds (distance) C4'-P energy: -79.737 bonds (distance) P-C4' energy: -79.107 flat angles C4'-P-C4' energy: -91.860 flat angles P-C4'-P energy: -67.269 tors. eta vs tors. theta energy: -142.610 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1669.596651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.596651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.996651 (E_RNA) where: Base-Base interactions energy: -932.717 where: short stacking energy: -399.476 Base-Backbone interact. energy: -0.312 local terms energy: -444.967778 where: bonds (distance) C4'-P energy: -78.581 bonds (distance) P-C4' energy: -87.017 flat angles C4'-P-C4' energy: -88.859 flat angles P-C4'-P energy: -58.479 tors. eta vs tors. theta energy: -132.031 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1639.848168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.848168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.848168 (E_RNA) where: Base-Base interactions energy: -936.131 where: short stacking energy: -397.233 Base-Backbone interact. energy: -1.921 local terms energy: -431.796238 where: bonds (distance) C4'-P energy: -73.647 bonds (distance) P-C4' energy: -80.139 flat angles C4'-P-C4' energy: -90.166 flat angles P-C4'-P energy: -61.843 tors. eta vs tors. theta energy: -126.001 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1583.863874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.863874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.863874 (E_RNA) where: Base-Base interactions energy: -892.813 where: short stacking energy: -374.382 Base-Backbone interact. energy: 1.506 local terms energy: -422.557540 where: bonds (distance) C4'-P energy: -66.898 bonds (distance) P-C4' energy: -85.113 flat angles C4'-P-C4' energy: -85.514 flat angles P-C4'-P energy: -58.712 tors. eta vs tors. theta energy: -126.320 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1409.700035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.700035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.300035 (E_RNA) where: Base-Base interactions energy: -783.105 where: short stacking energy: -318.605 Base-Backbone interact. energy: -0.892 local terms energy: -377.303099 where: bonds (distance) C4'-P energy: -61.798 bonds (distance) P-C4' energy: -77.867 flat angles C4'-P-C4' energy: -86.469 flat angles P-C4'-P energy: -48.529 tors. eta vs tors. theta energy: -102.640 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1303.861640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.861640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.661640 (E_RNA) where: Base-Base interactions energy: -710.180 where: short stacking energy: -273.754 Base-Backbone interact. energy: -0.803 local terms energy: -342.678283 where: bonds (distance) C4'-P energy: -66.663 bonds (distance) P-C4' energy: -82.910 flat angles C4'-P-C4' energy: -77.080 flat angles P-C4'-P energy: -48.421 tors. eta vs tors. theta energy: -67.605 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1267.078918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.078918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.278918 (E_RNA) where: Base-Base interactions energy: -693.346 where: short stacking energy: -285.310 Base-Backbone interact. energy: 1.095 local terms energy: -348.028103 where: bonds (distance) C4'-P energy: -72.165 bonds (distance) P-C4' energy: -74.331 flat angles C4'-P-C4' energy: -82.180 flat angles P-C4'-P energy: -42.696 tors. eta vs tors. theta energy: -76.657 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -909.149968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.149968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.749968 (E_RNA) where: Base-Base interactions energy: -494.947 where: short stacking energy: -204.966 Base-Backbone interact. energy: 7.965 local terms energy: -281.767667 where: bonds (distance) C4'-P energy: -66.102 bonds (distance) P-C4' energy: -64.862 flat angles C4'-P-C4' energy: -70.916 flat angles P-C4'-P energy: -50.152 tors. eta vs tors. theta energy: -29.735 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1858.070473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.070473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.470473 (E_RNA) where: Base-Base interactions energy: -1071.163 where: short stacking energy: -427.694 Base-Backbone interact. energy: -0.653 local terms energy: -485.654315 where: bonds (distance) C4'-P energy: -93.459 bonds (distance) P-C4' energy: -83.054 flat angles C4'-P-C4' energy: -100.349 flat angles P-C4'-P energy: -67.149 tors. eta vs tors. theta energy: -141.644 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1757.828612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.828612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.028612 (E_RNA) where: Base-Base interactions energy: -1010.110 where: short stacking energy: -397.164 Base-Backbone interact. energy: -1.701 local terms energy: -456.217694 where: bonds (distance) C4'-P energy: -91.045 bonds (distance) P-C4' energy: -91.705 flat angles C4'-P-C4' energy: -97.434 flat angles P-C4'-P energy: -50.489 tors. eta vs tors. theta energy: -125.545 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1727.168367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.168367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.968367 (E_RNA) where: Base-Base interactions energy: -1003.543 where: short stacking energy: -441.164 Base-Backbone interact. energy: 3.755 local terms energy: -477.179894 where: bonds (distance) C4'-P energy: -84.322 bonds (distance) P-C4' energy: -85.043 flat angles C4'-P-C4' energy: -102.859 flat angles P-C4'-P energy: -62.909 tors. eta vs tors. theta energy: -142.047 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1661.970657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.970657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.770657 (E_RNA) where: Base-Base interactions energy: -953.710 where: short stacking energy: -379.306 Base-Backbone interact. energy: -2.189 local terms energy: -419.871995 where: bonds (distance) C4'-P energy: -72.897 bonds (distance) P-C4' energy: -68.226 flat angles C4'-P-C4' energy: -98.823 flat angles P-C4'-P energy: -57.588 tors. eta vs tors. theta energy: -122.339 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1606.818776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.818776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.418776 (E_RNA) where: Base-Base interactions energy: -909.082 where: short stacking energy: -361.226 Base-Backbone interact. energy: -0.790 local terms energy: -439.547533 where: bonds (distance) C4'-P energy: -81.418 bonds (distance) P-C4' energy: -86.213 flat angles C4'-P-C4' energy: -81.663 flat angles P-C4'-P energy: -64.421 tors. eta vs tors. theta energy: -125.833 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1566.852904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.852904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.652904 (E_RNA) where: Base-Base interactions energy: -870.943 where: short stacking energy: -343.881 Base-Backbone interact. energy: 1.128 local terms energy: -410.837614 where: bonds (distance) C4'-P energy: -82.386 bonds (distance) P-C4' energy: -77.708 flat angles C4'-P-C4' energy: -86.989 flat angles P-C4'-P energy: -57.644 tors. eta vs tors. theta energy: -106.111 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1380.366255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.366255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.166255 (E_RNA) where: Base-Base interactions energy: -790.674 where: short stacking energy: -335.476 Base-Backbone interact. energy: 1.094 local terms energy: -367.586655 where: bonds (distance) C4'-P energy: -68.511 bonds (distance) P-C4' energy: -73.418 flat angles C4'-P-C4' energy: -76.236 flat angles P-C4'-P energy: -50.408 tors. eta vs tors. theta energy: -99.013 Dist. restrs. and SS energy: -223.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1355.476195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.476195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.676195 (E_RNA) where: Base-Base interactions energy: -765.585 where: short stacking energy: -285.237 Base-Backbone interact. energy: 0.984 local terms energy: -355.075205 where: bonds (distance) C4'-P energy: -65.878 bonds (distance) P-C4' energy: -72.505 flat angles C4'-P-C4' energy: -88.508 flat angles P-C4'-P energy: -41.235 tors. eta vs tors. theta energy: -86.950 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1276.668098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.668098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.068098 (E_RNA) where: Base-Base interactions energy: -694.721 where: short stacking energy: -299.469 Base-Backbone interact. energy: -0.518 local terms energy: -352.828980 where: bonds (distance) C4'-P energy: -68.872 bonds (distance) P-C4' energy: -63.255 flat angles C4'-P-C4' energy: -73.020 flat angles P-C4'-P energy: -49.671 tors. eta vs tors. theta energy: -98.011 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -883.402124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.402124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.202124 (E_RNA) where: Base-Base interactions energy: -460.722 where: short stacking energy: -193.350 Base-Backbone interact. energy: 4.635 local terms energy: -285.115068 where: bonds (distance) C4'-P energy: -73.312 bonds (distance) P-C4' energy: -74.301 flat angles C4'-P-C4' energy: -66.534 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1866.377414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.377414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.177414 (E_RNA) where: Base-Base interactions energy: -1078.946 where: short stacking energy: -460.738 Base-Backbone interact. energy: -2.811 local terms energy: -498.420615 where: bonds (distance) C4'-P energy: -90.623 bonds (distance) P-C4' energy: -92.794 flat angles C4'-P-C4' energy: -98.996 flat angles P-C4'-P energy: -77.703 tors. eta vs tors. theta energy: -138.305 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1785.413395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.413395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.213395 (E_RNA) where: Base-Base interactions energy: -1039.309 where: short stacking energy: -412.682 Base-Backbone interact. energy: 2.350 local terms energy: -471.253657 where: bonds (distance) C4'-P energy: -89.463 bonds (distance) P-C4' energy: -85.086 flat angles C4'-P-C4' energy: -99.380 flat angles P-C4'-P energy: -64.369 tors. eta vs tors. theta energy: -132.955 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1724.188882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.188882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.188882 (E_RNA) where: Base-Base interactions energy: -1007.421 where: short stacking energy: -426.965 Base-Backbone interact. energy: -2.053 local terms energy: -462.715216 where: bonds (distance) C4'-P energy: -84.972 bonds (distance) P-C4' energy: -84.035 flat angles C4'-P-C4' energy: -91.681 flat angles P-C4'-P energy: -69.396 tors. eta vs tors. theta energy: -132.632 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1716.476894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.476894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.676894 (E_RNA) where: Base-Base interactions energy: -1008.601 where: short stacking energy: -387.585 Base-Backbone interact. energy: 0.235 local terms energy: -436.310866 where: bonds (distance) C4'-P energy: -92.561 bonds (distance) P-C4' energy: -69.432 flat angles C4'-P-C4' energy: -94.974 flat angles P-C4'-P energy: -52.334 tors. eta vs tors. theta energy: -127.009 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1617.933991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.933991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.133991 (E_RNA) where: Base-Base interactions energy: -945.204 where: short stacking energy: -376.955 Base-Backbone interact. energy: -0.693 local terms energy: -409.236977 where: bonds (distance) C4'-P energy: -65.217 bonds (distance) P-C4' energy: -84.373 flat angles C4'-P-C4' energy: -77.720 flat angles P-C4'-P energy: -60.992 tors. eta vs tors. theta energy: -120.934 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1574.335255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.335255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.135255 (E_RNA) where: Base-Base interactions energy: -915.448 where: short stacking energy: -360.699 Base-Backbone interact. energy: -1.897 local terms energy: -397.790276 where: bonds (distance) C4'-P energy: -64.807 bonds (distance) P-C4' energy: -81.595 flat angles C4'-P-C4' energy: -72.149 flat angles P-C4'-P energy: -53.382 tors. eta vs tors. theta energy: -125.858 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1384.779391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.779391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.979391 (E_RNA) where: Base-Base interactions energy: -782.056 where: short stacking energy: -310.316 Base-Backbone interact. energy: -1.981 local terms energy: -346.942225 where: bonds (distance) C4'-P energy: -84.903 bonds (distance) P-C4' energy: -73.796 flat angles C4'-P-C4' energy: -55.557 flat angles P-C4'-P energy: -51.755 tors. eta vs tors. theta energy: -80.931 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1328.639988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.639988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.039988 (E_RNA) where: Base-Base interactions energy: -753.729 where: short stacking energy: -305.567 Base-Backbone interact. energy: 6.382 local terms energy: -370.692922 where: bonds (distance) C4'-P energy: -75.369 bonds (distance) P-C4' energy: -54.990 flat angles C4'-P-C4' energy: -80.665 flat angles P-C4'-P energy: -68.952 tors. eta vs tors. theta energy: -90.717 Dist. restrs. and SS energy: -210.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1265.776249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.776249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.176249 (E_RNA) where: Base-Base interactions energy: -683.120 where: short stacking energy: -293.513 Base-Backbone interact. energy: 4.501 local terms energy: -358.557687 where: bonds (distance) C4'-P energy: -69.729 bonds (distance) P-C4' energy: -76.997 flat angles C4'-P-C4' energy: -75.670 flat angles P-C4'-P energy: -42.258 tors. eta vs tors. theta energy: -93.903 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -883.271917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.271917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.071917 (E_RNA) where: Base-Base interactions energy: -447.043 where: short stacking energy: -190.599 Base-Backbone interact. energy: 0.387 local terms energy: -294.415686 where: bonds (distance) C4'-P energy: -73.313 bonds (distance) P-C4' energy: -81.627 flat angles C4'-P-C4' energy: -73.276 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -35.114 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1880.964675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.964675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.964675 (E_RNA) where: Base-Base interactions energy: -1091.397 where: short stacking energy: -448.114 Base-Backbone interact. energy: -0.280 local terms energy: -492.287817 where: bonds (distance) C4'-P energy: -98.426 bonds (distance) P-C4' energy: -97.242 flat angles C4'-P-C4' energy: -96.429 flat angles P-C4'-P energy: -58.381 tors. eta vs tors. theta energy: -141.810 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1798.940457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.940457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.140457 (E_RNA) where: Base-Base interactions energy: -1027.014 where: short stacking energy: -436.207 Base-Backbone interact. energy: -1.255 local terms energy: -471.870832 where: bonds (distance) C4'-P energy: -79.625 bonds (distance) P-C4' energy: -92.084 flat angles C4'-P-C4' energy: -97.117 flat angles P-C4'-P energy: -66.533 tors. eta vs tors. theta energy: -136.512 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1713.368916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.368916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.168916 (E_RNA) where: Base-Base interactions energy: -979.205 where: short stacking energy: -408.808 Base-Backbone interact. energy: -2.077 local terms energy: -463.887337 where: bonds (distance) C4'-P energy: -72.491 bonds (distance) P-C4' energy: -89.251 flat angles C4'-P-C4' energy: -95.553 flat angles P-C4'-P energy: -69.071 tors. eta vs tors. theta energy: -137.521 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1707.079074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.079074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.279074 (E_RNA) where: Base-Base interactions energy: -989.468 where: short stacking energy: -403.557 Base-Backbone interact. energy: -1.871 local terms energy: -434.940825 where: bonds (distance) C4'-P energy: -69.603 bonds (distance) P-C4' energy: -85.091 flat angles C4'-P-C4' energy: -88.475 flat angles P-C4'-P energy: -62.521 tors. eta vs tors. theta energy: -129.250 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1633.908165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.908165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.308165 (E_RNA) where: Base-Base interactions energy: -954.195 where: short stacking energy: -380.033 Base-Backbone interact. energy: -2.099 local terms energy: -413.014461 where: bonds (distance) C4'-P energy: -62.474 bonds (distance) P-C4' energy: -88.389 flat angles C4'-P-C4' energy: -85.177 flat angles P-C4'-P energy: -56.757 tors. eta vs tors. theta energy: -120.218 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1556.778630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.778630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.378630 (E_RNA) where: Base-Base interactions energy: -888.210 where: short stacking energy: -348.894 Base-Backbone interact. energy: 3.403 local terms energy: -396.571423 where: bonds (distance) C4'-P energy: -60.191 bonds (distance) P-C4' energy: -92.562 flat angles C4'-P-C4' energy: -82.556 flat angles P-C4'-P energy: -52.203 tors. eta vs tors. theta energy: -109.060 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1375.676396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.676396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.076396 (E_RNA) where: Base-Base interactions energy: -766.698 where: short stacking energy: -292.008 Base-Backbone interact. energy: -0.657 local terms energy: -352.721543 where: bonds (distance) C4'-P energy: -66.243 bonds (distance) P-C4' energy: -78.764 flat angles C4'-P-C4' energy: -74.937 flat angles P-C4'-P energy: -55.073 tors. eta vs tors. theta energy: -77.705 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1302.299791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.299791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.899791 (E_RNA) where: Base-Base interactions energy: -729.446 where: short stacking energy: -279.016 Base-Backbone interact. energy: -1.207 local terms energy: -350.246575 where: bonds (distance) C4'-P energy: -80.102 bonds (distance) P-C4' energy: -68.093 flat angles C4'-P-C4' energy: -71.556 flat angles P-C4'-P energy: -46.776 tors. eta vs tors. theta energy: -83.719 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1236.220496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.220496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.820496 (E_RNA) where: Base-Base interactions energy: -649.879 where: short stacking energy: -282.920 Base-Backbone interact. energy: 0.819 local terms energy: -356.759925 where: bonds (distance) C4'-P energy: -71.918 bonds (distance) P-C4' energy: -65.623 flat angles C4'-P-C4' energy: -81.750 flat angles P-C4'-P energy: -52.604 tors. eta vs tors. theta energy: -84.865 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -908.731715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.731715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.531715 (E_RNA) where: Base-Base interactions energy: -479.618 where: short stacking energy: -212.282 Base-Backbone interact. energy: -0.551 local terms energy: -286.362968 where: bonds (distance) C4'-P energy: -71.862 bonds (distance) P-C4' energy: -62.687 flat angles C4'-P-C4' energy: -75.566 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -45.997 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1858.902448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.902448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.902448 (E_RNA) where: Base-Base interactions energy: -1082.173 where: short stacking energy: -436.723 Base-Backbone interact. energy: -2.053 local terms energy: -486.676607 where: bonds (distance) C4'-P energy: -80.029 bonds (distance) P-C4' energy: -79.802 flat angles C4'-P-C4' energy: -112.352 flat angles P-C4'-P energy: -73.025 tors. eta vs tors. theta energy: -141.469 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1804.796515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.796515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.196515 (E_RNA) where: Base-Base interactions energy: -1038.713 where: short stacking energy: -405.311 Base-Backbone interact. energy: -2.153 local terms energy: -472.331231 where: bonds (distance) C4'-P energy: -77.135 bonds (distance) P-C4' energy: -86.716 flat angles C4'-P-C4' energy: -94.995 flat angles P-C4'-P energy: -74.259 tors. eta vs tors. theta energy: -139.226 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1716.964067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.964067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.764067 (E_RNA) where: Base-Base interactions energy: -988.930 where: short stacking energy: -413.240 Base-Backbone interact. energy: -1.296 local terms energy: -476.538398 where: bonds (distance) C4'-P energy: -80.574 bonds (distance) P-C4' energy: -99.909 flat angles C4'-P-C4' energy: -97.627 flat angles P-C4'-P energy: -64.807 tors. eta vs tors. theta energy: -133.621 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1724.116768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.116768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.916768 (E_RNA) where: Base-Base interactions energy: -981.811 where: short stacking energy: -394.695 Base-Backbone interact. energy: -1.696 local terms energy: -463.410282 where: bonds (distance) C4'-P energy: -89.948 bonds (distance) P-C4' energy: -87.033 flat angles C4'-P-C4' energy: -92.361 flat angles P-C4'-P energy: -62.244 tors. eta vs tors. theta energy: -131.825 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1598.645861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.645861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.845861 (E_RNA) where: Base-Base interactions energy: -935.614 where: short stacking energy: -380.946 Base-Backbone interact. energy: 6.523 local terms energy: -424.754869 where: bonds (distance) C4'-P energy: -77.144 bonds (distance) P-C4' energy: -88.780 flat angles C4'-P-C4' energy: -91.822 flat angles P-C4'-P energy: -54.291 tors. eta vs tors. theta energy: -112.718 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1575.572601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.572601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.972601 (E_RNA) where: Base-Base interactions energy: -873.029 where: short stacking energy: -359.376 Base-Backbone interact. energy: 0.757 local terms energy: -429.700178 where: bonds (distance) C4'-P energy: -77.653 bonds (distance) P-C4' energy: -86.475 flat angles C4'-P-C4' energy: -88.920 flat angles P-C4'-P energy: -69.196 tors. eta vs tors. theta energy: -107.456 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1393.719392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.719392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.919392 (E_RNA) where: Base-Base interactions energy: -816.782 where: short stacking energy: -303.491 Base-Backbone interact. energy: -4.127 local terms energy: -337.010408 where: bonds (distance) C4'-P energy: -66.712 bonds (distance) P-C4' energy: -55.444 flat angles C4'-P-C4' energy: -85.069 flat angles P-C4'-P energy: -43.939 tors. eta vs tors. theta energy: -85.846 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1338.310322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.310322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.510322 (E_RNA) where: Base-Base interactions energy: -737.452 where: short stacking energy: -281.430 Base-Backbone interact. energy: 0.068 local terms energy: -392.125814 where: bonds (distance) C4'-P energy: -79.931 bonds (distance) P-C4' energy: -86.758 flat angles C4'-P-C4' energy: -90.372 flat angles P-C4'-P energy: -44.909 tors. eta vs tors. theta energy: -90.157 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1277.395294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.395294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.995294 (E_RNA) where: Base-Base interactions energy: -696.259 where: short stacking energy: -291.649 Base-Backbone interact. energy: -2.026 local terms energy: -357.709896 where: bonds (distance) C4'-P energy: -70.014 bonds (distance) P-C4' energy: -77.002 flat angles C4'-P-C4' energy: -81.003 flat angles P-C4'-P energy: -50.066 tors. eta vs tors. theta energy: -79.625 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -928.943310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.943310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.743310 (E_RNA) where: Base-Base interactions energy: -473.156 where: short stacking energy: -204.785 Base-Backbone interact. energy: 12.941 local terms energy: -326.528268 where: bonds (distance) C4'-P energy: -76.315 bonds (distance) P-C4' energy: -72.365 flat angles C4'-P-C4' energy: -73.732 flat angles P-C4'-P energy: -56.083 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1847.980599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.980599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.780599 (E_RNA) where: Base-Base interactions energy: -1061.594 where: short stacking energy: -438.655 Base-Backbone interact. energy: -0.986 local terms energy: -490.200679 where: bonds (distance) C4'-P energy: -90.417 bonds (distance) P-C4' energy: -92.805 flat angles C4'-P-C4' energy: -97.953 flat angles P-C4'-P energy: -70.454 tors. eta vs tors. theta energy: -138.572 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1786.997280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.997280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.997280 (E_RNA) where: Base-Base interactions energy: -1020.672 where: short stacking energy: -421.452 Base-Backbone interact. energy: -2.072 local terms energy: -467.253499 where: bonds (distance) C4'-P energy: -76.791 bonds (distance) P-C4' energy: -86.406 flat angles C4'-P-C4' energy: -104.396 flat angles P-C4'-P energy: -60.187 tors. eta vs tors. theta energy: -139.473 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1716.557341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.557341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.357341 (E_RNA) where: Base-Base interactions energy: -981.015 where: short stacking energy: -427.728 Base-Backbone interact. energy: -2.483 local terms energy: -482.859543 where: bonds (distance) C4'-P energy: -78.644 bonds (distance) P-C4' energy: -85.186 flat angles C4'-P-C4' energy: -102.901 flat angles P-C4'-P energy: -80.153 tors. eta vs tors. theta energy: -135.976 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1717.223318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.223318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.223318 (E_RNA) where: Base-Base interactions energy: -984.238 where: short stacking energy: -423.106 Base-Backbone interact. energy: 0.951 local terms energy: -445.936251 where: bonds (distance) C4'-P energy: -75.903 bonds (distance) P-C4' energy: -87.660 flat angles C4'-P-C4' energy: -77.945 flat angles P-C4'-P energy: -63.887 tors. eta vs tors. theta energy: -140.541 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1634.495382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.495382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.295382 (E_RNA) where: Base-Base interactions energy: -936.259 where: short stacking energy: -404.155 Base-Backbone interact. energy: -1.986 local terms energy: -437.050456 where: bonds (distance) C4'-P energy: -68.161 bonds (distance) P-C4' energy: -86.626 flat angles C4'-P-C4' energy: -86.531 flat angles P-C4'-P energy: -60.469 tors. eta vs tors. theta energy: -135.264 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1588.460500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.460500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.260500 (E_RNA) where: Base-Base interactions energy: -919.645 where: short stacking energy: -363.320 Base-Backbone interact. energy: 5.826 local terms energy: -415.440954 where: bonds (distance) C4'-P energy: -86.757 bonds (distance) P-C4' energy: -71.364 flat angles C4'-P-C4' energy: -90.667 flat angles P-C4'-P energy: -57.945 tors. eta vs tors. theta energy: -108.708 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1404.539434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.539434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.539434 (E_RNA) where: Base-Base interactions energy: -793.353 where: short stacking energy: -308.662 Base-Backbone interact. energy: -0.666 local terms energy: -340.520945 where: bonds (distance) C4'-P energy: -62.232 bonds (distance) P-C4' energy: -82.370 flat angles C4'-P-C4' energy: -68.138 flat angles P-C4'-P energy: -50.439 tors. eta vs tors. theta energy: -77.342 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1326.652316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.652316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.052316 (E_RNA) where: Base-Base interactions energy: -736.799 where: short stacking energy: -296.009 Base-Backbone interact. energy: -0.496 local terms energy: -351.757546 where: bonds (distance) C4'-P energy: -66.774 bonds (distance) P-C4' energy: -68.346 flat angles C4'-P-C4' energy: -86.226 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -92.631 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1249.145664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.145664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.745664 (E_RNA) where: Base-Base interactions energy: -669.772 where: short stacking energy: -292.521 Base-Backbone interact. energy: 0.514 local terms energy: -349.488196 where: bonds (distance) C4'-P energy: -75.776 bonds (distance) P-C4' energy: -63.643 flat angles C4'-P-C4' energy: -77.996 flat angles P-C4'-P energy: -55.228 tors. eta vs tors. theta energy: -76.845 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -913.403909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.403909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.603909 (E_RNA) where: Base-Base interactions energy: -491.605 where: short stacking energy: -199.098 Base-Backbone interact. energy: 1.207 local terms energy: -259.205685 where: bonds (distance) C4'-P energy: -65.318 bonds (distance) P-C4' energy: -68.996 flat angles C4'-P-C4' energy: -64.073 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -29.343 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1839.941153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.941153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.141153 (E_RNA) where: Base-Base interactions energy: -1057.477 where: short stacking energy: -453.757 Base-Backbone interact. energy: 0.347 local terms energy: -502.011000 where: bonds (distance) C4'-P energy: -95.703 bonds (distance) P-C4' energy: -96.920 flat angles C4'-P-C4' energy: -96.951 flat angles P-C4'-P energy: -72.411 tors. eta vs tors. theta energy: -140.026 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1809.586362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.586362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.186362 (E_RNA) where: Base-Base interactions energy: -1047.294 where: short stacking energy: -421.773 Base-Backbone interact. energy: -0.397 local terms energy: -477.495370 where: bonds (distance) C4'-P energy: -78.193 bonds (distance) P-C4' energy: -85.889 flat angles C4'-P-C4' energy: -103.140 flat angles P-C4'-P energy: -75.314 tors. eta vs tors. theta energy: -134.960 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1765.219815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.219815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.619815 (E_RNA) where: Base-Base interactions energy: -1006.582 where: short stacking energy: -421.656 Base-Backbone interact. energy: 0.049 local terms energy: -467.087161 where: bonds (distance) C4'-P energy: -80.411 bonds (distance) P-C4' energy: -76.698 flat angles C4'-P-C4' energy: -106.251 flat angles P-C4'-P energy: -72.645 tors. eta vs tors. theta energy: -131.081 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1663.839577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.839577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.839577 (E_RNA) where: Base-Base interactions energy: -981.616 where: short stacking energy: -401.842 Base-Backbone interact. energy: 5.330 local terms energy: -435.553358 where: bonds (distance) C4'-P energy: -74.290 bonds (distance) P-C4' energy: -75.176 flat angles C4'-P-C4' energy: -88.965 flat angles P-C4'-P energy: -68.854 tors. eta vs tors. theta energy: -128.268 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1613.363848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.363848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.963848 (E_RNA) where: Base-Base interactions energy: -963.546 where: short stacking energy: -380.076 Base-Backbone interact. energy: -1.356 local terms energy: -409.061476 where: bonds (distance) C4'-P energy: -72.076 bonds (distance) P-C4' energy: -73.116 flat angles C4'-P-C4' energy: -85.019 flat angles P-C4'-P energy: -48.263 tors. eta vs tors. theta energy: -130.587 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1569.123403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.123403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.923403 (E_RNA) where: Base-Base interactions energy: -907.852 where: short stacking energy: -355.084 Base-Backbone interact. energy: -0.608 local terms energy: -383.463687 where: bonds (distance) C4'-P energy: -79.574 bonds (distance) P-C4' energy: -64.424 flat angles C4'-P-C4' energy: -78.525 flat angles P-C4'-P energy: -52.786 tors. eta vs tors. theta energy: -108.155 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1400.053704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.053704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.053704 (E_RNA) where: Base-Base interactions energy: -782.675 where: short stacking energy: -305.093 Base-Backbone interact. energy: 1.572 local terms energy: -366.950449 where: bonds (distance) C4'-P energy: -74.092 bonds (distance) P-C4' energy: -81.063 flat angles C4'-P-C4' energy: -78.330 flat angles P-C4'-P energy: -46.579 tors. eta vs tors. theta energy: -86.886 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1359.844829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.844829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.044829 (E_RNA) where: Base-Base interactions energy: -770.668 where: short stacking energy: -306.420 Base-Backbone interact. energy: -0.093 local terms energy: -362.283666 where: bonds (distance) C4'-P energy: -66.910 bonds (distance) P-C4' energy: -77.431 flat angles C4'-P-C4' energy: -82.154 flat angles P-C4'-P energy: -42.460 tors. eta vs tors. theta energy: -93.329 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1209.300940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.300940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.300940 (E_RNA) where: Base-Base interactions energy: -665.822 where: short stacking energy: -257.899 Base-Backbone interact. energy: -1.558 local terms energy: -307.921000 where: bonds (distance) C4'-P energy: -67.972 bonds (distance) P-C4' energy: -65.446 flat angles C4'-P-C4' energy: -72.831 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -63.472 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -897.759516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.759516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.159516 (E_RNA) where: Base-Base interactions energy: -455.280 where: short stacking energy: -182.251 Base-Backbone interact. energy: 2.051 local terms energy: -287.930981 where: bonds (distance) C4'-P energy: -62.675 bonds (distance) P-C4' energy: -79.067 flat angles C4'-P-C4' energy: -65.885 flat angles P-C4'-P energy: -42.375 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1888.505546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.505546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.905546 (E_RNA) where: Base-Base interactions energy: -1098.681 where: short stacking energy: -456.421 Base-Backbone interact. energy: -0.075 local terms energy: -498.150284 where: bonds (distance) C4'-P energy: -94.119 bonds (distance) P-C4' energy: -82.452 flat angles C4'-P-C4' energy: -104.869 flat angles P-C4'-P energy: -74.674 tors. eta vs tors. theta energy: -142.037 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1768.763700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.763700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.563700 (E_RNA) where: Base-Base interactions energy: -1028.841 where: short stacking energy: -421.428 Base-Backbone interact. energy: -0.316 local terms energy: -453.407303 where: bonds (distance) C4'-P energy: -74.426 bonds (distance) P-C4' energy: -89.958 flat angles C4'-P-C4' energy: -97.761 flat angles P-C4'-P energy: -60.261 tors. eta vs tors. theta energy: -131.001 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1760.718641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.718641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.118641 (E_RNA) where: Base-Base interactions energy: -992.545 where: short stacking energy: -431.540 Base-Backbone interact. energy: -2.489 local terms energy: -465.085221 where: bonds (distance) C4'-P energy: -83.068 bonds (distance) P-C4' energy: -92.081 flat angles C4'-P-C4' energy: -93.063 flat angles P-C4'-P energy: -58.085 tors. eta vs tors. theta energy: -138.789 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1688.921086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.921086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.521086 (E_RNA) where: Base-Base interactions energy: -997.352 where: short stacking energy: -426.139 Base-Backbone interact. energy: -2.478 local terms energy: -449.690528 where: bonds (distance) C4'-P energy: -84.603 bonds (distance) P-C4' energy: -83.642 flat angles C4'-P-C4' energy: -92.663 flat angles P-C4'-P energy: -53.975 tors. eta vs tors. theta energy: -134.808 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1598.559163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.559163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.959163 (E_RNA) where: Base-Base interactions energy: -924.153 where: short stacking energy: -383.504 Base-Backbone interact. energy: -1.310 local terms energy: -417.496498 where: bonds (distance) C4'-P energy: -78.507 bonds (distance) P-C4' energy: -70.273 flat angles C4'-P-C4' energy: -82.471 flat angles P-C4'-P energy: -62.283 tors. eta vs tors. theta energy: -123.962 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1574.921299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.921299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.521299 (E_RNA) where: Base-Base interactions energy: -882.361 where: short stacking energy: -347.727 Base-Backbone interact. energy: 1.595 local terms energy: -418.754750 where: bonds (distance) C4'-P energy: -80.279 bonds (distance) P-C4' energy: -88.890 flat angles C4'-P-C4' energy: -70.551 flat angles P-C4'-P energy: -63.956 tors. eta vs tors. theta energy: -115.080 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1403.175358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.175358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.775358 (E_RNA) where: Base-Base interactions energy: -765.921 where: short stacking energy: -300.650 Base-Backbone interact. energy: -1.693 local terms energy: -387.160689 where: bonds (distance) C4'-P energy: -72.724 bonds (distance) P-C4' energy: -72.728 flat angles C4'-P-C4' energy: -86.036 flat angles P-C4'-P energy: -64.881 tors. eta vs tors. theta energy: -90.791 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1316.343661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.343661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.543661 (E_RNA) where: Base-Base interactions energy: -722.386 where: short stacking energy: -292.432 Base-Backbone interact. energy: 0.397 local terms energy: -358.554558 where: bonds (distance) C4'-P energy: -74.600 bonds (distance) P-C4' energy: -77.741 flat angles C4'-P-C4' energy: -73.905 flat angles P-C4'-P energy: -43.612 tors. eta vs tors. theta energy: -88.696 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1152.137228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.137228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.337228 (E_RNA) where: Base-Base interactions energy: -620.867 where: short stacking energy: -260.088 Base-Backbone interact. energy: 0.602 local terms energy: -314.073124 where: bonds (distance) C4'-P energy: -54.807 bonds (distance) P-C4' energy: -73.443 flat angles C4'-P-C4' energy: -91.425 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -63.039 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -892.973763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.973763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.373763 (E_RNA) where: Base-Base interactions energy: -462.867 where: short stacking energy: -179.794 Base-Backbone interact. energy: 1.210 local terms energy: -265.717239 where: bonds (distance) C4'-P energy: -64.622 bonds (distance) P-C4' energy: -86.626 flat angles C4'-P-C4' energy: -59.369 flat angles P-C4'-P energy: -41.824 tors. eta vs tors. theta energy: -13.276 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1864.488123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.488123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.488123 (E_RNA) where: Base-Base interactions energy: -1054.176 where: short stacking energy: -432.008 Base-Backbone interact. energy: -2.779 local terms energy: -501.533416 where: bonds (distance) C4'-P energy: -101.083 bonds (distance) P-C4' energy: -88.855 flat angles C4'-P-C4' energy: -99.965 flat angles P-C4'-P energy: -73.323 tors. eta vs tors. theta energy: -138.306 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1792.357856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.357856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.957856 (E_RNA) where: Base-Base interactions energy: -1030.896 where: short stacking energy: -427.183 Base-Backbone interact. energy: -1.648 local terms energy: -475.414511 where: bonds (distance) C4'-P energy: -90.821 bonds (distance) P-C4' energy: -89.892 flat angles C4'-P-C4' energy: -97.522 flat angles P-C4'-P energy: -66.106 tors. eta vs tors. theta energy: -131.072 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1808.349382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.349382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.149382 (E_RNA) where: Base-Base interactions energy: -1028.252 where: short stacking energy: -428.522 Base-Backbone interact. energy: -2.682 local terms energy: -482.215505 where: bonds (distance) C4'-P energy: -84.154 bonds (distance) P-C4' energy: -85.271 flat angles C4'-P-C4' energy: -99.262 flat angles P-C4'-P energy: -72.816 tors. eta vs tors. theta energy: -140.712 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1674.620160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.620160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.220160 (E_RNA) where: Base-Base interactions energy: -1000.328 where: short stacking energy: -418.665 Base-Backbone interact. energy: -0.806 local terms energy: -425.086340 where: bonds (distance) C4'-P energy: -71.418 bonds (distance) P-C4' energy: -77.181 flat angles C4'-P-C4' energy: -75.771 flat angles P-C4'-P energy: -65.936 tors. eta vs tors. theta energy: -134.781 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1579.005966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.005966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.605966 (E_RNA) where: Base-Base interactions energy: -895.517 where: short stacking energy: -345.659 Base-Backbone interact. energy: -0.787 local terms energy: -425.301526 where: bonds (distance) C4'-P energy: -90.603 bonds (distance) P-C4' energy: -84.602 flat angles C4'-P-C4' energy: -89.697 flat angles P-C4'-P energy: -51.153 tors. eta vs tors. theta energy: -109.246 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1572.864377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.864377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.464377 (E_RNA) where: Base-Base interactions energy: -916.188 where: short stacking energy: -394.910 Base-Backbone interact. energy: 0.135 local terms energy: -399.411071 where: bonds (distance) C4'-P energy: -71.741 bonds (distance) P-C4' energy: -67.242 flat angles C4'-P-C4' energy: -90.054 flat angles P-C4'-P energy: -48.337 tors. eta vs tors. theta energy: -122.037 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1415.147476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.147476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.747476 (E_RNA) where: Base-Base interactions energy: -780.367 where: short stacking energy: -306.872 Base-Backbone interact. energy: 0.221 local terms energy: -377.601625 where: bonds (distance) C4'-P energy: -77.597 bonds (distance) P-C4' energy: -87.892 flat angles C4'-P-C4' energy: -82.027 flat angles P-C4'-P energy: -38.623 tors. eta vs tors. theta energy: -91.462 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1376.541215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.541215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.141215 (E_RNA) where: Base-Base interactions energy: -763.966 where: short stacking energy: -305.763 Base-Backbone interact. energy: -0.448 local terms energy: -354.726925 where: bonds (distance) C4'-P energy: -67.706 bonds (distance) P-C4' energy: -73.895 flat angles C4'-P-C4' energy: -73.562 flat angles P-C4'-P energy: -49.827 tors. eta vs tors. theta energy: -89.736 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1157.692183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.692183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.492183 (E_RNA) where: Base-Base interactions energy: -614.343 where: short stacking energy: -266.761 Base-Backbone interact. energy: 1.103 local terms energy: -321.251853 where: bonds (distance) C4'-P energy: -59.189 bonds (distance) P-C4' energy: -60.844 flat angles C4'-P-C4' energy: -81.387 flat angles P-C4'-P energy: -47.009 tors. eta vs tors. theta energy: -72.823 Dist. restrs. and SS energy: -223.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -900.963257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.963257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.763257 (E_RNA) where: Base-Base interactions energy: -443.736 where: short stacking energy: -170.680 Base-Backbone interact. energy: 0.870 local terms energy: -297.897627 where: bonds (distance) C4'-P energy: -84.030 bonds (distance) P-C4' energy: -73.320 flat angles C4'-P-C4' energy: -70.398 flat angles P-C4'-P energy: -43.385 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1862.506676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.506676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.906676 (E_RNA) where: Base-Base interactions energy: -1071.913 where: short stacking energy: -453.837 Base-Backbone interact. energy: -1.953 local terms energy: -497.040563 where: bonds (distance) C4'-P energy: -91.369 bonds (distance) P-C4' energy: -85.208 flat angles C4'-P-C4' energy: -106.131 flat angles P-C4'-P energy: -72.640 tors. eta vs tors. theta energy: -141.693 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1763.785151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.785151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.585151 (E_RNA) where: Base-Base interactions energy: -1002.014 where: short stacking energy: -429.897 Base-Backbone interact. energy: -1.453 local terms energy: -465.117861 where: bonds (distance) C4'-P energy: -81.106 bonds (distance) P-C4' energy: -77.637 flat angles C4'-P-C4' energy: -98.474 flat angles P-C4'-P energy: -70.848 tors. eta vs tors. theta energy: -137.052 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1747.252761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.252761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.452761 (E_RNA) where: Base-Base interactions energy: -991.968 where: short stacking energy: -395.175 Base-Backbone interact. energy: 0.850 local terms energy: -466.334027 where: bonds (distance) C4'-P energy: -82.816 bonds (distance) P-C4' energy: -88.402 flat angles C4'-P-C4' energy: -94.801 flat angles P-C4'-P energy: -69.186 tors. eta vs tors. theta energy: -131.129 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1678.899747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.899747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.499747 (E_RNA) where: Base-Base interactions energy: -988.743 where: short stacking energy: -421.680 Base-Backbone interact. energy: -2.062 local terms energy: -439.694695 where: bonds (distance) C4'-P energy: -79.033 bonds (distance) P-C4' energy: -89.941 flat angles C4'-P-C4' energy: -82.034 flat angles P-C4'-P energy: -55.713 tors. eta vs tors. theta energy: -132.975 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1619.587226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.587226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.387226 (E_RNA) where: Base-Base interactions energy: -942.597 where: short stacking energy: -379.052 Base-Backbone interact. energy: 3.394 local terms energy: -403.184300 where: bonds (distance) C4'-P energy: -75.021 bonds (distance) P-C4' energy: -62.031 flat angles C4'-P-C4' energy: -81.855 flat angles P-C4'-P energy: -59.724 tors. eta vs tors. theta energy: -124.553 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1578.378939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.378939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.778939 (E_RNA) where: Base-Base interactions energy: -909.882 where: short stacking energy: -373.951 Base-Backbone interact. energy: 1.752 local terms energy: -396.649206 where: bonds (distance) C4'-P energy: -79.350 bonds (distance) P-C4' energy: -67.474 flat angles C4'-P-C4' energy: -81.516 flat angles P-C4'-P energy: -44.834 tors. eta vs tors. theta energy: -123.476 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1400.303613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.303613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.903613 (E_RNA) where: Base-Base interactions energy: -799.036 where: short stacking energy: -326.223 Base-Backbone interact. energy: -0.798 local terms energy: -361.069989 where: bonds (distance) C4'-P energy: -74.110 bonds (distance) P-C4' energy: -75.353 flat angles C4'-P-C4' energy: -76.532 flat angles P-C4'-P energy: -43.431 tors. eta vs tors. theta energy: -91.645 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1414.362354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.362354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.162354 (E_RNA) where: Base-Base interactions energy: -793.212 where: short stacking energy: -320.636 Base-Backbone interact. energy: 0.211 local terms energy: -371.161436 where: bonds (distance) C4'-P energy: -74.319 bonds (distance) P-C4' energy: -76.911 flat angles C4'-P-C4' energy: -74.119 flat angles P-C4'-P energy: -46.597 tors. eta vs tors. theta energy: -99.215 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1222.649198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.649198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.249198 (E_RNA) where: Base-Base interactions energy: -637.177 where: short stacking energy: -277.258 Base-Backbone interact. energy: -0.498 local terms energy: -354.573469 where: bonds (distance) C4'-P energy: -75.854 bonds (distance) P-C4' energy: -80.579 flat angles C4'-P-C4' energy: -71.188 flat angles P-C4'-P energy: -43.053 tors. eta vs tors. theta energy: -83.900 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -902.808708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.808708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.408708 (E_RNA) where: Base-Base interactions energy: -459.142 where: short stacking energy: -183.031 Base-Backbone interact. energy: 4.517 local terms energy: -289.783579 where: bonds (distance) C4'-P energy: -66.489 bonds (distance) P-C4' energy: -77.014 flat angles C4'-P-C4' energy: -82.137 flat angles P-C4'-P energy: -40.753 tors. eta vs tors. theta energy: -23.391 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1875.204451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.204451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.604451 (E_RNA) where: Base-Base interactions energy: -1081.442 where: short stacking energy: -444.830 Base-Backbone interact. energy: -3.128 local terms energy: -499.035048 where: bonds (distance) C4'-P energy: -99.095 bonds (distance) P-C4' energy: -92.294 flat angles C4'-P-C4' energy: -98.154 flat angles P-C4'-P energy: -66.424 tors. eta vs tors. theta energy: -143.068 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1779.573338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.573338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.973338 (E_RNA) where: Base-Base interactions energy: -1022.739 where: short stacking energy: -420.871 Base-Backbone interact. energy: -0.685 local terms energy: -464.550052 where: bonds (distance) C4'-P energy: -82.325 bonds (distance) P-C4' energy: -84.481 flat angles C4'-P-C4' energy: -99.010 flat angles P-C4'-P energy: -64.217 tors. eta vs tors. theta energy: -134.517 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1782.493659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.493659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.493659 (E_RNA) where: Base-Base interactions energy: -1024.935 where: short stacking energy: -419.260 Base-Backbone interact. energy: -0.442 local terms energy: -469.116657 where: bonds (distance) C4'-P energy: -82.477 bonds (distance) P-C4' energy: -87.701 flat angles C4'-P-C4' energy: -91.759 flat angles P-C4'-P energy: -68.699 tors. eta vs tors. theta energy: -138.481 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1685.083071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.083071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.283071 (E_RNA) where: Base-Base interactions energy: -992.601 where: short stacking energy: -400.337 Base-Backbone interact. energy: 2.589 local terms energy: -441.270578 where: bonds (distance) C4'-P energy: -72.722 bonds (distance) P-C4' energy: -92.291 flat angles C4'-P-C4' energy: -93.679 flat angles P-C4'-P energy: -51.925 tors. eta vs tors. theta energy: -130.654 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1585.710816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.710816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.710816 (E_RNA) where: Base-Base interactions energy: -906.548 where: short stacking energy: -367.831 Base-Backbone interact. energy: -1.136 local terms energy: -417.027092 where: bonds (distance) C4'-P energy: -79.639 bonds (distance) P-C4' energy: -68.678 flat angles C4'-P-C4' energy: -87.418 flat angles P-C4'-P energy: -63.728 tors. eta vs tors. theta energy: -117.564 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1615.504565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.504565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.104565 (E_RNA) where: Base-Base interactions energy: -919.960 where: short stacking energy: -388.533 Base-Backbone interact. energy: -0.683 local terms energy: -437.461321 where: bonds (distance) C4'-P energy: -82.864 bonds (distance) P-C4' energy: -87.035 flat angles C4'-P-C4' energy: -82.946 flat angles P-C4'-P energy: -58.249 tors. eta vs tors. theta energy: -126.367 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1410.785563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.785563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.385563 (E_RNA) where: Base-Base interactions energy: -777.650 where: short stacking energy: -315.842 Base-Backbone interact. energy: -1.589 local terms energy: -383.146775 where: bonds (distance) C4'-P energy: -71.665 bonds (distance) P-C4' energy: -77.717 flat angles C4'-P-C4' energy: -87.277 flat angles P-C4'-P energy: -50.770 tors. eta vs tors. theta energy: -95.718 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1392.313403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.313403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.913403 (E_RNA) where: Base-Base interactions energy: -766.510 where: short stacking energy: -281.141 Base-Backbone interact. energy: -2.447 local terms energy: -365.956469 where: bonds (distance) C4'-P energy: -67.828 bonds (distance) P-C4' energy: -81.157 flat angles C4'-P-C4' energy: -90.479 flat angles P-C4'-P energy: -42.389 tors. eta vs tors. theta energy: -84.103 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1261.036634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.036634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.236634 (E_RNA) where: Base-Base interactions energy: -663.330 where: short stacking energy: -292.793 Base-Backbone interact. energy: -1.947 local terms energy: -359.960145 where: bonds (distance) C4'-P energy: -74.808 bonds (distance) P-C4' energy: -62.543 flat angles C4'-P-C4' energy: -77.097 flat angles P-C4'-P energy: -49.763 tors. eta vs tors. theta energy: -95.749 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -897.665452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.665452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.265452 (E_RNA) where: Base-Base interactions energy: -452.118 where: short stacking energy: -182.570 Base-Backbone interact. energy: -1.430 local terms energy: -276.717798 where: bonds (distance) C4'-P energy: -78.660 bonds (distance) P-C4' energy: -63.693 flat angles C4'-P-C4' energy: -59.489 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1855.309414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.309414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.509414 (E_RNA) where: Base-Base interactions energy: -1057.566 where: short stacking energy: -442.056 Base-Backbone interact. energy: -2.216 local terms energy: -487.726777 where: bonds (distance) C4'-P energy: -84.006 bonds (distance) P-C4' energy: -95.406 flat angles C4'-P-C4' energy: -104.479 flat angles P-C4'-P energy: -65.499 tors. eta vs tors. theta energy: -138.337 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1796.512149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.512149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.512149 (E_RNA) where: Base-Base interactions energy: -1020.607 where: short stacking energy: -438.075 Base-Backbone interact. energy: -1.413 local terms energy: -477.491901 where: bonds (distance) C4'-P energy: -96.099 bonds (distance) P-C4' energy: -86.943 flat angles C4'-P-C4' energy: -88.263 flat angles P-C4'-P energy: -61.262 tors. eta vs tors. theta energy: -144.925 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1748.433845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.433845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.033845 (E_RNA) where: Base-Base interactions energy: -984.432 where: short stacking energy: -405.403 Base-Backbone interact. energy: 2.637 local terms energy: -482.238619 where: bonds (distance) C4'-P energy: -87.756 bonds (distance) P-C4' energy: -92.738 flat angles C4'-P-C4' energy: -103.528 flat angles P-C4'-P energy: -67.775 tors. eta vs tors. theta energy: -130.441 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1679.775342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.775342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.375342 (E_RNA) where: Base-Base interactions energy: -989.839 where: short stacking energy: -405.797 Base-Backbone interact. energy: -1.763 local terms energy: -430.773741 where: bonds (distance) C4'-P energy: -69.916 bonds (distance) P-C4' energy: -90.547 flat angles C4'-P-C4' energy: -87.444 flat angles P-C4'-P energy: -55.936 tors. eta vs tors. theta energy: -126.930 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1606.892477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.892477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.692477 (E_RNA) where: Base-Base interactions energy: -938.704 where: short stacking energy: -369.856 Base-Backbone interact. energy: -0.733 local terms energy: -399.255026 where: bonds (distance) C4'-P energy: -63.867 bonds (distance) P-C4' energy: -73.281 flat angles C4'-P-C4' energy: -82.737 flat angles P-C4'-P energy: -63.115 tors. eta vs tors. theta energy: -116.255 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1604.512094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.512094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.912094 (E_RNA) where: Base-Base interactions energy: -934.472 where: short stacking energy: -364.399 Base-Backbone interact. energy: -2.151 local terms energy: -403.289561 where: bonds (distance) C4'-P energy: -73.814 bonds (distance) P-C4' energy: -75.989 flat angles C4'-P-C4' energy: -103.648 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -110.814 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1478.211959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.211959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.611959 (E_RNA) where: Base-Base interactions energy: -813.697 where: short stacking energy: -320.339 Base-Backbone interact. energy: 1.814 local terms energy: -401.728469 where: bonds (distance) C4'-P energy: -79.799 bonds (distance) P-C4' energy: -83.154 flat angles C4'-P-C4' energy: -87.705 flat angles P-C4'-P energy: -57.182 tors. eta vs tors. theta energy: -93.888 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1391.165745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.165745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.765745 (E_RNA) where: Base-Base interactions energy: -764.128 where: short stacking energy: -304.277 Base-Backbone interact. energy: 1.276 local terms energy: -370.913522 where: bonds (distance) C4'-P energy: -81.095 bonds (distance) P-C4' energy: -79.726 flat angles C4'-P-C4' energy: -80.198 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -91.185 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1250.826481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.826481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.026481 (E_RNA) where: Base-Base interactions energy: -643.910 where: short stacking energy: -275.551 Base-Backbone interact. energy: -0.851 local terms energy: -370.265426 where: bonds (distance) C4'-P energy: -74.045 bonds (distance) P-C4' energy: -67.341 flat angles C4'-P-C4' energy: -69.203 flat angles P-C4'-P energy: -60.831 tors. eta vs tors. theta energy: -98.846 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1001.719057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.719057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.719057 (E_RNA) where: Base-Base interactions energy: -506.749 where: short stacking energy: -209.807 Base-Backbone interact. energy: 2.618 local terms energy: -308.588698 where: bonds (distance) C4'-P energy: -68.788 bonds (distance) P-C4' energy: -78.251 flat angles C4'-P-C4' energy: -79.768 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -53.025 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1850.498108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.498108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.898108 (E_RNA) where: Base-Base interactions energy: -1062.846 where: short stacking energy: -451.961 Base-Backbone interact. energy: -2.910 local terms energy: -484.141750 where: bonds (distance) C4'-P energy: -72.111 bonds (distance) P-C4' energy: -91.257 flat angles C4'-P-C4' energy: -107.777 flat angles P-C4'-P energy: -65.090 tors. eta vs tors. theta energy: -147.907 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1803.099495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.099495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.899495 (E_RNA) where: Base-Base interactions energy: -1048.552 where: short stacking energy: -440.460 Base-Backbone interact. energy: -2.346 local terms energy: -466.002204 where: bonds (distance) C4'-P energy: -79.666 bonds (distance) P-C4' energy: -82.581 flat angles C4'-P-C4' energy: -103.567 flat angles P-C4'-P energy: -61.469 tors. eta vs tors. theta energy: -138.718 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1775.102625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.102625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.702625 (E_RNA) where: Base-Base interactions energy: -1050.550 where: short stacking energy: -434.415 Base-Backbone interact. energy: 0.604 local terms energy: -458.756901 where: bonds (distance) C4'-P energy: -78.403 bonds (distance) P-C4' energy: -82.187 flat angles C4'-P-C4' energy: -100.217 flat angles P-C4'-P energy: -64.730 tors. eta vs tors. theta energy: -133.219 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1682.350684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.350684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.350684 (E_RNA) where: Base-Base interactions energy: -982.583 where: short stacking energy: -390.214 Base-Backbone interact. energy: 0.547 local terms energy: -448.314085 where: bonds (distance) C4'-P energy: -78.020 bonds (distance) P-C4' energy: -85.736 flat angles C4'-P-C4' energy: -99.532 flat angles P-C4'-P energy: -59.950 tors. eta vs tors. theta energy: -125.076 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1692.137457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.137457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.537457 (E_RNA) where: Base-Base interactions energy: -985.556 where: short stacking energy: -394.192 Base-Backbone interact. energy: -0.191 local terms energy: -441.790880 where: bonds (distance) C4'-P energy: -75.903 bonds (distance) P-C4' energy: -80.305 flat angles C4'-P-C4' energy: -96.647 flat angles P-C4'-P energy: -66.350 tors. eta vs tors. theta energy: -122.586 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1592.652693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.652693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.252693 (E_RNA) where: Base-Base interactions energy: -915.373 where: short stacking energy: -367.725 Base-Backbone interact. energy: -1.676 local terms energy: -409.203888 where: bonds (distance) C4'-P energy: -84.466 bonds (distance) P-C4' energy: -65.642 flat angles C4'-P-C4' energy: -77.508 flat angles P-C4'-P energy: -62.322 tors. eta vs tors. theta energy: -119.265 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1501.924416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.924416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.124416 (E_RNA) where: Base-Base interactions energy: -833.113 where: short stacking energy: -325.669 Base-Backbone interact. energy: 4.432 local terms energy: -401.443449 where: bonds (distance) C4'-P energy: -86.975 bonds (distance) P-C4' energy: -80.749 flat angles C4'-P-C4' energy: -68.585 flat angles P-C4'-P energy: -54.149 tors. eta vs tors. theta energy: -110.985 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1376.054131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.054131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.654131 (E_RNA) where: Base-Base interactions energy: -741.550 where: short stacking energy: -293.873 Base-Backbone interact. energy: -1.374 local terms energy: -366.730041 where: bonds (distance) C4'-P energy: -82.528 bonds (distance) P-C4' energy: -77.795 flat angles C4'-P-C4' energy: -82.695 flat angles P-C4'-P energy: -41.436 tors. eta vs tors. theta energy: -82.277 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1235.039445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.039445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.639445 (E_RNA) where: Base-Base interactions energy: -670.473 where: short stacking energy: -274.673 Base-Backbone interact. energy: -1.566 local terms energy: -332.601214 where: bonds (distance) C4'-P energy: -74.536 bonds (distance) P-C4' energy: -62.996 flat angles C4'-P-C4' energy: -69.804 flat angles P-C4'-P energy: -51.635 tors. eta vs tors. theta energy: -73.631 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -971.133247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.133247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.133247 (E_RNA) where: Base-Base interactions energy: -483.160 where: short stacking energy: -197.958 Base-Backbone interact. energy: -2.153 local terms energy: -296.820059 where: bonds (distance) C4'-P energy: -78.965 bonds (distance) P-C4' energy: -54.117 flat angles C4'-P-C4' energy: -78.262 flat angles P-C4'-P energy: -50.730 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1847.879471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.879471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.479471 (E_RNA) where: Base-Base interactions energy: -1073.391 where: short stacking energy: -461.721 Base-Backbone interact. energy: -2.084 local terms energy: -479.004836 where: bonds (distance) C4'-P energy: -80.528 bonds (distance) P-C4' energy: -85.556 flat angles C4'-P-C4' energy: -98.111 flat angles P-C4'-P energy: -69.758 tors. eta vs tors. theta energy: -145.051 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1798.781699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.781699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.381699 (E_RNA) where: Base-Base interactions energy: -1020.191 where: short stacking energy: -426.354 Base-Backbone interact. energy: -2.013 local terms energy: -492.177645 where: bonds (distance) C4'-P energy: -90.862 bonds (distance) P-C4' energy: -92.972 flat angles C4'-P-C4' energy: -94.358 flat angles P-C4'-P energy: -71.602 tors. eta vs tors. theta energy: -142.383 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1735.633417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.633417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.433417 (E_RNA) where: Base-Base interactions energy: -1019.278 where: short stacking energy: -424.819 Base-Backbone interact. energy: 0.130 local terms energy: -448.286134 where: bonds (distance) C4'-P energy: -89.393 bonds (distance) P-C4' energy: -77.155 flat angles C4'-P-C4' energy: -98.717 flat angles P-C4'-P energy: -50.670 tors. eta vs tors. theta energy: -132.350 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1702.887114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.887114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.087114 (E_RNA) where: Base-Base interactions energy: -996.273 where: short stacking energy: -417.799 Base-Backbone interact. energy: 3.824 local terms energy: -456.637673 where: bonds (distance) C4'-P energy: -76.966 bonds (distance) P-C4' energy: -80.761 flat angles C4'-P-C4' energy: -98.514 flat angles P-C4'-P energy: -64.064 tors. eta vs tors. theta energy: -136.333 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1669.603444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.603444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.403444 (E_RNA) where: Base-Base interactions energy: -960.487 where: short stacking energy: -410.378 Base-Backbone interact. energy: -1.372 local terms energy: -457.543756 where: bonds (distance) C4'-P energy: -86.516 bonds (distance) P-C4' energy: -81.022 flat angles C4'-P-C4' energy: -94.697 flat angles P-C4'-P energy: -64.348 tors. eta vs tors. theta energy: -130.961 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1547.540345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.540345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.140345 (E_RNA) where: Base-Base interactions energy: -877.649 where: short stacking energy: -349.351 Base-Backbone interact. energy: -0.506 local terms energy: -402.985712 where: bonds (distance) C4'-P energy: -70.359 bonds (distance) P-C4' energy: -84.016 flat angles C4'-P-C4' energy: -80.135 flat angles P-C4'-P energy: -58.889 tors. eta vs tors. theta energy: -109.587 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1446.880928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.880928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.480928 (E_RNA) where: Base-Base interactions energy: -778.363 where: short stacking energy: -313.390 Base-Backbone interact. energy: 0.596 local terms energy: -411.712999 where: bonds (distance) C4'-P energy: -88.395 bonds (distance) P-C4' energy: -91.024 flat angles C4'-P-C4' energy: -79.675 flat angles P-C4'-P energy: -55.899 tors. eta vs tors. theta energy: -96.721 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1307.872768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.872768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.472768 (E_RNA) where: Base-Base interactions energy: -687.598 where: short stacking energy: -275.140 Base-Backbone interact. energy: -1.866 local terms energy: -361.009180 where: bonds (distance) C4'-P energy: -78.316 bonds (distance) P-C4' energy: -87.059 flat angles C4'-P-C4' energy: -85.974 flat angles P-C4'-P energy: -40.160 tors. eta vs tors. theta energy: -69.500 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1212.464332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.464332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.464332 (E_RNA) where: Base-Base interactions energy: -627.562 where: short stacking energy: -269.929 Base-Backbone interact. energy: 1.287 local terms energy: -343.189347 where: bonds (distance) C4'-P energy: -68.819 bonds (distance) P-C4' energy: -72.734 flat angles C4'-P-C4' energy: -73.066 flat angles P-C4'-P energy: -49.121 tors. eta vs tors. theta energy: -79.449 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -936.153493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.153493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.353493 (E_RNA) where: Base-Base interactions energy: -486.867 where: short stacking energy: -192.715 Base-Backbone interact. energy: 3.354 local terms energy: -270.840712 where: bonds (distance) C4'-P energy: -69.353 bonds (distance) P-C4' energy: -65.602 flat angles C4'-P-C4' energy: -65.456 flat angles P-C4'-P energy: -41.295 tors. eta vs tors. theta energy: -29.134 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1857.122773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.122773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.722773 (E_RNA) where: Base-Base interactions energy: -1083.296 where: short stacking energy: -448.249 Base-Backbone interact. energy: -3.314 local terms energy: -477.113027 where: bonds (distance) C4'-P energy: -79.200 bonds (distance) P-C4' energy: -92.694 flat angles C4'-P-C4' energy: -98.482 flat angles P-C4'-P energy: -57.860 tors. eta vs tors. theta energy: -148.878 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1794.147991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.147991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.147991 (E_RNA) where: Base-Base interactions energy: -1012.221 where: short stacking energy: -411.013 Base-Backbone interact. energy: -1.867 local terms energy: -483.060391 where: bonds (distance) C4'-P energy: -89.898 bonds (distance) P-C4' energy: -90.107 flat angles C4'-P-C4' energy: -99.234 flat angles P-C4'-P energy: -70.278 tors. eta vs tors. theta energy: -133.542 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1742.000097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.000097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.200097 (E_RNA) where: Base-Base interactions energy: -1026.058 where: short stacking energy: -429.638 Base-Backbone interact. energy: 1.256 local terms energy: -445.397756 where: bonds (distance) C4'-P energy: -71.608 bonds (distance) P-C4' energy: -81.706 flat angles C4'-P-C4' energy: -93.537 flat angles P-C4'-P energy: -65.278 tors. eta vs tors. theta energy: -133.270 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1713.236985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.236985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.436985 (E_RNA) where: Base-Base interactions energy: -992.369 where: short stacking energy: -409.045 Base-Backbone interact. energy: 0.384 local terms energy: -449.452245 where: bonds (distance) C4'-P energy: -80.491 bonds (distance) P-C4' energy: -80.243 flat angles C4'-P-C4' energy: -98.148 flat angles P-C4'-P energy: -64.976 tors. eta vs tors. theta energy: -125.594 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1657.528055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.528055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.528055 (E_RNA) where: Base-Base interactions energy: -960.445 where: short stacking energy: -398.471 Base-Backbone interact. energy: -1.649 local terms energy: -443.434242 where: bonds (distance) C4'-P energy: -76.127 bonds (distance) P-C4' energy: -76.886 flat angles C4'-P-C4' energy: -100.160 flat angles P-C4'-P energy: -62.843 tors. eta vs tors. theta energy: -127.418 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1585.484096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.484096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.884096 (E_RNA) where: Base-Base interactions energy: -884.441 where: short stacking energy: -362.597 Base-Backbone interact. energy: -0.996 local terms energy: -435.446445 where: bonds (distance) C4'-P energy: -82.832 bonds (distance) P-C4' energy: -78.500 flat angles C4'-P-C4' energy: -94.075 flat angles P-C4'-P energy: -55.598 tors. eta vs tors. theta energy: -124.442 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1457.850210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.850210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.050210 (E_RNA) where: Base-Base interactions energy: -783.251 where: short stacking energy: -320.513 Base-Backbone interact. energy: -1.171 local terms energy: -383.628161 where: bonds (distance) C4'-P energy: -66.341 bonds (distance) P-C4' energy: -70.164 flat angles C4'-P-C4' energy: -85.716 flat angles P-C4'-P energy: -63.789 tors. eta vs tors. theta energy: -97.618 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1346.866024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.866024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.466024 (E_RNA) where: Base-Base interactions energy: -741.382 where: short stacking energy: -281.314 Base-Backbone interact. energy: -1.823 local terms energy: -346.260563 where: bonds (distance) C4'-P energy: -63.486 bonds (distance) P-C4' energy: -84.382 flat angles C4'-P-C4' energy: -70.077 flat angles P-C4'-P energy: -51.645 tors. eta vs tors. theta energy: -76.670 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1332.677067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.677067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.677067 (E_RNA) where: Base-Base interactions energy: -733.030 where: short stacking energy: -296.178 Base-Backbone interact. energy: 0.894 local terms energy: -348.541197 where: bonds (distance) C4'-P energy: -70.136 bonds (distance) P-C4' energy: -65.619 flat angles C4'-P-C4' energy: -76.989 flat angles P-C4'-P energy: -50.081 tors. eta vs tors. theta energy: -85.716 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -964.883449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.883449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.283449 (E_RNA) where: Base-Base interactions energy: -490.883 where: short stacking energy: -193.198 Base-Backbone interact. energy: 7.293 local terms energy: -297.693372 where: bonds (distance) C4'-P energy: -64.432 bonds (distance) P-C4' energy: -90.766 flat angles C4'-P-C4' energy: -65.149 flat angles P-C4'-P energy: -43.551 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1838.674339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.674339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.474339 (E_RNA) where: Base-Base interactions energy: -1044.835 where: short stacking energy: -443.371 Base-Backbone interact. energy: -2.985 local terms energy: -495.654693 where: bonds (distance) C4'-P energy: -76.462 bonds (distance) P-C4' energy: -94.344 flat angles C4'-P-C4' energy: -111.890 flat angles P-C4'-P energy: -75.180 tors. eta vs tors. theta energy: -137.778 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1790.215473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.215473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.415473 (E_RNA) where: Base-Base interactions energy: -1027.180 where: short stacking energy: -439.240 Base-Backbone interact. energy: -2.156 local terms energy: -480.080000 where: bonds (distance) C4'-P energy: -79.627 bonds (distance) P-C4' energy: -88.389 flat angles C4'-P-C4' energy: -101.133 flat angles P-C4'-P energy: -72.927 tors. eta vs tors. theta energy: -138.004 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1736.857840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.857840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.857840 (E_RNA) where: Base-Base interactions energy: -1003.138 where: short stacking energy: -395.055 Base-Backbone interact. energy: 1.489 local terms energy: -456.208041 where: bonds (distance) C4'-P energy: -81.081 bonds (distance) P-C4' energy: -76.700 flat angles C4'-P-C4' energy: -101.974 flat angles P-C4'-P energy: -64.293 tors. eta vs tors. theta energy: -132.160 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1754.233436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.233436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.033436 (E_RNA) where: Base-Base interactions energy: -1018.024 where: short stacking energy: -404.365 Base-Backbone interact. energy: -4.849 local terms energy: -472.160386 where: bonds (distance) C4'-P energy: -78.097 bonds (distance) P-C4' energy: -96.538 flat angles C4'-P-C4' energy: -91.186 flat angles P-C4'-P energy: -66.233 tors. eta vs tors. theta energy: -140.107 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1652.407584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.407584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.407584 (E_RNA) where: Base-Base interactions energy: -947.696 where: short stacking energy: -388.175 Base-Backbone interact. energy: -2.544 local terms energy: -450.167456 where: bonds (distance) C4'-P energy: -85.707 bonds (distance) P-C4' energy: -91.897 flat angles C4'-P-C4' energy: -86.535 flat angles P-C4'-P energy: -52.508 tors. eta vs tors. theta energy: -133.520 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1564.092138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.092138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.292138 (E_RNA) where: Base-Base interactions energy: -906.568 where: short stacking energy: -359.674 Base-Backbone interact. energy: 2.348 local terms energy: -370.072731 where: bonds (distance) C4'-P energy: -65.285 bonds (distance) P-C4' energy: -65.322 flat angles C4'-P-C4' energy: -78.688 flat angles P-C4'-P energy: -48.633 tors. eta vs tors. theta energy: -112.143 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1440.839969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.839969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.439969 (E_RNA) where: Base-Base interactions energy: -779.163 where: short stacking energy: -302.725 Base-Backbone interact. energy: 5.925 local terms energy: -383.202384 where: bonds (distance) C4'-P energy: -65.860 bonds (distance) P-C4' energy: -78.599 flat angles C4'-P-C4' energy: -78.379 flat angles P-C4'-P energy: -60.875 tors. eta vs tors. theta energy: -99.489 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1366.293851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.293851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.093851 (E_RNA) where: Base-Base interactions energy: -754.777 where: short stacking energy: -281.707 Base-Backbone interact. energy: 1.059 local terms energy: -344.375456 where: bonds (distance) C4'-P energy: -68.007 bonds (distance) P-C4' energy: -63.195 flat angles C4'-P-C4' energy: -78.445 flat angles P-C4'-P energy: -45.953 tors. eta vs tors. theta energy: -88.776 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1287.587691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.587691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.587691 (E_RNA) where: Base-Base interactions energy: -699.085 where: short stacking energy: -266.213 Base-Backbone interact. energy: -2.174 local terms energy: -334.328688 where: bonds (distance) C4'-P energy: -57.796 bonds (distance) P-C4' energy: -80.550 flat angles C4'-P-C4' energy: -68.831 flat angles P-C4'-P energy: -51.846 tors. eta vs tors. theta energy: -75.306 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -915.702294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.702294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.102294 (E_RNA) where: Base-Base interactions energy: -466.656 where: short stacking energy: -169.247 Base-Backbone interact. energy: 0.355 local terms energy: -274.801637 where: bonds (distance) C4'-P energy: -77.461 bonds (distance) P-C4' energy: -68.753 flat angles C4'-P-C4' energy: -58.369 flat angles P-C4'-P energy: -52.300 tors. eta vs tors. theta energy: -17.919 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1841.390811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.390811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.590811 (E_RNA) where: Base-Base interactions energy: -1093.399 where: short stacking energy: -449.629 Base-Backbone interact. energy: -0.542 local terms energy: -466.649288 where: bonds (distance) C4'-P energy: -75.826 bonds (distance) P-C4' energy: -89.811 flat angles C4'-P-C4' energy: -97.093 flat angles P-C4'-P energy: -65.554 tors. eta vs tors. theta energy: -138.365 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1783.939910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.939910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.339910 (E_RNA) where: Base-Base interactions energy: -1032.157 where: short stacking energy: -428.488 Base-Backbone interact. energy: 0.446 local terms energy: -451.629290 where: bonds (distance) C4'-P energy: -88.058 bonds (distance) P-C4' energy: -77.432 flat angles C4'-P-C4' energy: -91.585 flat angles P-C4'-P energy: -63.664 tors. eta vs tors. theta energy: -130.890 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1726.194904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.194904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.994904 (E_RNA) where: Base-Base interactions energy: -1008.464 where: short stacking energy: -397.513 Base-Backbone interact. energy: 1.033 local terms energy: -432.563768 where: bonds (distance) C4'-P energy: -72.261 bonds (distance) P-C4' energy: -74.678 flat angles C4'-P-C4' energy: -94.631 flat angles P-C4'-P energy: -61.158 tors. eta vs tors. theta energy: -129.836 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1732.920687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.920687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.320687 (E_RNA) where: Base-Base interactions energy: -1049.775 where: short stacking energy: -402.350 Base-Backbone interact. energy: 6.902 local terms energy: -452.447519 where: bonds (distance) C4'-P energy: -80.340 bonds (distance) P-C4' energy: -91.703 flat angles C4'-P-C4' energy: -92.294 flat angles P-C4'-P energy: -55.088 tors. eta vs tors. theta energy: -133.022 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1661.948652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.948652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.748652 (E_RNA) where: Base-Base interactions energy: -965.589 where: short stacking energy: -419.229 Base-Backbone interact. energy: -2.522 local terms energy: -443.637366 where: bonds (distance) C4'-P energy: -78.359 bonds (distance) P-C4' energy: -80.641 flat angles C4'-P-C4' energy: -90.856 flat angles P-C4'-P energy: -62.841 tors. eta vs tors. theta energy: -130.941 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1542.634379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.634379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.834379 (E_RNA) where: Base-Base interactions energy: -862.003 where: short stacking energy: -361.407 Base-Backbone interact. energy: -1.825 local terms energy: -416.005898 where: bonds (distance) C4'-P energy: -72.462 bonds (distance) P-C4' energy: -91.556 flat angles C4'-P-C4' energy: -77.064 flat angles P-C4'-P energy: -52.210 tors. eta vs tors. theta energy: -122.715 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1516.550692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.550692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.550692 (E_RNA) where: Base-Base interactions energy: -858.375 where: short stacking energy: -355.461 Base-Backbone interact. energy: 0.968 local terms energy: -389.144321 where: bonds (distance) C4'-P energy: -69.995 bonds (distance) P-C4' energy: -68.376 flat angles C4'-P-C4' energy: -85.879 flat angles P-C4'-P energy: -58.180 tors. eta vs tors. theta energy: -106.714 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1354.280402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.280402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.880402 (E_RNA) where: Base-Base interactions energy: -740.150 where: short stacking energy: -289.478 Base-Backbone interact. energy: -2.235 local terms energy: -354.494718 where: bonds (distance) C4'-P energy: -73.412 bonds (distance) P-C4' energy: -67.758 flat angles C4'-P-C4' energy: -83.026 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -93.804 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1234.110841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.110841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.510841 (E_RNA) where: Base-Base interactions energy: -644.942 where: short stacking energy: -257.728 Base-Backbone interact. energy: -1.920 local terms energy: -340.648911 where: bonds (distance) C4'-P energy: -78.901 bonds (distance) P-C4' energy: -66.249 flat angles C4'-P-C4' energy: -74.949 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -82.412 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -944.665366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.665366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.065366 (E_RNA) where: Base-Base interactions energy: -479.217 where: short stacking energy: -173.668 Base-Backbone interact. energy: -2.370 local terms energy: -297.479180 where: bonds (distance) C4'-P energy: -67.922 bonds (distance) P-C4' energy: -78.684 flat angles C4'-P-C4' energy: -68.788 flat angles P-C4'-P energy: -46.268 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1859.264016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.264016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.464016 (E_RNA) where: Base-Base interactions energy: -1077.434 where: short stacking energy: -444.891 Base-Backbone interact. energy: -0.568 local terms energy: -482.462385 where: bonds (distance) C4'-P energy: -92.767 bonds (distance) P-C4' energy: -89.580 flat angles C4'-P-C4' energy: -97.759 flat angles P-C4'-P energy: -58.054 tors. eta vs tors. theta energy: -144.302 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1819.292462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.292462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.692462 (E_RNA) where: Base-Base interactions energy: -1054.529 where: short stacking energy: -433.997 Base-Backbone interact. energy: -3.159 local terms energy: -461.004441 where: bonds (distance) C4'-P energy: -76.220 bonds (distance) P-C4' energy: -85.793 flat angles C4'-P-C4' energy: -103.164 flat angles P-C4'-P energy: -55.952 tors. eta vs tors. theta energy: -139.875 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1718.000248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.000248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.600248 (E_RNA) where: Base-Base interactions energy: -971.071 where: short stacking energy: -387.814 Base-Backbone interact. energy: 4.577 local terms energy: -467.105989 where: bonds (distance) C4'-P energy: -83.769 bonds (distance) P-C4' energy: -89.308 flat angles C4'-P-C4' energy: -91.119 flat angles P-C4'-P energy: -64.006 tors. eta vs tors. theta energy: -138.905 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1730.631808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.631808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.431808 (E_RNA) where: Base-Base interactions energy: -1025.523 where: short stacking energy: -398.570 Base-Backbone interact. energy: 5.443 local terms energy: -442.351401 where: bonds (distance) C4'-P energy: -76.652 bonds (distance) P-C4' energy: -79.834 flat angles C4'-P-C4' energy: -100.080 flat angles P-C4'-P energy: -59.023 tors. eta vs tors. theta energy: -126.762 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1645.329312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.329312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.129312 (E_RNA) where: Base-Base interactions energy: -969.688 where: short stacking energy: -381.558 Base-Backbone interact. energy: 2.430 local terms energy: -418.871379 where: bonds (distance) C4'-P energy: -76.686 bonds (distance) P-C4' energy: -72.971 flat angles C4'-P-C4' energy: -85.192 flat angles P-C4'-P energy: -61.318 tors. eta vs tors. theta energy: -122.705 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1606.472035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.472035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.472035 (E_RNA) where: Base-Base interactions energy: -887.306 where: short stacking energy: -375.969 Base-Backbone interact. energy: 0.105 local terms energy: -431.270873 where: bonds (distance) C4'-P energy: -84.802 bonds (distance) P-C4' energy: -82.577 flat angles C4'-P-C4' energy: -93.267 flat angles P-C4'-P energy: -46.419 tors. eta vs tors. theta energy: -124.206 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1496.905947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.905947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.305947 (E_RNA) where: Base-Base interactions energy: -833.727 where: short stacking energy: -352.263 Base-Backbone interact. energy: -0.840 local terms energy: -388.739917 where: bonds (distance) C4'-P energy: -80.471 bonds (distance) P-C4' energy: -82.078 flat angles C4'-P-C4' energy: -71.992 flat angles P-C4'-P energy: -45.727 tors. eta vs tors. theta energy: -108.471 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1367.477360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.477360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.877360 (E_RNA) where: Base-Base interactions energy: -739.478 where: short stacking energy: -295.039 Base-Backbone interact. energy: -2.975 local terms energy: -360.424826 where: bonds (distance) C4'-P energy: -72.287 bonds (distance) P-C4' energy: -70.941 flat angles C4'-P-C4' energy: -86.092 flat angles P-C4'-P energy: -53.086 tors. eta vs tors. theta energy: -78.019 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1254.541597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.541597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.741597 (E_RNA) where: Base-Base interactions energy: -652.304 where: short stacking energy: -273.519 Base-Backbone interact. energy: 0.634 local terms energy: -367.071704 where: bonds (distance) C4'-P energy: -87.796 bonds (distance) P-C4' energy: -86.483 flat angles C4'-P-C4' energy: -64.004 flat angles P-C4'-P energy: -51.790 tors. eta vs tors. theta energy: -76.997 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -954.862753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.862753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.062753 (E_RNA) where: Base-Base interactions energy: -489.839 where: short stacking energy: -191.589 Base-Backbone interact. energy: -3.495 local terms energy: -288.729383 where: bonds (distance) C4'-P energy: -66.609 bonds (distance) P-C4' energy: -75.561 flat angles C4'-P-C4' energy: -76.423 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1857.199349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.199349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.999349 (E_RNA) where: Base-Base interactions energy: -1077.980 where: short stacking energy: -460.891 Base-Backbone interact. energy: 0.013 local terms energy: -475.032666 where: bonds (distance) C4'-P energy: -78.493 bonds (distance) P-C4' energy: -84.835 flat angles C4'-P-C4' energy: -106.992 flat angles P-C4'-P energy: -62.265 tors. eta vs tors. theta energy: -142.448 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1796.134992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.134992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.534992 (E_RNA) where: Base-Base interactions energy: -1056.836 where: short stacking energy: -438.004 Base-Backbone interact. energy: -0.392 local terms energy: -447.306208 where: bonds (distance) C4'-P energy: -80.309 bonds (distance) P-C4' energy: -73.348 flat angles C4'-P-C4' energy: -99.724 flat angles P-C4'-P energy: -54.730 tors. eta vs tors. theta energy: -139.196 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1770.755455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.755455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.555455 (E_RNA) where: Base-Base interactions energy: -1041.964 where: short stacking energy: -411.211 Base-Backbone interact. energy: -3.251 local terms energy: -457.339876 where: bonds (distance) C4'-P energy: -80.517 bonds (distance) P-C4' energy: -96.610 flat angles C4'-P-C4' energy: -92.380 flat angles P-C4'-P energy: -55.884 tors. eta vs tors. theta energy: -131.950 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1676.084452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.084452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.484452 (E_RNA) where: Base-Base interactions energy: -922.738 where: short stacking energy: -360.614 Base-Backbone interact. energy: -0.131 local terms energy: -461.616030 where: bonds (distance) C4'-P energy: -100.504 bonds (distance) P-C4' energy: -93.095 flat angles C4'-P-C4' energy: -100.779 flat angles P-C4'-P energy: -45.807 tors. eta vs tors. theta energy: -121.432 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1657.471046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.471046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.471046 (E_RNA) where: Base-Base interactions energy: -975.530 where: short stacking energy: -399.412 Base-Backbone interact. energy: 1.716 local terms energy: -431.656832 where: bonds (distance) C4'-P energy: -67.653 bonds (distance) P-C4' energy: -89.101 flat angles C4'-P-C4' energy: -89.493 flat angles P-C4'-P energy: -64.373 tors. eta vs tors. theta energy: -121.037 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1528.795744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.795744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.195744 (E_RNA) where: Base-Base interactions energy: -842.641 where: short stacking energy: -340.024 Base-Backbone interact. energy: -0.429 local terms energy: -412.126213 where: bonds (distance) C4'-P energy: -80.031 bonds (distance) P-C4' energy: -77.443 flat angles C4'-P-C4' energy: -83.212 flat angles P-C4'-P energy: -57.393 tors. eta vs tors. theta energy: -114.046 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1453.504387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.504387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.304387 (E_RNA) where: Base-Base interactions energy: -810.895 where: short stacking energy: -310.928 Base-Backbone interact. energy: -2.112 local terms energy: -399.297337 where: bonds (distance) C4'-P energy: -85.712 bonds (distance) P-C4' energy: -72.934 flat angles C4'-P-C4' energy: -84.514 flat angles P-C4'-P energy: -60.688 tors. eta vs tors. theta energy: -95.449 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1331.700669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.700669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.100669 (E_RNA) where: Base-Base interactions energy: -736.616 where: short stacking energy: -297.534 Base-Backbone interact. energy: -1.521 local terms energy: -337.964025 where: bonds (distance) C4'-P energy: -63.021 bonds (distance) P-C4' energy: -81.608 flat angles C4'-P-C4' energy: -70.412 flat angles P-C4'-P energy: -42.342 tors. eta vs tors. theta energy: -80.582 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1256.675137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.675137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.675137 (E_RNA) where: Base-Base interactions energy: -678.868 where: short stacking energy: -269.921 Base-Backbone interact. energy: 1.096 local terms energy: -335.903011 where: bonds (distance) C4'-P energy: -61.874 bonds (distance) P-C4' energy: -82.343 flat angles C4'-P-C4' energy: -69.881 flat angles P-C4'-P energy: -53.009 tors. eta vs tors. theta energy: -68.796 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -978.641702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.641702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.241702 (E_RNA) where: Base-Base interactions energy: -520.408 where: short stacking energy: -212.613 Base-Backbone interact. energy: 3.776 local terms energy: -303.609147 where: bonds (distance) C4'-P energy: -66.079 bonds (distance) P-C4' energy: -77.730 flat angles C4'-P-C4' energy: -73.828 flat angles P-C4'-P energy: -37.882 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1864.408324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.408324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.808324 (E_RNA) where: Base-Base interactions energy: -1081.035 where: short stacking energy: -440.661 Base-Backbone interact. energy: -2.621 local terms energy: -480.152460 where: bonds (distance) C4'-P energy: -90.444 bonds (distance) P-C4' energy: -80.121 flat angles C4'-P-C4' energy: -95.207 flat angles P-C4'-P energy: -69.857 tors. eta vs tors. theta energy: -144.523 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1803.156373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.156373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.356373 (E_RNA) where: Base-Base interactions energy: -1055.419 where: short stacking energy: -417.106 Base-Backbone interact. energy: -0.884 local terms energy: -466.053914 where: bonds (distance) C4'-P energy: -82.868 bonds (distance) P-C4' energy: -79.387 flat angles C4'-P-C4' energy: -99.353 flat angles P-C4'-P energy: -70.883 tors. eta vs tors. theta energy: -133.563 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1762.542320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.542320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.542320 (E_RNA) where: Base-Base interactions energy: -991.172 where: short stacking energy: -422.651 Base-Backbone interact. energy: 0.497 local terms energy: -474.868043 where: bonds (distance) C4'-P energy: -87.590 bonds (distance) P-C4' energy: -98.739 flat angles C4'-P-C4' energy: -93.882 flat angles P-C4'-P energy: -58.516 tors. eta vs tors. theta energy: -136.141 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1661.435968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.435968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.835968 (E_RNA) where: Base-Base interactions energy: -960.744 where: short stacking energy: -368.734 Base-Backbone interact. energy: 2.780 local terms energy: -429.872115 where: bonds (distance) C4'-P energy: -77.338 bonds (distance) P-C4' energy: -81.647 flat angles C4'-P-C4' energy: -85.775 flat angles P-C4'-P energy: -56.847 tors. eta vs tors. theta energy: -128.265 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1658.841816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.841816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.641816 (E_RNA) where: Base-Base interactions energy: -970.622 where: short stacking energy: -390.696 Base-Backbone interact. energy: -0.309 local terms energy: -428.710530 where: bonds (distance) C4'-P energy: -73.809 bonds (distance) P-C4' energy: -90.016 flat angles C4'-P-C4' energy: -77.571 flat angles P-C4'-P energy: -61.918 tors. eta vs tors. theta energy: -125.396 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1548.878441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.878441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.678441 (E_RNA) where: Base-Base interactions energy: -872.562 where: short stacking energy: -385.267 Base-Backbone interact. energy: -2.526 local terms energy: -405.590344 where: bonds (distance) C4'-P energy: -70.672 bonds (distance) P-C4' energy: -78.010 flat angles C4'-P-C4' energy: -83.684 flat angles P-C4'-P energy: -57.418 tors. eta vs tors. theta energy: -115.806 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1469.151209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.151209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.951209 (E_RNA) where: Base-Base interactions energy: -808.622 where: short stacking energy: -316.727 Base-Backbone interact. energy: -0.574 local terms energy: -391.754620 where: bonds (distance) C4'-P energy: -87.316 bonds (distance) P-C4' energy: -70.807 flat angles C4'-P-C4' energy: -85.328 flat angles P-C4'-P energy: -43.531 tors. eta vs tors. theta energy: -104.772 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1343.573821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.573821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.573821 (E_RNA) where: Base-Base interactions energy: -706.271 where: short stacking energy: -273.660 Base-Backbone interact. energy: -0.664 local terms energy: -366.639203 where: bonds (distance) C4'-P energy: -80.750 bonds (distance) P-C4' energy: -80.367 flat angles C4'-P-C4' energy: -74.314 flat angles P-C4'-P energy: -46.366 tors. eta vs tors. theta energy: -84.843 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1312.042792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.042792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.242792 (E_RNA) where: Base-Base interactions energy: -730.715 where: short stacking energy: -281.819 Base-Backbone interact. energy: -1.447 local terms energy: -344.080651 where: bonds (distance) C4'-P energy: -72.293 bonds (distance) P-C4' energy: -73.110 flat angles C4'-P-C4' energy: -71.883 flat angles P-C4'-P energy: -44.102 tors. eta vs tors. theta energy: -82.692 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -915.239646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.239646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.839646 (E_RNA) where: Base-Base interactions energy: -479.560 where: short stacking energy: -203.948 Base-Backbone interact. energy: 0.724 local terms energy: -287.003367 where: bonds (distance) C4'-P energy: -68.594 bonds (distance) P-C4' energy: -79.861 flat angles C4'-P-C4' energy: -71.592 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -28.436 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1858.054084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.054084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.054084 (E_RNA) where: Base-Base interactions energy: -1081.383 where: short stacking energy: -436.015 Base-Backbone interact. energy: -1.449 local terms energy: -487.221782 where: bonds (distance) C4'-P energy: -85.158 bonds (distance) P-C4' energy: -94.308 flat angles C4'-P-C4' energy: -97.138 flat angles P-C4'-P energy: -68.602 tors. eta vs tors. theta energy: -142.016 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1821.262508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.262508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.662508 (E_RNA) where: Base-Base interactions energy: -1059.072 where: short stacking energy: -419.970 Base-Backbone interact. energy: 0.416 local terms energy: -480.006737 where: bonds (distance) C4'-P energy: -89.274 bonds (distance) P-C4' energy: -94.254 flat angles C4'-P-C4' energy: -100.324 flat angles P-C4'-P energy: -66.130 tors. eta vs tors. theta energy: -130.026 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1757.762873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.762873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.562873 (E_RNA) where: Base-Base interactions energy: -1010.993 where: short stacking energy: -396.077 Base-Backbone interact. energy: -2.140 local terms energy: -449.429763 where: bonds (distance) C4'-P energy: -83.462 bonds (distance) P-C4' energy: -78.050 flat angles C4'-P-C4' energy: -96.884 flat angles P-C4'-P energy: -56.634 tors. eta vs tors. theta energy: -134.399 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1680.690047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.690047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.690047 (E_RNA) where: Base-Base interactions energy: -976.582 where: short stacking energy: -392.544 Base-Backbone interact. energy: 1.291 local terms energy: -444.398623 where: bonds (distance) C4'-P energy: -83.703 bonds (distance) P-C4' energy: -82.233 flat angles C4'-P-C4' energy: -91.399 flat angles P-C4'-P energy: -62.319 tors. eta vs tors. theta energy: -124.744 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1675.722650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.722650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.122650 (E_RNA) where: Base-Base interactions energy: -1006.825 where: short stacking energy: -410.892 Base-Backbone interact. energy: 0.660 local terms energy: -422.957302 where: bonds (distance) C4'-P energy: -65.629 bonds (distance) P-C4' energy: -74.960 flat angles C4'-P-C4' energy: -95.359 flat angles P-C4'-P energy: -62.117 tors. eta vs tors. theta energy: -124.892 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1566.867562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.867562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.267562 (E_RNA) where: Base-Base interactions energy: -889.881 where: short stacking energy: -370.943 Base-Backbone interact. energy: -0.324 local terms energy: -412.062681 where: bonds (distance) C4'-P energy: -84.038 bonds (distance) P-C4' energy: -76.341 flat angles C4'-P-C4' energy: -89.454 flat angles P-C4'-P energy: -49.370 tors. eta vs tors. theta energy: -112.860 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1491.277410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.277410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.677410 (E_RNA) where: Base-Base interactions energy: -797.959 where: short stacking energy: -312.631 Base-Backbone interact. energy: -1.373 local terms energy: -418.345144 where: bonds (distance) C4'-P energy: -89.349 bonds (distance) P-C4' energy: -78.897 flat angles C4'-P-C4' energy: -80.347 flat angles P-C4'-P energy: -58.178 tors. eta vs tors. theta energy: -111.574 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1349.338751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.338751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.538751 (E_RNA) where: Base-Base interactions energy: -746.448 where: short stacking energy: -310.450 Base-Backbone interact. energy: 0.518 local terms energy: -358.609117 where: bonds (distance) C4'-P energy: -69.948 bonds (distance) P-C4' energy: -70.582 flat angles C4'-P-C4' energy: -80.325 flat angles P-C4'-P energy: -45.031 tors. eta vs tors. theta energy: -92.723 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1341.944459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.944459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.944459 (E_RNA) where: Base-Base interactions energy: -732.723 where: short stacking energy: -281.008 Base-Backbone interact. energy: -1.065 local terms energy: -356.156259 where: bonds (distance) C4'-P energy: -69.407 bonds (distance) P-C4' energy: -75.642 flat angles C4'-P-C4' energy: -88.348 flat angles P-C4'-P energy: -45.520 tors. eta vs tors. theta energy: -77.240 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -936.796736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.796736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.196736 (E_RNA) where: Base-Base interactions energy: -483.903 where: short stacking energy: -204.850 Base-Backbone interact. energy: -1.493 local terms energy: -294.801365 where: bonds (distance) C4'-P energy: -81.356 bonds (distance) P-C4' energy: -67.497 flat angles C4'-P-C4' energy: -69.355 flat angles P-C4'-P energy: -40.484 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1837.258538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.258538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.458538 (E_RNA) where: Base-Base interactions energy: -1062.158 where: short stacking energy: -446.311 Base-Backbone interact. energy: -0.705 local terms energy: -475.595704 where: bonds (distance) C4'-P energy: -89.279 bonds (distance) P-C4' energy: -92.348 flat angles C4'-P-C4' energy: -89.244 flat angles P-C4'-P energy: -64.367 tors. eta vs tors. theta energy: -140.358 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1805.323399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.323399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.123399 (E_RNA) where: Base-Base interactions energy: -1025.643 where: short stacking energy: -422.272 Base-Backbone interact. energy: -1.662 local terms energy: -482.818113 where: bonds (distance) C4'-P energy: -83.266 bonds (distance) P-C4' energy: -89.548 flat angles C4'-P-C4' energy: -102.457 flat angles P-C4'-P energy: -76.854 tors. eta vs tors. theta energy: -130.694 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1780.518592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.518592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.918592 (E_RNA) where: Base-Base interactions energy: -1022.534 where: short stacking energy: -412.592 Base-Backbone interact. energy: -1.601 local terms energy: -455.782997 where: bonds (distance) C4'-P energy: -83.880 bonds (distance) P-C4' energy: -66.097 flat angles C4'-P-C4' energy: -108.747 flat angles P-C4'-P energy: -56.459 tors. eta vs tors. theta energy: -140.600 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1667.903428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.903428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.103428 (E_RNA) where: Base-Base interactions energy: -965.174 where: short stacking energy: -407.187 Base-Backbone interact. energy: -0.748 local terms energy: -439.181592 where: bonds (distance) C4'-P energy: -77.889 bonds (distance) P-C4' energy: -79.339 flat angles C4'-P-C4' energy: -92.590 flat angles P-C4'-P energy: -56.049 tors. eta vs tors. theta energy: -133.315 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1641.539963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.539963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.739963 (E_RNA) where: Base-Base interactions energy: -954.421 where: short stacking energy: -392.542 Base-Backbone interact. energy: -3.635 local terms energy: -429.684012 where: bonds (distance) C4'-P energy: -88.392 bonds (distance) P-C4' energy: -83.739 flat angles C4'-P-C4' energy: -82.058 flat angles P-C4'-P energy: -52.685 tors. eta vs tors. theta energy: -122.811 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1549.161533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.161533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.161533 (E_RNA) where: Base-Base interactions energy: -854.466 where: short stacking energy: -358.289 Base-Backbone interact. energy: -3.259 local terms energy: -421.436637 where: bonds (distance) C4'-P energy: -76.392 bonds (distance) P-C4' energy: -84.251 flat angles C4'-P-C4' energy: -89.712 flat angles P-C4'-P energy: -58.486 tors. eta vs tors. theta energy: -112.596 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1530.284292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.284292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.484292 (E_RNA) where: Base-Base interactions energy: -873.452 where: short stacking energy: -347.273 Base-Backbone interact. energy: -0.499 local terms energy: -402.533840 where: bonds (distance) C4'-P energy: -76.573 bonds (distance) P-C4' energy: -70.435 flat angles C4'-P-C4' energy: -88.759 flat angles P-C4'-P energy: -56.228 tors. eta vs tors. theta energy: -110.539 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1353.778194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.778194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.378194 (E_RNA) where: Base-Base interactions energy: -757.610 where: short stacking energy: -314.094 Base-Backbone interact. energy: -1.194 local terms energy: -328.574288 where: bonds (distance) C4'-P energy: -56.538 bonds (distance) P-C4' energy: -56.699 flat angles C4'-P-C4' energy: -77.780 flat angles P-C4'-P energy: -40.714 tors. eta vs tors. theta energy: -96.843 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1303.569396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.569396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.569396 (E_RNA) where: Base-Base interactions energy: -709.599 where: short stacking energy: -264.379 Base-Backbone interact. energy: -1.820 local terms energy: -349.150219 where: bonds (distance) C4'-P energy: -82.192 bonds (distance) P-C4' energy: -63.751 flat angles C4'-P-C4' energy: -73.506 flat angles P-C4'-P energy: -49.444 tors. eta vs tors. theta energy: -80.258 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -900.208781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.208781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.808781 (E_RNA) where: Base-Base interactions energy: -475.440 where: short stacking energy: -197.439 Base-Backbone interact. energy: -1.489 local terms energy: -273.879467 where: bonds (distance) C4'-P energy: -68.811 bonds (distance) P-C4' energy: -74.143 flat angles C4'-P-C4' energy: -67.114 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -25.082 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1844.952630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.952630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.952630 (E_RNA) where: Base-Base interactions energy: -1079.996 where: short stacking energy: -442.684 Base-Backbone interact. energy: 2.157 local terms energy: -470.114151 where: bonds (distance) C4'-P energy: -94.127 bonds (distance) P-C4' energy: -86.024 flat angles C4'-P-C4' energy: -92.267 flat angles P-C4'-P energy: -59.141 tors. eta vs tors. theta energy: -138.555 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1827.505734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.505734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.105734 (E_RNA) where: Base-Base interactions energy: -1067.155 where: short stacking energy: -429.133 Base-Backbone interact. energy: -3.835 local terms energy: -472.115880 where: bonds (distance) C4'-P energy: -88.019 bonds (distance) P-C4' energy: -86.004 flat angles C4'-P-C4' energy: -93.898 flat angles P-C4'-P energy: -72.588 tors. eta vs tors. theta energy: -131.606 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1785.347641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.347641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.347641 (E_RNA) where: Base-Base interactions energy: -1011.473 where: short stacking energy: -436.814 Base-Backbone interact. energy: -0.139 local terms energy: -476.735471 where: bonds (distance) C4'-P energy: -79.273 bonds (distance) P-C4' energy: -81.267 flat angles C4'-P-C4' energy: -99.007 flat angles P-C4'-P energy: -75.433 tors. eta vs tors. theta energy: -141.755 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1693.730840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.730840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.930840 (E_RNA) where: Base-Base interactions energy: -976.382 where: short stacking energy: -410.316 Base-Backbone interact. energy: 3.583 local terms energy: -440.131893 where: bonds (distance) C4'-P energy: -82.949 bonds (distance) P-C4' energy: -76.774 flat angles C4'-P-C4' energy: -93.331 flat angles P-C4'-P energy: -52.590 tors. eta vs tors. theta energy: -134.489 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1668.718893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.718893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.518893 (E_RNA) where: Base-Base interactions energy: -977.249 where: short stacking energy: -405.779 Base-Backbone interact. energy: -2.343 local terms energy: -438.926936 where: bonds (distance) C4'-P energy: -78.550 bonds (distance) P-C4' energy: -87.508 flat angles C4'-P-C4' energy: -88.764 flat angles P-C4'-P energy: -53.689 tors. eta vs tors. theta energy: -130.416 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1538.821850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.821850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.821850 (E_RNA) where: Base-Base interactions energy: -851.896 where: short stacking energy: -344.049 Base-Backbone interact. energy: 1.768 local terms energy: -418.693909 where: bonds (distance) C4'-P energy: -87.243 bonds (distance) P-C4' energy: -79.183 flat angles C4'-P-C4' energy: -84.544 flat angles P-C4'-P energy: -62.800 tors. eta vs tors. theta energy: -104.923 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1497.507195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.507195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.107195 (E_RNA) where: Base-Base interactions energy: -844.224 where: short stacking energy: -328.247 Base-Backbone interact. energy: -0.964 local terms energy: -376.919846 where: bonds (distance) C4'-P energy: -80.068 bonds (distance) P-C4' energy: -67.467 flat angles C4'-P-C4' energy: -88.554 flat angles P-C4'-P energy: -41.675 tors. eta vs tors. theta energy: -99.156 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1372.885687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.885687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.885687 (E_RNA) where: Base-Base interactions energy: -751.466 where: short stacking energy: -314.370 Base-Backbone interact. energy: 0.916 local terms energy: -361.336233 where: bonds (distance) C4'-P energy: -60.971 bonds (distance) P-C4' energy: -74.337 flat angles C4'-P-C4' energy: -90.649 flat angles P-C4'-P energy: -48.245 tors. eta vs tors. theta energy: -87.134 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1274.066399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.066399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.866399 (E_RNA) where: Base-Base interactions energy: -687.340 where: short stacking energy: -266.472 Base-Backbone interact. energy: -4.362 local terms energy: -305.164533 where: bonds (distance) C4'-P energy: -65.180 bonds (distance) P-C4' energy: -63.496 flat angles C4'-P-C4' energy: -77.167 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -72.477 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -842.468624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.468624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.468624 (E_RNA) where: Base-Base interactions energy: -435.275 where: short stacking energy: -177.323 Base-Backbone interact. energy: -0.352 local terms energy: -262.841303 where: bonds (distance) C4'-P energy: -68.321 bonds (distance) P-C4' energy: -65.289 flat angles C4'-P-C4' energy: -60.854 flat angles P-C4'-P energy: -39.505 tors. eta vs tors. theta energy: -28.873 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1864.357456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.357456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.157456 (E_RNA) where: Base-Base interactions energy: -1080.154 where: short stacking energy: -443.342 Base-Backbone interact. energy: 0.766 local terms energy: -498.769822 where: bonds (distance) C4'-P energy: -88.201 bonds (distance) P-C4' energy: -93.489 flat angles C4'-P-C4' energy: -104.586 flat angles P-C4'-P energy: -64.910 tors. eta vs tors. theta energy: -147.584 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1798.102824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.102824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.902824 (E_RNA) where: Base-Base interactions energy: -1064.211 where: short stacking energy: -416.767 Base-Backbone interact. energy: -1.044 local terms energy: -446.647695 where: bonds (distance) C4'-P energy: -77.020 bonds (distance) P-C4' energy: -89.221 flat angles C4'-P-C4' energy: -89.878 flat angles P-C4'-P energy: -70.016 tors. eta vs tors. theta energy: -120.514 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1756.260893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.260893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.060893 (E_RNA) where: Base-Base interactions energy: -991.110 where: short stacking energy: -407.447 Base-Backbone interact. energy: -0.940 local terms energy: -469.011446 where: bonds (distance) C4'-P energy: -82.240 bonds (distance) P-C4' energy: -88.295 flat angles C4'-P-C4' energy: -94.830 flat angles P-C4'-P energy: -70.729 tors. eta vs tors. theta energy: -132.917 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1708.182591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.182591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.182591 (E_RNA) where: Base-Base interactions energy: -977.252 where: short stacking energy: -389.164 Base-Backbone interact. energy: 0.966 local terms energy: -452.896319 where: bonds (distance) C4'-P energy: -77.078 bonds (distance) P-C4' energy: -93.705 flat angles C4'-P-C4' energy: -83.677 flat angles P-C4'-P energy: -60.183 tors. eta vs tors. theta energy: -138.253 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1644.572530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.572530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.972530 (E_RNA) where: Base-Base interactions energy: -938.901 where: short stacking energy: -391.039 Base-Backbone interact. energy: -1.650 local terms energy: -448.421978 where: bonds (distance) C4'-P energy: -80.383 bonds (distance) P-C4' energy: -80.028 flat angles C4'-P-C4' energy: -90.904 flat angles P-C4'-P energy: -53.089 tors. eta vs tors. theta energy: -144.018 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1543.743010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.743010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.543010 (E_RNA) where: Base-Base interactions energy: -858.037 where: short stacking energy: -354.368 Base-Backbone interact. energy: -0.579 local terms energy: -425.927088 where: bonds (distance) C4'-P energy: -80.313 bonds (distance) P-C4' energy: -84.006 flat angles C4'-P-C4' energy: -86.452 flat angles P-C4'-P energy: -55.271 tors. eta vs tors. theta energy: -119.885 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1492.114275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.114275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.114275 (E_RNA) where: Base-Base interactions energy: -843.855 where: short stacking energy: -330.586 Base-Backbone interact. energy: -0.744 local terms energy: -386.514870 where: bonds (distance) C4'-P energy: -62.854 bonds (distance) P-C4' energy: -78.561 flat angles C4'-P-C4' energy: -80.001 flat angles P-C4'-P energy: -49.445 tors. eta vs tors. theta energy: -115.654 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1403.057822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.057822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.657822 (E_RNA) where: Base-Base interactions energy: -746.979 where: short stacking energy: -314.918 Base-Backbone interact. energy: 0.911 local terms energy: -417.589028 where: bonds (distance) C4'-P energy: -78.582 bonds (distance) P-C4' energy: -88.588 flat angles C4'-P-C4' energy: -89.014 flat angles P-C4'-P energy: -66.122 tors. eta vs tors. theta energy: -95.282 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1249.848257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.848257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.648257 (E_RNA) where: Base-Base interactions energy: -662.135 where: short stacking energy: -266.182 Base-Backbone interact. energy: -1.922 local terms energy: -317.591820 where: bonds (distance) C4'-P energy: -71.461 bonds (distance) P-C4' energy: -65.954 flat angles C4'-P-C4' energy: -62.620 flat angles P-C4'-P energy: -46.695 tors. eta vs tors. theta energy: -70.861 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -891.941093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.941093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.741093 (E_RNA) where: Base-Base interactions energy: -461.998 where: short stacking energy: -210.641 Base-Backbone interact. energy: 2.812 local terms energy: -281.554410 where: bonds (distance) C4'-P energy: -73.699 bonds (distance) P-C4' energy: -70.497 flat angles C4'-P-C4' energy: -51.004 flat angles P-C4'-P energy: -44.757 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1863.344190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.344190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.344190 (E_RNA) where: Base-Base interactions energy: -1068.919 where: short stacking energy: -452.402 Base-Backbone interact. energy: 0.297 local terms energy: -506.722783 where: bonds (distance) C4'-P energy: -87.143 bonds (distance) P-C4' energy: -89.790 flat angles C4'-P-C4' energy: -100.734 flat angles P-C4'-P energy: -81.450 tors. eta vs tors. theta energy: -147.607 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1808.701300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.701300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.701300 (E_RNA) where: Base-Base interactions energy: -1062.700 where: short stacking energy: -422.403 Base-Backbone interact. energy: -3.531 local terms energy: -463.471076 where: bonds (distance) C4'-P energy: -80.024 bonds (distance) P-C4' energy: -92.072 flat angles C4'-P-C4' energy: -104.207 flat angles P-C4'-P energy: -52.734 tors. eta vs tors. theta energy: -134.435 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1777.870904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.870904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.070904 (E_RNA) where: Base-Base interactions energy: -1014.038 where: short stacking energy: -411.662 Base-Backbone interact. energy: -0.941 local terms energy: -473.091340 where: bonds (distance) C4'-P energy: -86.241 bonds (distance) P-C4' energy: -88.467 flat angles C4'-P-C4' energy: -94.638 flat angles P-C4'-P energy: -67.907 tors. eta vs tors. theta energy: -135.838 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1705.718702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.718702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.318702 (E_RNA) where: Base-Base interactions energy: -966.045 where: short stacking energy: -410.396 Base-Backbone interact. energy: -1.707 local terms energy: -462.566981 where: bonds (distance) C4'-P energy: -82.994 bonds (distance) P-C4' energy: -83.954 flat angles C4'-P-C4' energy: -102.780 flat angles P-C4'-P energy: -50.840 tors. eta vs tors. theta energy: -142.000 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1635.086243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.086243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.286243 (E_RNA) where: Base-Base interactions energy: -942.337 where: short stacking energy: -386.740 Base-Backbone interact. energy: -0.906 local terms energy: -438.042441 where: bonds (distance) C4'-P energy: -80.744 bonds (distance) P-C4' energy: -73.646 flat angles C4'-P-C4' energy: -80.403 flat angles P-C4'-P energy: -76.636 tors. eta vs tors. theta energy: -126.613 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1547.728474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.728474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.528474 (E_RNA) where: Base-Base interactions energy: -872.266 where: short stacking energy: -357.991 Base-Backbone interact. energy: -1.146 local terms energy: -406.116320 where: bonds (distance) C4'-P energy: -75.561 bonds (distance) P-C4' energy: -82.221 flat angles C4'-P-C4' energy: -92.283 flat angles P-C4'-P energy: -43.088 tors. eta vs tors. theta energy: -112.963 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1492.241111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.241111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.241111 (E_RNA) where: Base-Base interactions energy: -838.585 where: short stacking energy: -341.038 Base-Backbone interact. energy: -1.969 local terms energy: -390.686762 where: bonds (distance) C4'-P energy: -80.432 bonds (distance) P-C4' energy: -73.179 flat angles C4'-P-C4' energy: -79.278 flat angles P-C4'-P energy: -59.135 tors. eta vs tors. theta energy: -98.663 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1446.899150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.899150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.899150 (E_RNA) where: Base-Base interactions energy: -797.766 where: short stacking energy: -332.813 Base-Backbone interact. energy: -0.101 local terms energy: -388.031626 where: bonds (distance) C4'-P energy: -73.330 bonds (distance) P-C4' energy: -79.152 flat angles C4'-P-C4' energy: -60.691 flat angles P-C4'-P energy: -54.706 tors. eta vs tors. theta energy: -120.153 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1310.750644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.750644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.950644 (E_RNA) where: Base-Base interactions energy: -714.951 where: short stacking energy: -296.837 Base-Backbone interact. energy: 0.310 local terms energy: -342.309274 where: bonds (distance) C4'-P energy: -60.212 bonds (distance) P-C4' energy: -81.558 flat angles C4'-P-C4' energy: -82.474 flat angles P-C4'-P energy: -48.880 tors. eta vs tors. theta energy: -69.185 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -946.521849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.521849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.121849 (E_RNA) where: Base-Base interactions energy: -479.324 where: short stacking energy: -180.765 Base-Backbone interact. energy: 2.279 local terms energy: -293.076343 where: bonds (distance) C4'-P energy: -55.165 bonds (distance) P-C4' energy: -85.964 flat angles C4'-P-C4' energy: -79.233 flat angles P-C4'-P energy: -44.745 tors. eta vs tors. theta energy: -27.970 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1893.178358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.178358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.378358 (E_RNA) where: Base-Base interactions energy: -1091.529 where: short stacking energy: -463.976 Base-Backbone interact. energy: -0.984 local terms energy: -501.865532 where: bonds (distance) C4'-P energy: -81.840 bonds (distance) P-C4' energy: -97.446 flat angles C4'-P-C4' energy: -99.396 flat angles P-C4'-P energy: -75.535 tors. eta vs tors. theta energy: -147.650 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1793.993333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.993333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.593333 (E_RNA) where: Base-Base interactions energy: -1014.920 where: short stacking energy: -420.481 Base-Backbone interact. energy: -0.003 local terms energy: -476.670038 where: bonds (distance) C4'-P energy: -86.004 bonds (distance) P-C4' energy: -89.828 flat angles C4'-P-C4' energy: -99.517 flat angles P-C4'-P energy: -64.689 tors. eta vs tors. theta energy: -136.632 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1784.305506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.305506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.105506 (E_RNA) where: Base-Base interactions energy: -1070.652 where: short stacking energy: -438.575 Base-Backbone interact. energy: -2.162 local terms energy: -434.291658 where: bonds (distance) C4'-P energy: -58.165 bonds (distance) P-C4' energy: -89.174 flat angles C4'-P-C4' energy: -100.444 flat angles P-C4'-P energy: -46.183 tors. eta vs tors. theta energy: -140.325 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1706.794388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.794388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.194388 (E_RNA) where: Base-Base interactions energy: -972.299 where: short stacking energy: -412.400 Base-Backbone interact. energy: 4.831 local terms energy: -456.726075 where: bonds (distance) C4'-P energy: -74.143 bonds (distance) P-C4' energy: -82.474 flat angles C4'-P-C4' energy: -90.177 flat angles P-C4'-P energy: -71.665 tors. eta vs tors. theta energy: -138.268 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1689.764730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.764730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.964730 (E_RNA) where: Base-Base interactions energy: -990.992 where: short stacking energy: -413.240 Base-Backbone interact. energy: -1.323 local terms energy: -434.650076 where: bonds (distance) C4'-P energy: -75.513 bonds (distance) P-C4' energy: -83.534 flat angles C4'-P-C4' energy: -91.620 flat angles P-C4'-P energy: -57.783 tors. eta vs tors. theta energy: -126.200 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1561.902747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.902747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.902747 (E_RNA) where: Base-Base interactions energy: -870.246 where: short stacking energy: -375.411 Base-Backbone interact. energy: 2.339 local terms energy: -432.995324 where: bonds (distance) C4'-P energy: -81.583 bonds (distance) P-C4' energy: -86.667 flat angles C4'-P-C4' energy: -87.604 flat angles P-C4'-P energy: -61.377 tors. eta vs tors. theta energy: -115.765 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1477.496241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.496241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.496241 (E_RNA) where: Base-Base interactions energy: -803.662 where: short stacking energy: -347.120 Base-Backbone interact. energy: -0.893 local terms energy: -402.940623 where: bonds (distance) C4'-P energy: -65.537 bonds (distance) P-C4' energy: -84.591 flat angles C4'-P-C4' energy: -96.143 flat angles P-C4'-P energy: -47.513 tors. eta vs tors. theta energy: -109.156 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1475.557497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.557497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.357497 (E_RNA) where: Base-Base interactions energy: -834.285 where: short stacking energy: -333.127 Base-Backbone interact. energy: -1.209 local terms energy: -398.862970 where: bonds (distance) C4'-P energy: -82.821 bonds (distance) P-C4' energy: -77.148 flat angles C4'-P-C4' energy: -79.830 flat angles P-C4'-P energy: -54.625 tors. eta vs tors. theta energy: -104.439 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1299.115593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.115593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.315593 (E_RNA) where: Base-Base interactions energy: -682.824 where: short stacking energy: -275.975 Base-Backbone interact. energy: 0.724 local terms energy: -354.215056 where: bonds (distance) C4'-P energy: -73.388 bonds (distance) P-C4' energy: -75.119 flat angles C4'-P-C4' energy: -82.350 flat angles P-C4'-P energy: -54.157 tors. eta vs tors. theta energy: -69.200 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -923.125297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.125297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.725297 (E_RNA) where: Base-Base interactions energy: -462.015 where: short stacking energy: -200.437 Base-Backbone interact. energy: -0.747 local terms energy: -292.963054 where: bonds (distance) C4'-P energy: -67.836 bonds (distance) P-C4' energy: -73.870 flat angles C4'-P-C4' energy: -71.285 flat angles P-C4'-P energy: -39.450 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1893.535970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.535970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.135970 (E_RNA) where: Base-Base interactions energy: -1099.045 where: short stacking energy: -476.961 Base-Backbone interact. energy: -0.728 local terms energy: -491.363887 where: bonds (distance) C4'-P energy: -82.256 bonds (distance) P-C4' energy: -90.029 flat angles C4'-P-C4' energy: -101.589 flat angles P-C4'-P energy: -73.382 tors. eta vs tors. theta energy: -144.107 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1802.508749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.508749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.108749 (E_RNA) where: Base-Base interactions energy: -1063.142 where: short stacking energy: -437.622 Base-Backbone interact. energy: -2.759 local terms energy: -452.208420 where: bonds (distance) C4'-P energy: -73.487 bonds (distance) P-C4' energy: -73.884 flat angles C4'-P-C4' energy: -97.653 flat angles P-C4'-P energy: -62.000 tors. eta vs tors. theta energy: -145.184 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1792.779475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.779475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.579475 (E_RNA) where: Base-Base interactions energy: -1070.555 where: short stacking energy: -428.005 Base-Backbone interact. energy: 1.154 local terms energy: -464.178097 where: bonds (distance) C4'-P energy: -77.411 bonds (distance) P-C4' energy: -89.464 flat angles C4'-P-C4' energy: -107.006 flat angles P-C4'-P energy: -62.471 tors. eta vs tors. theta energy: -127.826 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1695.616547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.616547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.216547 (E_RNA) where: Base-Base interactions energy: -955.449 where: short stacking energy: -409.471 Base-Backbone interact. energy: 1.322 local terms energy: -457.089935 where: bonds (distance) C4'-P energy: -74.154 bonds (distance) P-C4' energy: -85.758 flat angles C4'-P-C4' energy: -102.433 flat angles P-C4'-P energy: -63.421 tors. eta vs tors. theta energy: -131.325 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1649.201209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.201209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.401209 (E_RNA) where: Base-Base interactions energy: -945.075 where: short stacking energy: -387.820 Base-Backbone interact. energy: 0.631 local terms energy: -450.957211 where: bonds (distance) C4'-P energy: -74.995 bonds (distance) P-C4' energy: -93.101 flat angles C4'-P-C4' energy: -94.473 flat angles P-C4'-P energy: -60.921 tors. eta vs tors. theta energy: -127.467 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1536.359307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.359307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.759307 (E_RNA) where: Base-Base interactions energy: -850.597 where: short stacking energy: -337.935 Base-Backbone interact. energy: 0.190 local terms energy: -421.351494 where: bonds (distance) C4'-P energy: -79.004 bonds (distance) P-C4' energy: -83.031 flat angles C4'-P-C4' energy: -83.911 flat angles P-C4'-P energy: -55.608 tors. eta vs tors. theta energy: -119.797 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1530.440440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.440440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.240440 (E_RNA) where: Base-Base interactions energy: -845.676 where: short stacking energy: -345.254 Base-Backbone interact. energy: 1.605 local terms energy: -409.169122 where: bonds (distance) C4'-P energy: -80.088 bonds (distance) P-C4' energy: -84.508 flat angles C4'-P-C4' energy: -84.959 flat angles P-C4'-P energy: -48.623 tors. eta vs tors. theta energy: -110.991 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1454.834005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.834005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.434005 (E_RNA) where: Base-Base interactions energy: -829.315 where: short stacking energy: -319.469 Base-Backbone interact. energy: -3.647 local terms energy: -364.472834 where: bonds (distance) C4'-P energy: -86.988 bonds (distance) P-C4' energy: -72.358 flat angles C4'-P-C4' energy: -74.531 flat angles P-C4'-P energy: -39.136 tors. eta vs tors. theta energy: -91.460 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1253.702327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.702327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.502327 (E_RNA) where: Base-Base interactions energy: -657.961 where: short stacking energy: -254.168 Base-Backbone interact. energy: 0.777 local terms energy: -346.318693 where: bonds (distance) C4'-P energy: -73.718 bonds (distance) P-C4' energy: -82.262 flat angles C4'-P-C4' energy: -69.951 flat angles P-C4'-P energy: -44.635 tors. eta vs tors. theta energy: -75.752 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -958.454601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.454601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.254601 (E_RNA) where: Base-Base interactions energy: -510.790 where: short stacking energy: -216.124 Base-Backbone interact. energy: 0.676 local terms energy: -279.140300 where: bonds (distance) C4'-P energy: -67.720 bonds (distance) P-C4' energy: -65.996 flat angles C4'-P-C4' energy: -77.826 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1858.764071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.764071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.964071 (E_RNA) where: Base-Base interactions energy: -1084.922 where: short stacking energy: -457.876 Base-Backbone interact. energy: -0.450 local terms energy: -483.591684 where: bonds (distance) C4'-P energy: -86.848 bonds (distance) P-C4' energy: -84.941 flat angles C4'-P-C4' energy: -102.187 flat angles P-C4'-P energy: -71.285 tors. eta vs tors. theta energy: -138.331 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1810.934932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.934932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.534932 (E_RNA) where: Base-Base interactions energy: -1051.343 where: short stacking energy: -432.148 Base-Backbone interact. energy: -1.723 local terms energy: -464.468543 where: bonds (distance) C4'-P energy: -78.596 bonds (distance) P-C4' energy: -92.391 flat angles C4'-P-C4' energy: -89.446 flat angles P-C4'-P energy: -65.753 tors. eta vs tors. theta energy: -138.282 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1785.973107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.973107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.573107 (E_RNA) where: Base-Base interactions energy: -1054.768 where: short stacking energy: -425.433 Base-Backbone interact. energy: -0.716 local terms energy: -455.089560 where: bonds (distance) C4'-P energy: -85.937 bonds (distance) P-C4' energy: -80.629 flat angles C4'-P-C4' energy: -98.938 flat angles P-C4'-P energy: -61.779 tors. eta vs tors. theta energy: -127.806 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1705.872665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.872665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.672665 (E_RNA) where: Base-Base interactions energy: -1004.285 where: short stacking energy: -421.881 Base-Backbone interact. energy: -1.624 local terms energy: -440.763978 where: bonds (distance) C4'-P energy: -75.884 bonds (distance) P-C4' energy: -79.339 flat angles C4'-P-C4' energy: -99.806 flat angles P-C4'-P energy: -51.018 tors. eta vs tors. theta energy: -134.716 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1669.542551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.542551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.342551 (E_RNA) where: Base-Base interactions energy: -955.692 where: short stacking energy: -388.421 Base-Backbone interact. energy: -0.628 local terms energy: -436.022420 where: bonds (distance) C4'-P energy: -75.194 bonds (distance) P-C4' energy: -69.630 flat angles C4'-P-C4' energy: -100.265 flat angles P-C4'-P energy: -63.841 tors. eta vs tors. theta energy: -127.092 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1517.221781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.221781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.221781 (E_RNA) where: Base-Base interactions energy: -833.349 where: short stacking energy: -341.188 Base-Backbone interact. energy: 4.049 local terms energy: -399.921491 where: bonds (distance) C4'-P energy: -75.808 bonds (distance) P-C4' energy: -80.368 flat angles C4'-P-C4' energy: -81.471 flat angles P-C4'-P energy: -54.042 tors. eta vs tors. theta energy: -108.233 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1475.182036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.182036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.582036 (E_RNA) where: Base-Base interactions energy: -804.185 where: short stacking energy: -341.606 Base-Backbone interact. energy: 4.422 local terms energy: -392.818530 where: bonds (distance) C4'-P energy: -56.552 bonds (distance) P-C4' energy: -66.200 flat angles C4'-P-C4' energy: -99.691 flat angles P-C4'-P energy: -59.310 tors. eta vs tors. theta energy: -111.066 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1431.192222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.192222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.792222 (E_RNA) where: Base-Base interactions energy: -794.143 where: short stacking energy: -309.215 Base-Backbone interact. energy: -2.052 local terms energy: -377.597121 where: bonds (distance) C4'-P energy: -74.230 bonds (distance) P-C4' energy: -84.136 flat angles C4'-P-C4' energy: -70.228 flat angles P-C4'-P energy: -49.261 tors. eta vs tors. theta energy: -99.743 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1271.422440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.422440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.022440 (E_RNA) where: Base-Base interactions energy: -675.640 where: short stacking energy: -246.903 Base-Backbone interact. energy: -1.581 local terms energy: -336.801893 where: bonds (distance) C4'-P energy: -70.556 bonds (distance) P-C4' energy: -77.118 flat angles C4'-P-C4' energy: -70.105 flat angles P-C4'-P energy: -48.728 tors. eta vs tors. theta energy: -70.295 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1016.368239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.368239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.768239 (E_RNA) where: Base-Base interactions energy: -544.948 where: short stacking energy: -232.060 Base-Backbone interact. energy: -0.553 local terms energy: -287.266817 where: bonds (distance) C4'-P energy: -62.850 bonds (distance) P-C4' energy: -74.410 flat angles C4'-P-C4' energy: -73.593 flat angles P-C4'-P energy: -41.304 tors. eta vs tors. theta energy: -35.109 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1876.278951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.278951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.878951 (E_RNA) where: Base-Base interactions energy: -1086.281 where: short stacking energy: -465.548 Base-Backbone interact. energy: -1.545 local terms energy: -504.052662 where: bonds (distance) C4'-P energy: -99.804 bonds (distance) P-C4' energy: -95.375 flat angles C4'-P-C4' energy: -94.061 flat angles P-C4'-P energy: -71.260 tors. eta vs tors. theta energy: -143.553 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1807.502231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.502231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.102231 (E_RNA) where: Base-Base interactions energy: -1039.950 where: short stacking energy: -435.721 Base-Backbone interact. energy: 0.202 local terms energy: -483.354297 where: bonds (distance) C4'-P energy: -85.840 bonds (distance) P-C4' energy: -86.320 flat angles C4'-P-C4' energy: -100.077 flat angles P-C4'-P energy: -72.378 tors. eta vs tors. theta energy: -138.739 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1800.996810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.996810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.596810 (E_RNA) where: Base-Base interactions energy: -1041.093 where: short stacking energy: -398.268 Base-Backbone interact. energy: -0.640 local terms energy: -474.864787 where: bonds (distance) C4'-P energy: -94.969 bonds (distance) P-C4' energy: -78.519 flat angles C4'-P-C4' energy: -88.986 flat angles P-C4'-P energy: -77.585 tors. eta vs tors. theta energy: -134.806 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1740.927647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.927647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.327647 (E_RNA) where: Base-Base interactions energy: -1029.984 where: short stacking energy: -428.171 Base-Backbone interact. energy: 1.522 local terms energy: -456.865283 where: bonds (distance) C4'-P energy: -84.949 bonds (distance) P-C4' energy: -70.935 flat angles C4'-P-C4' energy: -89.224 flat angles P-C4'-P energy: -66.026 tors. eta vs tors. theta energy: -145.732 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1654.020855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.020855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.020855 (E_RNA) where: Base-Base interactions energy: -935.077 where: short stacking energy: -389.302 Base-Backbone interact. energy: 1.373 local terms energy: -441.316771 where: bonds (distance) C4'-P energy: -74.098 bonds (distance) P-C4' energy: -79.625 flat angles C4'-P-C4' energy: -98.581 flat angles P-C4'-P energy: -55.719 tors. eta vs tors. theta energy: -133.293 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1533.418195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.418195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.018195 (E_RNA) where: Base-Base interactions energy: -834.931 where: short stacking energy: -355.189 Base-Backbone interact. energy: 1.712 local terms energy: -424.799548 where: bonds (distance) C4'-P energy: -75.616 bonds (distance) P-C4' energy: -80.331 flat angles C4'-P-C4' energy: -94.837 flat angles P-C4'-P energy: -62.065 tors. eta vs tors. theta energy: -111.951 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1481.185773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.185773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.585773 (E_RNA) where: Base-Base interactions energy: -872.592 where: short stacking energy: -357.036 Base-Backbone interact. energy: -2.291 local terms energy: -350.702598 where: bonds (distance) C4'-P energy: -60.550 bonds (distance) P-C4' energy: -61.298 flat angles C4'-P-C4' energy: -71.822 flat angles P-C4'-P energy: -52.586 tors. eta vs tors. theta energy: -104.446 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1462.688372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.688372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.288372 (E_RNA) where: Base-Base interactions energy: -821.776 where: short stacking energy: -337.654 Base-Backbone interact. energy: -1.776 local terms energy: -372.736705 where: bonds (distance) C4'-P energy: -64.882 bonds (distance) P-C4' energy: -65.365 flat angles C4'-P-C4' energy: -78.356 flat angles P-C4'-P energy: -59.349 tors. eta vs tors. theta energy: -104.784 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1269.172187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.172187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.772187 (E_RNA) where: Base-Base interactions energy: -678.691 where: short stacking energy: -267.057 Base-Backbone interact. energy: -2.663 local terms energy: -330.418516 where: bonds (distance) C4'-P energy: -56.641 bonds (distance) P-C4' energy: -79.001 flat angles C4'-P-C4' energy: -77.140 flat angles P-C4'-P energy: -36.781 tors. eta vs tors. theta energy: -80.856 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -937.447538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.447538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.247538 (E_RNA) where: Base-Base interactions energy: -506.212 where: short stacking energy: -206.021 Base-Backbone interact. energy: 2.906 local terms energy: -264.940962 where: bonds (distance) C4'-P energy: -70.216 bonds (distance) P-C4' energy: -66.040 flat angles C4'-P-C4' energy: -61.675 flat angles P-C4'-P energy: -42.331 tors. eta vs tors. theta energy: -24.679 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1878.067221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.067221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.267221 (E_RNA) where: Base-Base interactions energy: -1063.308 where: short stacking energy: -460.215 Base-Backbone interact. energy: -1.775 local terms energy: -505.184398 where: bonds (distance) C4'-P energy: -93.908 bonds (distance) P-C4' energy: -91.497 flat angles C4'-P-C4' energy: -100.219 flat angles P-C4'-P energy: -76.457 tors. eta vs tors. theta energy: -143.104 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1805.044745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.044745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.844745 (E_RNA) where: Base-Base interactions energy: -1046.173 where: short stacking energy: -446.765 Base-Backbone interact. energy: -1.230 local terms energy: -453.441417 where: bonds (distance) C4'-P energy: -82.678 bonds (distance) P-C4' energy: -73.827 flat angles C4'-P-C4' energy: -96.953 flat angles P-C4'-P energy: -61.977 tors. eta vs tors. theta energy: -138.007 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1777.759101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.759101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.559101 (E_RNA) where: Base-Base interactions energy: -1042.424 where: short stacking energy: -417.679 Base-Backbone interact. energy: 1.430 local terms energy: -450.564913 where: bonds (distance) C4'-P energy: -85.603 bonds (distance) P-C4' energy: -82.226 flat angles C4'-P-C4' energy: -99.813 flat angles P-C4'-P energy: -49.940 tors. eta vs tors. theta energy: -132.983 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1718.896571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.896571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.696571 (E_RNA) where: Base-Base interactions energy: -993.561 where: short stacking energy: -432.554 Base-Backbone interact. energy: 0.626 local terms energy: -475.762166 where: bonds (distance) C4'-P energy: -88.055 bonds (distance) P-C4' energy: -85.489 flat angles C4'-P-C4' energy: -93.915 flat angles P-C4'-P energy: -67.241 tors. eta vs tors. theta energy: -141.062 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1653.931357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.931357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.931357 (E_RNA) where: Base-Base interactions energy: -950.289 where: short stacking energy: -386.553 Base-Backbone interact. energy: 0.305 local terms energy: -433.947552 where: bonds (distance) C4'-P energy: -79.577 bonds (distance) P-C4' energy: -78.551 flat angles C4'-P-C4' energy: -90.034 flat angles P-C4'-P energy: -53.559 tors. eta vs tors. theta energy: -132.227 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1562.813060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.813060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.013060 (E_RNA) where: Base-Base interactions energy: -846.389 where: short stacking energy: -362.596 Base-Backbone interact. energy: -1.671 local terms energy: -433.953579 where: bonds (distance) C4'-P energy: -84.479 bonds (distance) P-C4' energy: -82.023 flat angles C4'-P-C4' energy: -88.724 flat angles P-C4'-P energy: -60.042 tors. eta vs tors. theta energy: -118.685 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1464.783679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.783679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.183679 (E_RNA) where: Base-Base interactions energy: -856.123 where: short stacking energy: -343.832 Base-Backbone interact. energy: 9.034 local terms energy: -371.094117 where: bonds (distance) C4'-P energy: -64.028 bonds (distance) P-C4' energy: -67.830 flat angles C4'-P-C4' energy: -81.034 flat angles P-C4'-P energy: -59.302 tors. eta vs tors. theta energy: -98.899 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1503.494328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.494328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.494328 (E_RNA) where: Base-Base interactions energy: -869.591 where: short stacking energy: -342.621 Base-Backbone interact. energy: -1.435 local terms energy: -371.468078 where: bonds (distance) C4'-P energy: -85.993 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -80.110 flat angles P-C4'-P energy: -52.194 tors. eta vs tors. theta energy: -104.589 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1301.785235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.785235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.385235 (E_RNA) where: Base-Base interactions energy: -718.122 where: short stacking energy: -265.957 Base-Backbone interact. energy: -0.819 local terms energy: -316.444022 where: bonds (distance) C4'-P energy: -56.713 bonds (distance) P-C4' energy: -72.470 flat angles C4'-P-C4' energy: -71.847 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -87.474 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -948.175444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.175444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.975444 (E_RNA) where: Base-Base interactions energy: -476.118 where: short stacking energy: -192.956 Base-Backbone interact. energy: -3.239 local terms energy: -290.617630 where: bonds (distance) C4'-P energy: -77.929 bonds (distance) P-C4' energy: -63.216 flat angles C4'-P-C4' energy: -76.143 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1863.008551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.008551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.808551 (E_RNA) where: Base-Base interactions energy: -1077.020 where: short stacking energy: -433.102 Base-Backbone interact. energy: -0.463 local terms energy: -490.325320 where: bonds (distance) C4'-P energy: -84.185 bonds (distance) P-C4' energy: -94.332 flat angles C4'-P-C4' energy: -100.525 flat angles P-C4'-P energy: -68.029 tors. eta vs tors. theta energy: -143.254 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1823.820933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.820933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.220933 (E_RNA) where: Base-Base interactions energy: -1043.650 where: short stacking energy: -437.581 Base-Backbone interact. energy: 0.084 local terms energy: -479.655268 where: bonds (distance) C4'-P energy: -92.482 bonds (distance) P-C4' energy: -87.521 flat angles C4'-P-C4' energy: -105.404 flat angles P-C4'-P energy: -55.726 tors. eta vs tors. theta energy: -138.523 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1768.445583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.445583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.645583 (E_RNA) where: Base-Base interactions energy: -1043.934 where: short stacking energy: -428.554 Base-Backbone interact. energy: -1.631 local terms energy: -451.080995 where: bonds (distance) C4'-P energy: -76.309 bonds (distance) P-C4' energy: -86.063 flat angles C4'-P-C4' energy: -88.890 flat angles P-C4'-P energy: -69.217 tors. eta vs tors. theta energy: -130.602 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1699.745201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.745201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.145201 (E_RNA) where: Base-Base interactions energy: -993.355 where: short stacking energy: -419.765 Base-Backbone interact. energy: 0.128 local terms energy: -450.917822 where: bonds (distance) C4'-P energy: -90.392 bonds (distance) P-C4' energy: -69.515 flat angles C4'-P-C4' energy: -96.962 flat angles P-C4'-P energy: -64.566 tors. eta vs tors. theta energy: -129.482 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1656.962340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.962340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.762340 (E_RNA) where: Base-Base interactions energy: -923.789 where: short stacking energy: -403.243 Base-Backbone interact. energy: -1.242 local terms energy: -436.730932 where: bonds (distance) C4'-P energy: -77.565 bonds (distance) P-C4' energy: -82.793 flat angles C4'-P-C4' energy: -88.721 flat angles P-C4'-P energy: -52.139 tors. eta vs tors. theta energy: -135.513 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1554.716274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.716274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.716274 (E_RNA) where: Base-Base interactions energy: -873.015 where: short stacking energy: -344.950 Base-Backbone interact. energy: 1.074 local terms energy: -412.776083 where: bonds (distance) C4'-P energy: -77.139 bonds (distance) P-C4' energy: -83.726 flat angles C4'-P-C4' energy: -68.830 flat angles P-C4'-P energy: -67.999 tors. eta vs tors. theta energy: -115.082 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1573.672109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.672109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.472109 (E_RNA) where: Base-Base interactions energy: -880.798 where: short stacking energy: -363.276 Base-Backbone interact. energy: 3.830 local terms energy: -428.503669 where: bonds (distance) C4'-P energy: -83.434 bonds (distance) P-C4' energy: -85.884 flat angles C4'-P-C4' energy: -79.747 flat angles P-C4'-P energy: -56.198 tors. eta vs tors. theta energy: -123.241 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1388.930556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.930556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.730556 (E_RNA) where: Base-Base interactions energy: -779.647 where: short stacking energy: -297.500 Base-Backbone interact. energy: 0.872 local terms energy: -350.955390 where: bonds (distance) C4'-P energy: -75.185 bonds (distance) P-C4' energy: -65.617 flat angles C4'-P-C4' energy: -76.365 flat angles P-C4'-P energy: -48.936 tors. eta vs tors. theta energy: -84.852 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1277.896290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.896290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.696290 (E_RNA) where: Base-Base interactions energy: -668.952 where: short stacking energy: -250.847 Base-Backbone interact. energy: -0.559 local terms energy: -340.186023 where: bonds (distance) C4'-P energy: -64.337 bonds (distance) P-C4' energy: -63.781 flat angles C4'-P-C4' energy: -73.278 flat angles P-C4'-P energy: -51.083 tors. eta vs tors. theta energy: -87.707 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -950.384954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.384954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.384954 (E_RNA) where: Base-Base interactions energy: -514.852 where: short stacking energy: -211.003 Base-Backbone interact. energy: -0.248 local terms energy: -255.284754 where: bonds (distance) C4'-P energy: -66.402 bonds (distance) P-C4' energy: -69.806 flat angles C4'-P-C4' energy: -58.178 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -34.261 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1878.080154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.080154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.680154 (E_RNA) where: Base-Base interactions energy: -1098.762 where: short stacking energy: -461.107 Base-Backbone interact. energy: 2.737 local terms energy: -488.654960 where: bonds (distance) C4'-P energy: -76.813 bonds (distance) P-C4' energy: -96.316 flat angles C4'-P-C4' energy: -104.068 flat angles P-C4'-P energy: -67.193 tors. eta vs tors. theta energy: -144.264 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1812.852900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.852900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.652900 (E_RNA) where: Base-Base interactions energy: -1049.667 where: short stacking energy: -422.411 Base-Backbone interact. energy: -1.496 local terms energy: -493.490310 where: bonds (distance) C4'-P energy: -98.119 bonds (distance) P-C4' energy: -96.408 flat angles C4'-P-C4' energy: -97.905 flat angles P-C4'-P energy: -73.364 tors. eta vs tors. theta energy: -127.694 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1790.146404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.146404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.546404 (E_RNA) where: Base-Base interactions energy: -1023.965 where: short stacking energy: -430.100 Base-Backbone interact. energy: -2.592 local terms energy: -462.988589 where: bonds (distance) C4'-P energy: -80.442 bonds (distance) P-C4' energy: -82.029 flat angles C4'-P-C4' energy: -96.861 flat angles P-C4'-P energy: -60.683 tors. eta vs tors. theta energy: -142.974 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1694.443689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.443689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.243689 (E_RNA) where: Base-Base interactions energy: -1007.530 where: short stacking energy: -424.762 Base-Backbone interact. energy: -0.526 local terms energy: -445.187838 where: bonds (distance) C4'-P energy: -67.646 bonds (distance) P-C4' energy: -83.773 flat angles C4'-P-C4' energy: -93.114 flat angles P-C4'-P energy: -69.922 tors. eta vs tors. theta energy: -130.734 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1618.847619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.847619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.447619 (E_RNA) where: Base-Base interactions energy: -893.876 where: short stacking energy: -389.741 Base-Backbone interact. energy: 1.852 local terms energy: -433.422934 where: bonds (distance) C4'-P energy: -68.491 bonds (distance) P-C4' energy: -84.882 flat angles C4'-P-C4' energy: -92.934 flat angles P-C4'-P energy: -58.850 tors. eta vs tors. theta energy: -128.265 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1603.487598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.487598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.287598 (E_RNA) where: Base-Base interactions energy: -915.547 where: short stacking energy: -378.975 Base-Backbone interact. energy: 1.366 local terms energy: -430.106574 where: bonds (distance) C4'-P energy: -69.694 bonds (distance) P-C4' energy: -83.100 flat angles C4'-P-C4' energy: -95.570 flat angles P-C4'-P energy: -59.870 tors. eta vs tors. theta energy: -121.872 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1534.924872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.924872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.524872 (E_RNA) where: Base-Base interactions energy: -867.756 where: short stacking energy: -328.464 Base-Backbone interact. energy: -1.089 local terms energy: -390.679477 where: bonds (distance) C4'-P energy: -67.494 bonds (distance) P-C4' energy: -77.303 flat angles C4'-P-C4' energy: -91.843 flat angles P-C4'-P energy: -57.852 tors. eta vs tors. theta energy: -96.187 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1339.925716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.925716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.125716 (E_RNA) where: Base-Base interactions energy: -711.496 where: short stacking energy: -293.506 Base-Backbone interact. energy: 0.737 local terms energy: -357.366423 where: bonds (distance) C4'-P energy: -71.288 bonds (distance) P-C4' energy: -53.898 flat angles C4'-P-C4' energy: -82.463 flat angles P-C4'-P energy: -51.974 tors. eta vs tors. theta energy: -97.744 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1325.231298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.231298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.431298 (E_RNA) where: Base-Base interactions energy: -742.191 where: short stacking energy: -290.953 Base-Backbone interact. energy: -2.887 local terms energy: -335.354097 where: bonds (distance) C4'-P energy: -69.773 bonds (distance) P-C4' energy: -73.185 flat angles C4'-P-C4' energy: -71.015 flat angles P-C4'-P energy: -44.215 tors. eta vs tors. theta energy: -77.166 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -954.130834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.130834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.730834 (E_RNA) where: Base-Base interactions energy: -514.115 where: short stacking energy: -201.985 Base-Backbone interact. energy: 3.189 local terms energy: -266.804654 where: bonds (distance) C4'-P energy: -69.559 bonds (distance) P-C4' energy: -54.283 flat angles C4'-P-C4' energy: -61.802 flat angles P-C4'-P energy: -41.867 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1865.784546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.784546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.584546 (E_RNA) where: Base-Base interactions energy: -1093.032 where: short stacking energy: -473.247 Base-Backbone interact. energy: 1.747 local terms energy: -479.298816 where: bonds (distance) C4'-P energy: -79.448 bonds (distance) P-C4' energy: -84.961 flat angles C4'-P-C4' energy: -103.995 flat angles P-C4'-P energy: -67.645 tors. eta vs tors. theta energy: -143.250 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1793.091586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.091586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.491586 (E_RNA) where: Base-Base interactions energy: -1056.622 where: short stacking energy: -407.974 Base-Backbone interact. energy: -1.845 local terms energy: -461.024264 where: bonds (distance) C4'-P energy: -90.110 bonds (distance) P-C4' energy: -79.998 flat angles C4'-P-C4' energy: -95.892 flat angles P-C4'-P energy: -68.021 tors. eta vs tors. theta energy: -127.003 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1777.341195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.341195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.741195 (E_RNA) where: Base-Base interactions energy: -1012.147 where: short stacking energy: -417.432 Base-Backbone interact. energy: 0.523 local terms energy: -474.117568 where: bonds (distance) C4'-P energy: -82.312 bonds (distance) P-C4' energy: -85.017 flat angles C4'-P-C4' energy: -106.052 flat angles P-C4'-P energy: -68.712 tors. eta vs tors. theta energy: -132.025 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1694.711901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.711901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.111901 (E_RNA) where: Base-Base interactions energy: -989.061 where: short stacking energy: -417.870 Base-Backbone interact. energy: 2.150 local terms energy: -443.200179 where: bonds (distance) C4'-P energy: -73.287 bonds (distance) P-C4' energy: -77.790 flat angles C4'-P-C4' energy: -94.133 flat angles P-C4'-P energy: -70.229 tors. eta vs tors. theta energy: -127.760 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1569.356198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.356198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.156198 (E_RNA) where: Base-Base interactions energy: -860.091 where: short stacking energy: -349.211 Base-Backbone interact. energy: -2.258 local terms energy: -411.807432 where: bonds (distance) C4'-P energy: -82.342 bonds (distance) P-C4' energy: -74.875 flat angles C4'-P-C4' energy: -94.958 flat angles P-C4'-P energy: -52.829 tors. eta vs tors. theta energy: -106.804 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1588.821486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.821486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.021486 (E_RNA) where: Base-Base interactions energy: -903.262 where: short stacking energy: -358.420 Base-Backbone interact. energy: -1.477 local terms energy: -412.282280 where: bonds (distance) C4'-P energy: -69.325 bonds (distance) P-C4' energy: -80.355 flat angles C4'-P-C4' energy: -97.084 flat angles P-C4'-P energy: -60.019 tors. eta vs tors. theta energy: -105.499 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1542.450272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.450272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.850272 (E_RNA) where: Base-Base interactions energy: -891.940 where: short stacking energy: -342.184 Base-Backbone interact. energy: 2.107 local terms energy: -388.016922 where: bonds (distance) C4'-P energy: -66.692 bonds (distance) P-C4' energy: -85.873 flat angles C4'-P-C4' energy: -82.496 flat angles P-C4'-P energy: -51.178 tors. eta vs tors. theta energy: -101.778 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1293.434114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.434114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.434114 (E_RNA) where: Base-Base interactions energy: -698.746 where: short stacking energy: -270.837 Base-Backbone interact. energy: -0.429 local terms energy: -333.259623 where: bonds (distance) C4'-P energy: -73.705 bonds (distance) P-C4' energy: -63.497 flat angles C4'-P-C4' energy: -80.915 flat angles P-C4'-P energy: -43.383 tors. eta vs tors. theta energy: -71.760 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1319.847051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.847051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.647051 (E_RNA) where: Base-Base interactions energy: -721.825 where: short stacking energy: -292.367 Base-Backbone interact. energy: -0.330 local terms energy: -365.492021 where: bonds (distance) C4'-P energy: -70.879 bonds (distance) P-C4' energy: -80.847 flat angles C4'-P-C4' energy: -71.682 flat angles P-C4'-P energy: -51.666 tors. eta vs tors. theta energy: -90.418 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -926.813372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.813372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.613372 (E_RNA) where: Base-Base interactions energy: -511.164 where: short stacking energy: -194.574 Base-Backbone interact. energy: -0.880 local terms energy: -254.569058 where: bonds (distance) C4'-P energy: -55.772 bonds (distance) P-C4' energy: -87.175 flat angles C4'-P-C4' energy: -73.615 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -18.232 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1882.033586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.033586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.633586 (E_RNA) where: Base-Base interactions energy: -1098.750 where: short stacking energy: -457.828 Base-Backbone interact. energy: -1.204 local terms energy: -497.679999 where: bonds (distance) C4'-P energy: -83.189 bonds (distance) P-C4' energy: -91.849 flat angles C4'-P-C4' energy: -97.711 flat angles P-C4'-P energy: -72.717 tors. eta vs tors. theta energy: -152.213 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1818.833682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.833682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.433682 (E_RNA) where: Base-Base interactions energy: -1064.114 where: short stacking energy: -412.839 Base-Backbone interact. energy: -3.375 local terms energy: -484.944435 where: bonds (distance) C4'-P energy: -95.848 bonds (distance) P-C4' energy: -89.099 flat angles C4'-P-C4' energy: -90.289 flat angles P-C4'-P energy: -78.599 tors. eta vs tors. theta energy: -131.109 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1800.538594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.538594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.138594 (E_RNA) where: Base-Base interactions energy: -1023.612 where: short stacking energy: -435.862 Base-Backbone interact. energy: 1.443 local terms energy: -475.969484 where: bonds (distance) C4'-P energy: -86.633 bonds (distance) P-C4' energy: -82.552 flat angles C4'-P-C4' energy: -100.471 flat angles P-C4'-P energy: -65.425 tors. eta vs tors. theta energy: -140.889 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1704.512920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.512920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.312920 (E_RNA) where: Base-Base interactions energy: -989.857 where: short stacking energy: -416.727 Base-Backbone interact. energy: 0.735 local terms energy: -456.190492 where: bonds (distance) C4'-P energy: -81.055 bonds (distance) P-C4' energy: -77.272 flat angles C4'-P-C4' energy: -101.240 flat angles P-C4'-P energy: -62.358 tors. eta vs tors. theta energy: -134.265 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1588.924698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.924698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.524698 (E_RNA) where: Base-Base interactions energy: -893.614 where: short stacking energy: -375.882 Base-Backbone interact. energy: -1.764 local terms energy: -409.146612 where: bonds (distance) C4'-P energy: -79.132 bonds (distance) P-C4' energy: -76.803 flat angles C4'-P-C4' energy: -93.358 flat angles P-C4'-P energy: -42.584 tors. eta vs tors. theta energy: -117.270 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1587.463226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.463226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.263226 (E_RNA) where: Base-Base interactions energy: -896.639 where: short stacking energy: -349.946 Base-Backbone interact. energy: -2.743 local terms energy: -419.881110 where: bonds (distance) C4'-P energy: -86.827 bonds (distance) P-C4' energy: -73.933 flat angles C4'-P-C4' energy: -77.575 flat angles P-C4'-P energy: -59.793 tors. eta vs tors. theta energy: -121.753 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1564.695567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.695567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.495567 (E_RNA) where: Base-Base interactions energy: -866.421 where: short stacking energy: -358.764 Base-Backbone interact. energy: -2.156 local terms energy: -427.918907 where: bonds (distance) C4'-P energy: -79.332 bonds (distance) P-C4' energy: -79.830 flat angles C4'-P-C4' energy: -88.467 flat angles P-C4'-P energy: -60.673 tors. eta vs tors. theta energy: -119.617 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1480.154937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.154937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.554937 (E_RNA) where: Base-Base interactions energy: -823.745 where: short stacking energy: -324.111 Base-Backbone interact. energy: 3.827 local terms energy: -395.637426 where: bonds (distance) C4'-P energy: -71.805 bonds (distance) P-C4' energy: -68.035 flat angles C4'-P-C4' energy: -84.815 flat angles P-C4'-P energy: -54.085 tors. eta vs tors. theta energy: -116.898 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1275.393098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.393098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.793098 (E_RNA) where: Base-Base interactions energy: -674.036 where: short stacking energy: -271.485 Base-Backbone interact. energy: -0.089 local terms energy: -336.667487 where: bonds (distance) C4'-P energy: -67.414 bonds (distance) P-C4' energy: -69.414 flat angles C4'-P-C4' energy: -78.183 flat angles P-C4'-P energy: -36.932 tors. eta vs tors. theta energy: -84.724 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -882.436542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.436542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.836542 (E_RNA) where: Base-Base interactions energy: -430.839 where: short stacking energy: -181.754 Base-Backbone interact. energy: -0.017 local terms energy: -294.980744 where: bonds (distance) C4'-P energy: -61.138 bonds (distance) P-C4' energy: -82.515 flat angles C4'-P-C4' energy: -67.408 flat angles P-C4'-P energy: -48.303 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1873.851503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.851503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.051503 (E_RNA) where: Base-Base interactions energy: -1087.059 where: short stacking energy: -464.509 Base-Backbone interact. energy: -4.234 local terms energy: -492.758698 where: bonds (distance) C4'-P energy: -97.432 bonds (distance) P-C4' energy: -84.084 flat angles C4'-P-C4' energy: -101.320 flat angles P-C4'-P energy: -65.371 tors. eta vs tors. theta energy: -144.551 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1805.873551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.873551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.073551 (E_RNA) where: Base-Base interactions energy: -1088.739 where: short stacking energy: -430.285 Base-Backbone interact. energy: -2.433 local terms energy: -451.901601 where: bonds (distance) C4'-P energy: -74.167 bonds (distance) P-C4' energy: -81.371 flat angles C4'-P-C4' energy: -96.560 flat angles P-C4'-P energy: -67.927 tors. eta vs tors. theta energy: -131.875 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1758.180899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.180899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.180899 (E_RNA) where: Base-Base interactions energy: -1035.454 where: short stacking energy: -412.580 Base-Backbone interact. energy: -0.829 local terms energy: -460.897908 where: bonds (distance) C4'-P energy: -95.544 bonds (distance) P-C4' energy: -80.754 flat angles C4'-P-C4' energy: -99.640 flat angles P-C4'-P energy: -55.769 tors. eta vs tors. theta energy: -129.190 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1739.694605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.694605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.694605 (E_RNA) where: Base-Base interactions energy: -987.190 where: short stacking energy: -407.806 Base-Backbone interact. energy: -1.464 local terms energy: -445.040472 where: bonds (distance) C4'-P energy: -82.050 bonds (distance) P-C4' energy: -68.418 flat angles C4'-P-C4' energy: -99.686 flat angles P-C4'-P energy: -58.770 tors. eta vs tors. theta energy: -136.116 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1621.761997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.761997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.361997 (E_RNA) where: Base-Base interactions energy: -901.831 where: short stacking energy: -401.181 Base-Backbone interact. energy: -1.791 local terms energy: -433.739766 where: bonds (distance) C4'-P energy: -78.262 bonds (distance) P-C4' energy: -79.942 flat angles C4'-P-C4' energy: -91.978 flat angles P-C4'-P energy: -60.487 tors. eta vs tors. theta energy: -123.070 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1573.186177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.186177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.586177 (E_RNA) where: Base-Base interactions energy: -880.379 where: short stacking energy: -328.838 Base-Backbone interact. energy: -0.436 local terms energy: -418.771655 where: bonds (distance) C4'-P energy: -80.348 bonds (distance) P-C4' energy: -76.700 flat angles C4'-P-C4' energy: -100.027 flat angles P-C4'-P energy: -63.167 tors. eta vs tors. theta energy: -98.531 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1539.584109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.584109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.784109 (E_RNA) where: Base-Base interactions energy: -890.970 where: short stacking energy: -364.148 Base-Backbone interact. energy: 0.131 local terms energy: -394.944198 where: bonds (distance) C4'-P energy: -79.031 bonds (distance) P-C4' energy: -79.727 flat angles C4'-P-C4' energy: -77.698 flat angles P-C4'-P energy: -43.910 tors. eta vs tors. theta energy: -114.579 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1439.798713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.798713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.398713 (E_RNA) where: Base-Base interactions energy: -796.971 where: short stacking energy: -321.062 Base-Backbone interact. energy: -1.737 local terms energy: -401.691019 where: bonds (distance) C4'-P energy: -72.510 bonds (distance) P-C4' energy: -70.840 flat angles C4'-P-C4' energy: -90.544 flat angles P-C4'-P energy: -55.941 tors. eta vs tors. theta energy: -111.856 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1211.933088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.933088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.733088 (E_RNA) where: Base-Base interactions energy: -616.785 where: short stacking energy: -233.097 Base-Backbone interact. energy: 3.665 local terms energy: -357.613330 where: bonds (distance) C4'-P energy: -80.961 bonds (distance) P-C4' energy: -74.671 flat angles C4'-P-C4' energy: -89.016 flat angles P-C4'-P energy: -54.900 tors. eta vs tors. theta energy: -58.066 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -893.666590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.666590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.266590 (E_RNA) where: Base-Base interactions energy: -445.488 where: short stacking energy: -170.042 Base-Backbone interact. energy: -1.861 local terms energy: -278.918245 where: bonds (distance) C4'-P energy: -59.996 bonds (distance) P-C4' energy: -70.708 flat angles C4'-P-C4' energy: -70.914 flat angles P-C4'-P energy: -51.987 tors. eta vs tors. theta energy: -25.314 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1887.993218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.993218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.393218 (E_RNA) where: Base-Base interactions energy: -1091.149 where: short stacking energy: -469.210 Base-Backbone interact. energy: -0.577 local terms energy: -495.667352 where: bonds (distance) C4'-P energy: -93.000 bonds (distance) P-C4' energy: -90.647 flat angles C4'-P-C4' energy: -92.710 flat angles P-C4'-P energy: -70.135 tors. eta vs tors. theta energy: -149.175 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1805.148185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.148185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.548185 (E_RNA) where: Base-Base interactions energy: -1044.821 where: short stacking energy: -418.536 Base-Backbone interact. energy: -1.857 local terms energy: -484.869799 where: bonds (distance) C4'-P energy: -89.267 bonds (distance) P-C4' energy: -82.574 flat angles C4'-P-C4' energy: -107.736 flat angles P-C4'-P energy: -71.575 tors. eta vs tors. theta energy: -133.718 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1779.689915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.689915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.289915 (E_RNA) where: Base-Base interactions energy: -1058.077 where: short stacking energy: -436.942 Base-Backbone interact. energy: -0.663 local terms energy: -463.550030 where: bonds (distance) C4'-P energy: -82.421 bonds (distance) P-C4' energy: -81.930 flat angles C4'-P-C4' energy: -96.131 flat angles P-C4'-P energy: -65.693 tors. eta vs tors. theta energy: -137.375 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1752.327300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.327300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.327300 (E_RNA) where: Base-Base interactions energy: -1002.177 where: short stacking energy: -410.039 Base-Backbone interact. energy: -1.702 local terms energy: -451.447948 where: bonds (distance) C4'-P energy: -84.713 bonds (distance) P-C4' energy: -80.186 flat angles C4'-P-C4' energy: -84.639 flat angles P-C4'-P energy: -67.103 tors. eta vs tors. theta energy: -134.807 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1595.347024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.347024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.347024 (E_RNA) where: Base-Base interactions energy: -897.797 where: short stacking energy: -373.260 Base-Backbone interact. energy: 0.239 local terms energy: -409.789076 where: bonds (distance) C4'-P energy: -70.506 bonds (distance) P-C4' energy: -76.362 flat angles C4'-P-C4' energy: -86.843 flat angles P-C4'-P energy: -59.374 tors. eta vs tors. theta energy: -116.704 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1578.967577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.967577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.167577 (E_RNA) where: Base-Base interactions energy: -870.391 where: short stacking energy: -336.537 Base-Backbone interact. energy: -0.851 local terms energy: -435.925319 where: bonds (distance) C4'-P energy: -79.703 bonds (distance) P-C4' energy: -82.158 flat angles C4'-P-C4' energy: -96.222 flat angles P-C4'-P energy: -61.888 tors. eta vs tors. theta energy: -115.954 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1569.618867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.618867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.418867 (E_RNA) where: Base-Base interactions energy: -888.368 where: short stacking energy: -364.435 Base-Backbone interact. energy: -0.876 local terms energy: -403.175442 where: bonds (distance) C4'-P energy: -92.856 bonds (distance) P-C4' energy: -76.025 flat angles C4'-P-C4' energy: -84.510 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -118.610 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1401.991490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.991490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.391490 (E_RNA) where: Base-Base interactions energy: -775.309 where: short stacking energy: -304.965 Base-Backbone interact. energy: 0.742 local terms energy: -362.824793 where: bonds (distance) C4'-P energy: -65.465 bonds (distance) P-C4' energy: -62.365 flat angles C4'-P-C4' energy: -89.438 flat angles P-C4'-P energy: -48.316 tors. eta vs tors. theta energy: -97.241 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1197.353863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.353863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.753863 (E_RNA) where: Base-Base interactions energy: -657.290 where: short stacking energy: -243.697 Base-Backbone interact. energy: -0.782 local terms energy: -283.682113 where: bonds (distance) C4'-P energy: -65.156 bonds (distance) P-C4' energy: -54.876 flat angles C4'-P-C4' energy: -75.734 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -58.790 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -902.541617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.541617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.941617 (E_RNA) where: Base-Base interactions energy: -449.135 where: short stacking energy: -172.324 Base-Backbone interact. energy: -0.125 local terms energy: -278.681812 where: bonds (distance) C4'-P energy: -61.564 bonds (distance) P-C4' energy: -94.567 flat angles C4'-P-C4' energy: -62.223 flat angles P-C4'-P energy: -42.452 tors. eta vs tors. theta energy: -17.876 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1893.233836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.233836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.433836 (E_RNA) where: Base-Base interactions energy: -1085.491 where: short stacking energy: -464.852 Base-Backbone interact. energy: 3.672 local terms energy: -512.615419 where: bonds (distance) C4'-P energy: -87.177 bonds (distance) P-C4' energy: -100.914 flat angles C4'-P-C4' energy: -100.333 flat angles P-C4'-P energy: -78.387 tors. eta vs tors. theta energy: -145.804 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1792.400399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.400399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.600399 (E_RNA) where: Base-Base interactions energy: -1022.582 where: short stacking energy: -416.977 Base-Backbone interact. energy: 2.183 local terms energy: -482.201516 where: bonds (distance) C4'-P energy: -82.581 bonds (distance) P-C4' energy: -84.402 flat angles C4'-P-C4' energy: -106.673 flat angles P-C4'-P energy: -69.450 tors. eta vs tors. theta energy: -139.095 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1752.881195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.881195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.481195 (E_RNA) where: Base-Base interactions energy: -999.387 where: short stacking energy: -424.779 Base-Backbone interact. energy: -0.476 local terms energy: -468.618517 where: bonds (distance) C4'-P energy: -85.375 bonds (distance) P-C4' energy: -76.494 flat angles C4'-P-C4' energy: -107.887 flat angles P-C4'-P energy: -63.108 tors. eta vs tors. theta energy: -135.754 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1745.456986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.456986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.056986 (E_RNA) where: Base-Base interactions energy: -1029.445 where: short stacking energy: -426.751 Base-Backbone interact. energy: -1.410 local terms energy: -448.201794 where: bonds (distance) C4'-P energy: -86.427 bonds (distance) P-C4' energy: -74.347 flat angles C4'-P-C4' energy: -97.079 flat angles P-C4'-P energy: -63.199 tors. eta vs tors. theta energy: -127.151 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1604.388412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.388412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.388412 (E_RNA) where: Base-Base interactions energy: -906.227 where: short stacking energy: -360.396 Base-Backbone interact. energy: 0.188 local terms energy: -428.349557 where: bonds (distance) C4'-P energy: -89.159 bonds (distance) P-C4' energy: -65.056 flat angles C4'-P-C4' energy: -99.290 flat angles P-C4'-P energy: -59.840 tors. eta vs tors. theta energy: -115.005 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1558.457059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.457059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.857059 (E_RNA) where: Base-Base interactions energy: -863.397 where: short stacking energy: -341.167 Base-Backbone interact. energy: 0.155 local terms energy: -412.614371 where: bonds (distance) C4'-P energy: -89.298 bonds (distance) P-C4' energy: -78.885 flat angles C4'-P-C4' energy: -86.783 flat angles P-C4'-P energy: -58.612 tors. eta vs tors. theta energy: -99.037 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1536.100012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.100012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.900012 (E_RNA) where: Base-Base interactions energy: -872.562 where: short stacking energy: -356.928 Base-Backbone interact. energy: 3.332 local terms energy: -407.669687 where: bonds (distance) C4'-P energy: -73.292 bonds (distance) P-C4' energy: -78.040 flat angles C4'-P-C4' energy: -86.257 flat angles P-C4'-P energy: -50.033 tors. eta vs tors. theta energy: -120.047 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1421.273225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.273225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.073225 (E_RNA) where: Base-Base interactions energy: -789.560 where: short stacking energy: -304.366 Base-Backbone interact. energy: 2.814 local terms energy: -357.327635 where: bonds (distance) C4'-P energy: -91.294 bonds (distance) P-C4' energy: -59.158 flat angles C4'-P-C4' energy: -78.075 flat angles P-C4'-P energy: -36.206 tors. eta vs tors. theta energy: -92.595 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1259.908505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.908505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.308505 (E_RNA) where: Base-Base interactions energy: -690.804 where: short stacking energy: -274.052 Base-Backbone interact. energy: -0.428 local terms energy: -331.076223 where: bonds (distance) C4'-P energy: -84.815 bonds (distance) P-C4' energy: -59.614 flat angles C4'-P-C4' energy: -66.858 flat angles P-C4'-P energy: -47.902 tors. eta vs tors. theta energy: -71.888 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -937.415628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.415628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.615628 (E_RNA) where: Base-Base interactions energy: -470.410 where: short stacking energy: -191.530 Base-Backbone interact. energy: 4.879 local terms energy: -299.085250 where: bonds (distance) C4'-P energy: -65.264 bonds (distance) P-C4' energy: -87.902 flat angles C4'-P-C4' energy: -65.759 flat angles P-C4'-P energy: -41.877 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1863.787844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.787844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.387844 (E_RNA) where: Base-Base interactions energy: -1092.213 where: short stacking energy: -466.703 Base-Backbone interact. energy: -2.670 local terms energy: -484.504703 where: bonds (distance) C4'-P energy: -81.168 bonds (distance) P-C4' energy: -84.464 flat angles C4'-P-C4' energy: -102.128 flat angles P-C4'-P energy: -70.740 tors. eta vs tors. theta energy: -146.005 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1803.086245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.086245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.286245 (E_RNA) where: Base-Base interactions energy: -1045.454 where: short stacking energy: -420.431 Base-Backbone interact. energy: -2.564 local terms energy: -474.268486 where: bonds (distance) C4'-P energy: -94.781 bonds (distance) P-C4' energy: -92.476 flat angles C4'-P-C4' energy: -89.328 flat angles P-C4'-P energy: -65.040 tors. eta vs tors. theta energy: -132.643 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1763.180547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.180547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.580547 (E_RNA) where: Base-Base interactions energy: -1007.822 where: short stacking energy: -411.589 Base-Backbone interact. energy: -2.484 local terms energy: -452.274421 where: bonds (distance) C4'-P energy: -89.981 bonds (distance) P-C4' energy: -74.846 flat angles C4'-P-C4' energy: -93.597 flat angles P-C4'-P energy: -66.515 tors. eta vs tors. theta energy: -127.335 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1721.260129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.260129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.060129 (E_RNA) where: Base-Base interactions energy: -991.094 where: short stacking energy: -403.982 Base-Backbone interact. energy: -2.688 local terms energy: -468.277973 where: bonds (distance) C4'-P energy: -90.148 bonds (distance) P-C4' energy: -87.961 flat angles C4'-P-C4' energy: -97.433 flat angles P-C4'-P energy: -56.879 tors. eta vs tors. theta energy: -135.856 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1642.354668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.354668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.554668 (E_RNA) where: Base-Base interactions energy: -924.442 where: short stacking energy: -367.948 Base-Backbone interact. energy: 0.747 local terms energy: -446.859542 where: bonds (distance) C4'-P energy: -81.577 bonds (distance) P-C4' energy: -91.654 flat angles C4'-P-C4' energy: -88.024 flat angles P-C4'-P energy: -58.013 tors. eta vs tors. theta energy: -127.592 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1562.611161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.611161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.411161 (E_RNA) where: Base-Base interactions energy: -931.771 where: short stacking energy: -368.035 Base-Backbone interact. energy: -0.407 local terms energy: -380.233302 where: bonds (distance) C4'-P energy: -66.425 bonds (distance) P-C4' energy: -59.518 flat angles C4'-P-C4' energy: -94.766 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -118.791 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1540.716238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.716238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.516238 (E_RNA) where: Base-Base interactions energy: -849.612 where: short stacking energy: -364.562 Base-Backbone interact. energy: -1.305 local terms energy: -394.599138 where: bonds (distance) C4'-P energy: -75.788 bonds (distance) P-C4' energy: -77.039 flat angles C4'-P-C4' energy: -79.935 flat angles P-C4'-P energy: -44.894 tors. eta vs tors. theta energy: -116.943 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1454.439040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.439040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.439040 (E_RNA) where: Base-Base interactions energy: -789.864 where: short stacking energy: -309.852 Base-Backbone interact. energy: 1.360 local terms energy: -395.935214 where: bonds (distance) C4'-P energy: -74.942 bonds (distance) P-C4' energy: -80.467 flat angles C4'-P-C4' energy: -80.094 flat angles P-C4'-P energy: -60.866 tors. eta vs tors. theta energy: -99.566 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1330.906803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.906803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.106803 (E_RNA) where: Base-Base interactions energy: -737.924 where: short stacking energy: -301.288 Base-Backbone interact. energy: 1.504 local terms energy: -322.687225 where: bonds (distance) C4'-P energy: -64.523 bonds (distance) P-C4' energy: -49.388 flat angles C4'-P-C4' energy: -79.496 flat angles P-C4'-P energy: -35.772 tors. eta vs tors. theta energy: -93.508 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -906.175343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.175343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.175343 (E_RNA) where: Base-Base interactions energy: -478.129 where: short stacking energy: -199.745 Base-Backbone interact. energy: 0.178 local terms energy: -275.223734 where: bonds (distance) C4'-P energy: -72.997 bonds (distance) P-C4' energy: -50.750 flat angles C4'-P-C4' energy: -70.379 flat angles P-C4'-P energy: -44.465 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1875.919072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.919072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.719072 (E_RNA) where: Base-Base interactions energy: -1071.992 where: short stacking energy: -452.124 Base-Backbone interact. energy: -4.117 local terms energy: -504.609644 where: bonds (distance) C4'-P energy: -94.184 bonds (distance) P-C4' energy: -93.443 flat angles C4'-P-C4' energy: -106.834 flat angles P-C4'-P energy: -73.278 tors. eta vs tors. theta energy: -136.871 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1802.830641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.830641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.230641 (E_RNA) where: Base-Base interactions energy: -1058.574 where: short stacking energy: -421.496 Base-Backbone interact. energy: -0.724 local terms energy: -478.931969 where: bonds (distance) C4'-P energy: -91.729 bonds (distance) P-C4' energy: -86.694 flat angles C4'-P-C4' energy: -97.147 flat angles P-C4'-P energy: -65.504 tors. eta vs tors. theta energy: -137.859 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1752.339600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.339600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.339600 (E_RNA) where: Base-Base interactions energy: -1021.390 where: short stacking energy: -441.101 Base-Backbone interact. energy: 0.863 local terms energy: -461.812572 where: bonds (distance) C4'-P energy: -84.468 bonds (distance) P-C4' energy: -77.843 flat angles C4'-P-C4' energy: -97.366 flat angles P-C4'-P energy: -66.758 tors. eta vs tors. theta energy: -135.377 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1746.702040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.702040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.102040 (E_RNA) where: Base-Base interactions energy: -1003.018 where: short stacking energy: -436.742 Base-Backbone interact. energy: -2.361 local terms energy: -440.722909 where: bonds (distance) C4'-P energy: -65.497 bonds (distance) P-C4' energy: -79.879 flat angles C4'-P-C4' energy: -92.201 flat angles P-C4'-P energy: -66.177 tors. eta vs tors. theta energy: -136.968 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1609.483094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.483094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.283094 (E_RNA) where: Base-Base interactions energy: -906.877 where: short stacking energy: -380.101 Base-Backbone interact. energy: 1.480 local terms energy: -417.885811 where: bonds (distance) C4'-P energy: -74.730 bonds (distance) P-C4' energy: -83.666 flat angles C4'-P-C4' energy: -84.012 flat angles P-C4'-P energy: -55.215 tors. eta vs tors. theta energy: -120.262 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1583.613308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.613308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.613308 (E_RNA) where: Base-Base interactions energy: -920.004 where: short stacking energy: -375.398 Base-Backbone interact. energy: -1.666 local terms energy: -409.943250 where: bonds (distance) C4'-P energy: -82.705 bonds (distance) P-C4' energy: -69.708 flat angles C4'-P-C4' energy: -93.332 flat angles P-C4'-P energy: -52.554 tors. eta vs tors. theta energy: -111.644 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1470.238686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.238686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.038686 (E_RNA) where: Base-Base interactions energy: -816.124 where: short stacking energy: -334.131 Base-Backbone interact. energy: -0.914 local terms energy: -376.000928 where: bonds (distance) C4'-P energy: -71.533 bonds (distance) P-C4' energy: -74.406 flat angles C4'-P-C4' energy: -71.623 flat angles P-C4'-P energy: -57.755 tors. eta vs tors. theta energy: -100.684 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1433.501911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.501911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.901911 (E_RNA) where: Base-Base interactions energy: -779.510 where: short stacking energy: -312.279 Base-Backbone interact. energy: -1.098 local terms energy: -379.294615 where: bonds (distance) C4'-P energy: -79.727 bonds (distance) P-C4' energy: -73.704 flat angles C4'-P-C4' energy: -74.622 flat angles P-C4'-P energy: -57.160 tors. eta vs tors. theta energy: -94.081 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1343.002215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.002215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.402215 (E_RNA) where: Base-Base interactions energy: -701.127 where: short stacking energy: -272.336 Base-Backbone interact. energy: -1.162 local terms energy: -367.113102 where: bonds (distance) C4'-P energy: -75.626 bonds (distance) P-C4' energy: -87.653 flat angles C4'-P-C4' energy: -75.473 flat angles P-C4'-P energy: -52.057 tors. eta vs tors. theta energy: -76.305 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -926.473535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.473535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.273535 (E_RNA) where: Base-Base interactions energy: -479.747 where: short stacking energy: -184.372 Base-Backbone interact. energy: 2.106 local terms energy: -279.633356 where: bonds (distance) C4'-P energy: -77.377 bonds (distance) P-C4' energy: -67.927 flat angles C4'-P-C4' energy: -71.800 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -28.097 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1898.435079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.435079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.435079 (E_RNA) where: Base-Base interactions energy: -1102.126 where: short stacking energy: -467.845 Base-Backbone interact. energy: 1.340 local terms energy: -509.649516 where: bonds (distance) C4'-P energy: -90.325 bonds (distance) P-C4' energy: -99.852 flat angles C4'-P-C4' energy: -100.026 flat angles P-C4'-P energy: -64.307 tors. eta vs tors. theta energy: -155.139 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1794.854018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.854018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.254018 (E_RNA) where: Base-Base interactions energy: -1055.813 where: short stacking energy: -425.457 Base-Backbone interact. energy: -3.002 local terms energy: -453.438335 where: bonds (distance) C4'-P energy: -83.034 bonds (distance) P-C4' energy: -82.703 flat angles C4'-P-C4' energy: -96.715 flat angles P-C4'-P energy: -58.298 tors. eta vs tors. theta energy: -132.688 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1774.948923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.948923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.348923 (E_RNA) where: Base-Base interactions energy: -1056.702 where: short stacking energy: -435.402 Base-Backbone interact. energy: -3.257 local terms energy: -468.389143 where: bonds (distance) C4'-P energy: -74.812 bonds (distance) P-C4' energy: -90.451 flat angles C4'-P-C4' energy: -107.047 flat angles P-C4'-P energy: -61.983 tors. eta vs tors. theta energy: -134.096 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1734.517218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.517218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.717218 (E_RNA) where: Base-Base interactions energy: -1013.019 where: short stacking energy: -435.377 Base-Backbone interact. energy: 0.560 local terms energy: -450.257746 where: bonds (distance) C4'-P energy: -70.761 bonds (distance) P-C4' energy: -73.741 flat angles C4'-P-C4' energy: -103.050 flat angles P-C4'-P energy: -61.398 tors. eta vs tors. theta energy: -141.308 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1624.960003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.960003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.360003 (E_RNA) where: Base-Base interactions energy: -934.403 where: short stacking energy: -378.143 Base-Backbone interact. energy: 1.379 local terms energy: -427.335905 where: bonds (distance) C4'-P energy: -83.595 bonds (distance) P-C4' energy: -82.355 flat angles C4'-P-C4' energy: -82.611 flat angles P-C4'-P energy: -62.441 tors. eta vs tors. theta energy: -116.334 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1563.375345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.375345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.975345 (E_RNA) where: Base-Base interactions energy: -915.690 where: short stacking energy: -375.331 Base-Backbone interact. energy: 3.187 local terms energy: -411.472080 where: bonds (distance) C4'-P energy: -77.840 bonds (distance) P-C4' energy: -75.978 flat angles C4'-P-C4' energy: -86.113 flat angles P-C4'-P energy: -65.288 tors. eta vs tors. theta energy: -106.253 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1463.692625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.692625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.492625 (E_RNA) where: Base-Base interactions energy: -825.016 where: short stacking energy: -324.071 Base-Backbone interact. energy: 0.855 local terms energy: -380.331433 where: bonds (distance) C4'-P energy: -70.093 bonds (distance) P-C4' energy: -83.244 flat angles C4'-P-C4' energy: -84.239 flat angles P-C4'-P energy: -49.686 tors. eta vs tors. theta energy: -93.069 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1429.523966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.523966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.323966 (E_RNA) where: Base-Base interactions energy: -791.573 where: short stacking energy: -331.896 Base-Backbone interact. energy: -1.869 local terms energy: -340.881671 where: bonds (distance) C4'-P energy: -58.085 bonds (distance) P-C4' energy: -67.546 flat angles C4'-P-C4' energy: -74.802 flat angles P-C4'-P energy: -44.763 tors. eta vs tors. theta energy: -95.686 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1338.980782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.980782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.380782 (E_RNA) where: Base-Base interactions energy: -749.488 where: short stacking energy: -292.658 Base-Backbone interact. energy: -0.432 local terms energy: -342.460494 where: bonds (distance) C4'-P energy: -77.666 bonds (distance) P-C4' energy: -70.687 flat angles C4'-P-C4' energy: -80.212 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -79.441 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -857.953023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.953023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.153023 (E_RNA) where: Base-Base interactions energy: -432.891 where: short stacking energy: -181.164 Base-Backbone interact. energy: 0.526 local terms energy: -279.787293 where: bonds (distance) C4'-P energy: -86.956 bonds (distance) P-C4' energy: -72.567 flat angles C4'-P-C4' energy: -60.768 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -31.389 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1886.491193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.491193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.291193 (E_RNA) where: Base-Base interactions energy: -1055.103 where: short stacking energy: -456.621 Base-Backbone interact. energy: -3.188 local terms energy: -524.000090 where: bonds (distance) C4'-P energy: -87.382 bonds (distance) P-C4' energy: -96.554 flat angles C4'-P-C4' energy: -109.118 flat angles P-C4'-P energy: -78.294 tors. eta vs tors. theta energy: -152.653 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1789.420342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.420342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.620342 (E_RNA) where: Base-Base interactions energy: -1047.442 where: short stacking energy: -412.977 Base-Backbone interact. energy: 0.556 local terms energy: -479.734524 where: bonds (distance) C4'-P energy: -86.856 bonds (distance) P-C4' energy: -97.922 flat angles C4'-P-C4' energy: -91.704 flat angles P-C4'-P energy: -79.299 tors. eta vs tors. theta energy: -123.953 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1747.234651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.234651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.634651 (E_RNA) where: Base-Base interactions energy: -1000.264 where: short stacking energy: -428.206 Base-Backbone interact. energy: 0.072 local terms energy: -482.442291 where: bonds (distance) C4'-P energy: -86.527 bonds (distance) P-C4' energy: -93.952 flat angles C4'-P-C4' energy: -95.749 flat angles P-C4'-P energy: -68.446 tors. eta vs tors. theta energy: -137.769 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1729.010024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.010024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.610024 (E_RNA) where: Base-Base interactions energy: -1025.614 where: short stacking energy: -423.492 Base-Backbone interact. energy: -1.923 local terms energy: -453.072852 where: bonds (distance) C4'-P energy: -77.781 bonds (distance) P-C4' energy: -83.691 flat angles C4'-P-C4' energy: -93.974 flat angles P-C4'-P energy: -53.827 tors. eta vs tors. theta energy: -143.800 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1649.528261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.528261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.328261 (E_RNA) where: Base-Base interactions energy: -951.472 where: short stacking energy: -390.573 Base-Backbone interact. energy: 0.488 local terms energy: -421.343797 where: bonds (distance) C4'-P energy: -74.478 bonds (distance) P-C4' energy: -82.757 flat angles C4'-P-C4' energy: -81.544 flat angles P-C4'-P energy: -56.958 tors. eta vs tors. theta energy: -125.607 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1552.432675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.432675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.432675 (E_RNA) where: Base-Base interactions energy: -897.518 where: short stacking energy: -340.199 Base-Backbone interact. energy: -0.228 local terms energy: -402.686662 where: bonds (distance) C4'-P energy: -78.283 bonds (distance) P-C4' energy: -76.654 flat angles C4'-P-C4' energy: -84.839 flat angles P-C4'-P energy: -54.233 tors. eta vs tors. theta energy: -108.678 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1515.987402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.987402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.187402 (E_RNA) where: Base-Base interactions energy: -828.567 where: short stacking energy: -320.525 Base-Backbone interact. energy: 1.051 local terms energy: -416.671576 where: bonds (distance) C4'-P energy: -73.386 bonds (distance) P-C4' energy: -88.559 flat angles C4'-P-C4' energy: -86.775 flat angles P-C4'-P energy: -60.927 tors. eta vs tors. theta energy: -107.024 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1436.312956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.312956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.712956 (E_RNA) where: Base-Base interactions energy: -782.383 where: short stacking energy: -321.327 Base-Backbone interact. energy: -0.914 local terms energy: -370.415914 where: bonds (distance) C4'-P energy: -73.781 bonds (distance) P-C4' energy: -84.705 flat angles C4'-P-C4' energy: -74.942 flat angles P-C4'-P energy: -44.217 tors. eta vs tors. theta energy: -92.771 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1353.760403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.760403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.160403 (E_RNA) where: Base-Base interactions energy: -756.812 where: short stacking energy: -308.023 Base-Backbone interact. energy: 0.956 local terms energy: -333.305031 where: bonds (distance) C4'-P energy: -69.891 bonds (distance) P-C4' energy: -60.894 flat angles C4'-P-C4' energy: -71.039 flat angles P-C4'-P energy: -41.901 tors. eta vs tors. theta energy: -89.580 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -846.319350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.319350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.919350 (E_RNA) where: Base-Base interactions energy: -439.316 where: short stacking energy: -191.100 Base-Backbone interact. energy: 2.496 local terms energy: -269.099495 where: bonds (distance) C4'-P energy: -55.681 bonds (distance) P-C4' energy: -74.477 flat angles C4'-P-C4' energy: -59.286 flat angles P-C4'-P energy: -57.015 tors. eta vs tors. theta energy: -22.641 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1886.163911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.163911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.763911 (E_RNA) where: Base-Base interactions energy: -1083.092 where: short stacking energy: -457.834 Base-Backbone interact. energy: 4.425 local terms energy: -505.097426 where: bonds (distance) C4'-P energy: -94.225 bonds (distance) P-C4' energy: -92.176 flat angles C4'-P-C4' energy: -106.481 flat angles P-C4'-P energy: -67.023 tors. eta vs tors. theta energy: -145.192 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1786.608632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.608632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.208632 (E_RNA) where: Base-Base interactions energy: -1043.973 where: short stacking energy: -428.561 Base-Backbone interact. energy: -0.756 local terms energy: -466.479309 where: bonds (distance) C4'-P energy: -63.393 bonds (distance) P-C4' energy: -93.974 flat angles C4'-P-C4' energy: -93.929 flat angles P-C4'-P energy: -77.989 tors. eta vs tors. theta energy: -137.195 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1776.603329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.603329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.803329 (E_RNA) where: Base-Base interactions energy: -1035.977 where: short stacking energy: -432.349 Base-Backbone interact. energy: 0.413 local terms energy: -460.238901 where: bonds (distance) C4'-P energy: -81.149 bonds (distance) P-C4' energy: -85.783 flat angles C4'-P-C4' energy: -96.835 flat angles P-C4'-P energy: -64.827 tors. eta vs tors. theta energy: -131.644 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1683.858989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.858989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.658989 (E_RNA) where: Base-Base interactions energy: -955.599 where: short stacking energy: -396.424 Base-Backbone interact. energy: -1.958 local terms energy: -431.101408 where: bonds (distance) C4'-P energy: -74.168 bonds (distance) P-C4' energy: -72.433 flat angles C4'-P-C4' energy: -91.625 flat angles P-C4'-P energy: -62.561 tors. eta vs tors. theta energy: -130.314 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1670.549838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.549838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.949838 (E_RNA) where: Base-Base interactions energy: -1003.286 where: short stacking energy: -401.579 Base-Backbone interact. energy: -0.143 local terms energy: -402.520618 where: bonds (distance) C4'-P energy: -60.926 bonds (distance) P-C4' energy: -82.824 flat angles C4'-P-C4' energy: -85.976 flat angles P-C4'-P energy: -41.149 tors. eta vs tors. theta energy: -131.645 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1561.343013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.343013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.543013 (E_RNA) where: Base-Base interactions energy: -913.202 where: short stacking energy: -345.267 Base-Backbone interact. energy: -1.789 local terms energy: -401.552089 where: bonds (distance) C4'-P energy: -55.848 bonds (distance) P-C4' energy: -80.590 flat angles C4'-P-C4' energy: -97.926 flat angles P-C4'-P energy: -55.045 tors. eta vs tors. theta energy: -112.143 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1480.619058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.619058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.219058 (E_RNA) where: Base-Base interactions energy: -847.104 where: short stacking energy: -354.450 Base-Backbone interact. energy: -2.210 local terms energy: -373.905847 where: bonds (distance) C4'-P energy: -68.166 bonds (distance) P-C4' energy: -77.447 flat angles C4'-P-C4' energy: -77.884 flat angles P-C4'-P energy: -49.013 tors. eta vs tors. theta energy: -101.396 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1457.607967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.607967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.207967 (E_RNA) where: Base-Base interactions energy: -794.602 where: short stacking energy: -335.394 Base-Backbone interact. energy: 0.644 local terms energy: -379.249956 where: bonds (distance) C4'-P energy: -76.535 bonds (distance) P-C4' energy: -80.149 flat angles C4'-P-C4' energy: -81.557 flat angles P-C4'-P energy: -45.839 tors. eta vs tors. theta energy: -95.170 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1358.047300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.047300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.447300 (E_RNA) where: Base-Base interactions energy: -760.294 where: short stacking energy: -303.234 Base-Backbone interact. energy: -0.767 local terms energy: -341.386145 where: bonds (distance) C4'-P energy: -64.659 bonds (distance) P-C4' energy: -69.661 flat angles C4'-P-C4' energy: -66.670 flat angles P-C4'-P energy: -62.426 tors. eta vs tors. theta energy: -77.970 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -822.050294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.050294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.850294 (E_RNA) where: Base-Base interactions energy: -418.623 where: short stacking energy: -178.037 Base-Backbone interact. energy: 2.502 local terms energy: -272.728748 where: bonds (distance) C4'-P energy: -56.633 bonds (distance) P-C4' energy: -72.327 flat angles C4'-P-C4' energy: -75.452 flat angles P-C4'-P energy: -49.514 tors. eta vs tors. theta energy: -18.803 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1876.414529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.414529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.414529 (E_RNA) where: Base-Base interactions energy: -1082.149 where: short stacking energy: -450.846 Base-Backbone interact. energy: -1.540 local terms energy: -513.725744 where: bonds (distance) C4'-P energy: -92.454 bonds (distance) P-C4' energy: -94.072 flat angles C4'-P-C4' energy: -107.038 flat angles P-C4'-P energy: -74.518 tors. eta vs tors. theta energy: -145.644 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1775.851282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.851282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.251282 (E_RNA) where: Base-Base interactions energy: -1051.556 where: short stacking energy: -428.387 Base-Backbone interact. energy: -0.502 local terms energy: -441.193941 where: bonds (distance) C4'-P energy: -75.708 bonds (distance) P-C4' energy: -73.073 flat angles C4'-P-C4' energy: -99.707 flat angles P-C4'-P energy: -59.432 tors. eta vs tors. theta energy: -133.273 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1786.672614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.672614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.672614 (E_RNA) where: Base-Base interactions energy: -1014.368 where: short stacking energy: -417.054 Base-Backbone interact. energy: -0.278 local terms energy: -475.026949 where: bonds (distance) C4'-P energy: -94.397 bonds (distance) P-C4' energy: -76.899 flat angles C4'-P-C4' energy: -94.220 flat angles P-C4'-P energy: -73.128 tors. eta vs tors. theta energy: -136.382 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1691.629900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.629900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.229900 (E_RNA) where: Base-Base interactions energy: -950.444 where: short stacking energy: -393.156 Base-Backbone interact. energy: 0.913 local terms energy: -448.698325 where: bonds (distance) C4'-P energy: -73.251 bonds (distance) P-C4' energy: -83.637 flat angles C4'-P-C4' energy: -104.184 flat angles P-C4'-P energy: -56.959 tors. eta vs tors. theta energy: -130.667 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1626.795904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.795904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.395904 (E_RNA) where: Base-Base interactions energy: -946.623 where: short stacking energy: -386.759 Base-Backbone interact. energy: -0.398 local terms energy: -413.374974 where: bonds (distance) C4'-P energy: -73.447 bonds (distance) P-C4' energy: -69.115 flat angles C4'-P-C4' energy: -76.603 flat angles P-C4'-P energy: -66.930 tors. eta vs tors. theta energy: -127.280 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1633.390261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.390261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.790261 (E_RNA) where: Base-Base interactions energy: -929.923 where: short stacking energy: -380.667 Base-Backbone interact. energy: 0.588 local terms energy: -439.455121 where: bonds (distance) C4'-P energy: -97.065 bonds (distance) P-C4' energy: -73.432 flat angles C4'-P-C4' energy: -90.510 flat angles P-C4'-P energy: -58.912 tors. eta vs tors. theta energy: -119.536 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1468.734992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.734992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.534992 (E_RNA) where: Base-Base interactions energy: -821.943 where: short stacking energy: -338.480 Base-Backbone interact. energy: 1.323 local terms energy: -397.914469 where: bonds (distance) C4'-P energy: -73.179 bonds (distance) P-C4' energy: -80.776 flat angles C4'-P-C4' energy: -76.986 flat angles P-C4'-P energy: -66.217 tors. eta vs tors. theta energy: -100.756 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1392.785072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.785072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.185072 (E_RNA) where: Base-Base interactions energy: -749.311 where: short stacking energy: -312.656 Base-Backbone interact. energy: 0.021 local terms energy: -369.895305 where: bonds (distance) C4'-P energy: -70.342 bonds (distance) P-C4' energy: -93.550 flat angles C4'-P-C4' energy: -76.127 flat angles P-C4'-P energy: -37.412 tors. eta vs tors. theta energy: -92.464 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1325.554031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.554031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.554031 (E_RNA) where: Base-Base interactions energy: -715.472 where: short stacking energy: -270.554 Base-Backbone interact. energy: -3.083 local terms energy: -336.999040 where: bonds (distance) C4'-P energy: -63.574 bonds (distance) P-C4' energy: -60.409 flat angles C4'-P-C4' energy: -75.519 flat angles P-C4'-P energy: -52.603 tors. eta vs tors. theta energy: -84.893 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -836.125665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.125665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.925665 (E_RNA) where: Base-Base interactions energy: -442.756 where: short stacking energy: -199.099 Base-Backbone interact. energy: 0.542 local terms energy: -260.711556 where: bonds (distance) C4'-P energy: -81.584 bonds (distance) P-C4' energy: -61.261 flat angles C4'-P-C4' energy: -66.355 flat angles P-C4'-P energy: -34.418 tors. eta vs tors. theta energy: -17.094 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1870.869514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.869514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.669514 (E_RNA) where: Base-Base interactions energy: -1084.053 where: short stacking energy: -465.938 Base-Backbone interact. energy: -0.949 local terms energy: -508.667543 where: bonds (distance) C4'-P energy: -96.192 bonds (distance) P-C4' energy: -89.191 flat angles C4'-P-C4' energy: -109.932 flat angles P-C4'-P energy: -63.324 tors. eta vs tors. theta energy: -150.030 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1843.193667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.193667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.793667 (E_RNA) where: Base-Base interactions energy: -1061.196 where: short stacking energy: -445.877 Base-Backbone interact. energy: -2.129 local terms energy: -486.469034 where: bonds (distance) C4'-P energy: -79.898 bonds (distance) P-C4' energy: -92.150 flat angles C4'-P-C4' energy: -106.145 flat angles P-C4'-P energy: -65.771 tors. eta vs tors. theta energy: -142.506 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1742.803249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.803249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.003249 (E_RNA) where: Base-Base interactions energy: -1018.057 where: short stacking energy: -404.255 Base-Backbone interact. energy: -2.814 local terms energy: -441.132833 where: bonds (distance) C4'-P energy: -87.022 bonds (distance) P-C4' energy: -84.397 flat angles C4'-P-C4' energy: -89.310 flat angles P-C4'-P energy: -59.558 tors. eta vs tors. theta energy: -120.846 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1648.925519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.925519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.125519 (E_RNA) where: Base-Base interactions energy: -939.372 where: short stacking energy: -372.235 Base-Backbone interact. energy: -1.572 local terms energy: -445.182109 where: bonds (distance) C4'-P energy: -74.721 bonds (distance) P-C4' energy: -87.995 flat angles C4'-P-C4' energy: -100.687 flat angles P-C4'-P energy: -68.717 tors. eta vs tors. theta energy: -113.062 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1632.511388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.511388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.511388 (E_RNA) where: Base-Base interactions energy: -942.817 where: short stacking energy: -375.353 Base-Backbone interact. energy: -1.138 local terms energy: -418.556160 where: bonds (distance) C4'-P energy: -72.555 bonds (distance) P-C4' energy: -84.572 flat angles C4'-P-C4' energy: -87.277 flat angles P-C4'-P energy: -53.730 tors. eta vs tors. theta energy: -120.423 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1614.543216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.543216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.743216 (E_RNA) where: Base-Base interactions energy: -963.813 where: short stacking energy: -393.768 Base-Backbone interact. energy: -2.021 local terms energy: -403.909993 where: bonds (distance) C4'-P energy: -55.805 bonds (distance) P-C4' energy: -81.355 flat angles C4'-P-C4' energy: -95.024 flat angles P-C4'-P energy: -53.406 tors. eta vs tors. theta energy: -118.321 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1440.904695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.904695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.504695 (E_RNA) where: Base-Base interactions energy: -780.815 where: short stacking energy: -345.354 Base-Backbone interact. energy: -2.920 local terms energy: -381.769337 where: bonds (distance) C4'-P energy: -59.783 bonds (distance) P-C4' energy: -77.963 flat angles C4'-P-C4' energy: -90.855 flat angles P-C4'-P energy: -62.078 tors. eta vs tors. theta energy: -91.090 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1394.263985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.263985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.063985 (E_RNA) where: Base-Base interactions energy: -782.594 where: short stacking energy: -310.266 Base-Backbone interact. energy: -0.895 local terms energy: -342.575446 where: bonds (distance) C4'-P energy: -65.970 bonds (distance) P-C4' energy: -64.077 flat angles C4'-P-C4' energy: -78.631 flat angles P-C4'-P energy: -40.209 tors. eta vs tors. theta energy: -93.690 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1353.990269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.990269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.990269 (E_RNA) where: Base-Base interactions energy: -715.015 where: short stacking energy: -289.498 Base-Backbone interact. energy: -1.830 local terms energy: -367.145047 where: bonds (distance) C4'-P energy: -67.229 bonds (distance) P-C4' energy: -92.066 flat angles C4'-P-C4' energy: -69.666 flat angles P-C4'-P energy: -64.955 tors. eta vs tors. theta energy: -73.228 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -851.025819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.025819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.625819 (E_RNA) where: Base-Base interactions energy: -413.238 where: short stacking energy: -184.284 Base-Backbone interact. energy: -2.211 local terms energy: -295.176614 where: bonds (distance) C4'-P energy: -70.141 bonds (distance) P-C4' energy: -73.241 flat angles C4'-P-C4' energy: -67.233 flat angles P-C4'-P energy: -53.919 tors. eta vs tors. theta energy: -30.643 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1884.313848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.313848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.313848 (E_RNA) where: Base-Base interactions energy: -1100.926 where: short stacking energy: -466.978 Base-Backbone interact. energy: -1.657 local terms energy: -493.731252 where: bonds (distance) C4'-P energy: -85.677 bonds (distance) P-C4' energy: -87.367 flat angles C4'-P-C4' energy: -106.174 flat angles P-C4'-P energy: -66.538 tors. eta vs tors. theta energy: -147.975 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1840.036965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.036965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.636965 (E_RNA) where: Base-Base interactions energy: -1055.736 where: short stacking energy: -426.320 Base-Backbone interact. energy: -5.469 local terms energy: -476.432366 where: bonds (distance) C4'-P energy: -83.017 bonds (distance) P-C4' energy: -91.962 flat angles C4'-P-C4' energy: -101.488 flat angles P-C4'-P energy: -59.401 tors. eta vs tors. theta energy: -140.564 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1790.527528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.527528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.127528 (E_RNA) where: Base-Base interactions energy: -1050.922 where: short stacking energy: -421.285 Base-Backbone interact. energy: 0.651 local terms energy: -473.856564 where: bonds (distance) C4'-P energy: -83.687 bonds (distance) P-C4' energy: -83.724 flat angles C4'-P-C4' energy: -100.441 flat angles P-C4'-P energy: -64.372 tors. eta vs tors. theta energy: -141.633 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1655.600515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.600515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.000515 (E_RNA) where: Base-Base interactions energy: -953.418 where: short stacking energy: -387.460 Base-Backbone interact. energy: -1.638 local terms energy: -444.944171 where: bonds (distance) C4'-P energy: -91.096 bonds (distance) P-C4' energy: -84.936 flat angles C4'-P-C4' energy: -90.628 flat angles P-C4'-P energy: -59.346 tors. eta vs tors. theta energy: -118.937 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1667.316157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.316157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.916157 (E_RNA) where: Base-Base interactions energy: -990.132 where: short stacking energy: -402.099 Base-Backbone interact. energy: -2.347 local terms energy: -426.437045 where: bonds (distance) C4'-P energy: -69.970 bonds (distance) P-C4' energy: -84.532 flat angles C4'-P-C4' energy: -88.904 flat angles P-C4'-P energy: -60.974 tors. eta vs tors. theta energy: -122.057 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1575.289587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.289587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.089587 (E_RNA) where: Base-Base interactions energy: -893.069 where: short stacking energy: -364.173 Base-Backbone interact. energy: -0.290 local terms energy: -413.729889 where: bonds (distance) C4'-P energy: -75.136 bonds (distance) P-C4' energy: -69.266 flat angles C4'-P-C4' energy: -88.949 flat angles P-C4'-P energy: -58.021 tors. eta vs tors. theta energy: -122.358 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1485.216603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.216603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.416603 (E_RNA) where: Base-Base interactions energy: -810.166 where: short stacking energy: -332.665 Base-Backbone interact. energy: -0.801 local terms energy: -402.449333 where: bonds (distance) C4'-P energy: -79.476 bonds (distance) P-C4' energy: -82.767 flat angles C4'-P-C4' energy: -78.943 flat angles P-C4'-P energy: -59.431 tors. eta vs tors. theta energy: -101.833 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1413.856346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.856346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.856346 (E_RNA) where: Base-Base interactions energy: -795.471 where: short stacking energy: -328.381 Base-Backbone interact. energy: -2.407 local terms energy: -345.978535 where: bonds (distance) C4'-P energy: -72.058 bonds (distance) P-C4' energy: -71.984 flat angles C4'-P-C4' energy: -76.971 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -88.447 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1355.380144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.380144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.580144 (E_RNA) where: Base-Base interactions energy: -716.937 where: short stacking energy: -281.600 Base-Backbone interact. energy: 1.057 local terms energy: -376.700282 where: bonds (distance) C4'-P energy: -73.908 bonds (distance) P-C4' energy: -80.855 flat angles C4'-P-C4' energy: -78.889 flat angles P-C4'-P energy: -50.169 tors. eta vs tors. theta energy: -92.879 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -858.599861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.599861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.999861 (E_RNA) where: Base-Base interactions energy: -422.400 where: short stacking energy: -177.333 Base-Backbone interact. energy: -1.559 local terms energy: -296.040780 where: bonds (distance) C4'-P energy: -71.549 bonds (distance) P-C4' energy: -77.335 flat angles C4'-P-C4' energy: -68.651 flat angles P-C4'-P energy: -54.332 tors. eta vs tors. theta energy: -24.175 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1883.101302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.101302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.101302 (E_RNA) where: Base-Base interactions energy: -1085.711 where: short stacking energy: -469.947 Base-Backbone interact. energy: -1.749 local terms energy: -498.641766 where: bonds (distance) C4'-P energy: -72.790 bonds (distance) P-C4' energy: -96.711 flat angles C4'-P-C4' energy: -102.530 flat angles P-C4'-P energy: -76.453 tors. eta vs tors. theta energy: -150.157 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1825.221914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.221914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.621914 (E_RNA) where: Base-Base interactions energy: -1046.459 where: short stacking energy: -441.744 Base-Backbone interact. energy: -0.282 local terms energy: -486.880859 where: bonds (distance) C4'-P energy: -87.082 bonds (distance) P-C4' energy: -91.694 flat angles C4'-P-C4' energy: -102.040 flat angles P-C4'-P energy: -71.511 tors. eta vs tors. theta energy: -134.553 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1766.717215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.717215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.917215 (E_RNA) where: Base-Base interactions energy: -1034.132 where: short stacking energy: -429.617 Base-Backbone interact. energy: -3.936 local terms energy: -456.849008 where: bonds (distance) C4'-P energy: -84.891 bonds (distance) P-C4' energy: -88.409 flat angles C4'-P-C4' energy: -95.729 flat angles P-C4'-P energy: -60.114 tors. eta vs tors. theta energy: -127.707 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1703.230095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.230095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.230095 (E_RNA) where: Base-Base interactions energy: -969.806 where: short stacking energy: -398.955 Base-Backbone interact. energy: 0.031 local terms energy: -472.455133 where: bonds (distance) C4'-P energy: -87.979 bonds (distance) P-C4' energy: -94.954 flat angles C4'-P-C4' energy: -95.868 flat angles P-C4'-P energy: -67.420 tors. eta vs tors. theta energy: -126.234 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1630.997067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.997067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.397067 (E_RNA) where: Base-Base interactions energy: -949.699 where: short stacking energy: -395.487 Base-Backbone interact. energy: 0.768 local terms energy: -408.466009 where: bonds (distance) C4'-P energy: -88.028 bonds (distance) P-C4' energy: -67.652 flat angles C4'-P-C4' energy: -88.254 flat angles P-C4'-P energy: -45.565 tors. eta vs tors. theta energy: -118.967 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1563.019432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.019432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.219432 (E_RNA) where: Base-Base interactions energy: -878.514 where: short stacking energy: -366.910 Base-Backbone interact. energy: -1.362 local terms energy: -420.343391 where: bonds (distance) C4'-P energy: -84.661 bonds (distance) P-C4' energy: -95.231 flat angles C4'-P-C4' energy: -90.814 flat angles P-C4'-P energy: -42.281 tors. eta vs tors. theta energy: -107.357 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1511.069497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.069497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.669497 (E_RNA) where: Base-Base interactions energy: -858.663 where: short stacking energy: -356.992 Base-Backbone interact. energy: 0.661 local terms energy: -386.666763 where: bonds (distance) C4'-P energy: -70.570 bonds (distance) P-C4' energy: -72.914 flat angles C4'-P-C4' energy: -87.080 flat angles P-C4'-P energy: -46.878 tors. eta vs tors. theta energy: -109.224 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1438.489927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.489927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.089927 (E_RNA) where: Base-Base interactions energy: -784.563 where: short stacking energy: -300.907 Base-Backbone interact. energy: -2.124 local terms energy: -376.403856 where: bonds (distance) C4'-P energy: -59.999 bonds (distance) P-C4' energy: -84.373 flat angles C4'-P-C4' energy: -75.593 flat angles P-C4'-P energy: -55.533 tors. eta vs tors. theta energy: -100.906 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1400.107240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.107240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.307240 (E_RNA) where: Base-Base interactions energy: -750.735 where: short stacking energy: -301.196 Base-Backbone interact. energy: -1.381 local terms energy: -367.191138 where: bonds (distance) C4'-P energy: -74.582 bonds (distance) P-C4' energy: -68.753 flat angles C4'-P-C4' energy: -87.628 flat angles P-C4'-P energy: -48.704 tors. eta vs tors. theta energy: -87.524 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -875.654659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.654659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.054659 (E_RNA) where: Base-Base interactions energy: -464.317 where: short stacking energy: -176.748 Base-Backbone interact. energy: 1.914 local terms energy: -265.651941 where: bonds (distance) C4'-P energy: -68.774 bonds (distance) P-C4' energy: -61.765 flat angles C4'-P-C4' energy: -76.240 flat angles P-C4'-P energy: -45.613 tors. eta vs tors. theta energy: -13.261 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1860.869195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.869195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.469195 (E_RNA) where: Base-Base interactions energy: -1076.364 where: short stacking energy: -451.016 Base-Backbone interact. energy: -2.956 local terms energy: -479.149778 where: bonds (distance) C4'-P energy: -84.085 bonds (distance) P-C4' energy: -93.006 flat angles C4'-P-C4' energy: -103.580 flat angles P-C4'-P energy: -65.173 tors. eta vs tors. theta energy: -133.306 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1859.699175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.699175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.499175 (E_RNA) where: Base-Base interactions energy: -1060.374 where: short stacking energy: -449.592 Base-Backbone interact. energy: 0.583 local terms energy: -495.707966 where: bonds (distance) C4'-P energy: -85.733 bonds (distance) P-C4' energy: -88.654 flat angles C4'-P-C4' energy: -108.468 flat angles P-C4'-P energy: -65.366 tors. eta vs tors. theta energy: -147.487 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1731.031648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.031648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.231648 (E_RNA) where: Base-Base interactions energy: -1001.886 where: short stacking energy: -424.632 Base-Backbone interact. energy: -1.750 local terms energy: -473.595735 where: bonds (distance) C4'-P energy: -87.192 bonds (distance) P-C4' energy: -90.903 flat angles C4'-P-C4' energy: -93.742 flat angles P-C4'-P energy: -69.707 tors. eta vs tors. theta energy: -132.052 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1721.066217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.066217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.466217 (E_RNA) where: Base-Base interactions energy: -1001.047 where: short stacking energy: -392.291 Base-Backbone interact. energy: 2.122 local terms energy: -457.540834 where: bonds (distance) C4'-P energy: -80.764 bonds (distance) P-C4' energy: -83.824 flat angles C4'-P-C4' energy: -96.719 flat angles P-C4'-P energy: -72.110 tors. eta vs tors. theta energy: -124.123 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1627.764643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.764643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.364643 (E_RNA) where: Base-Base interactions energy: -942.815 where: short stacking energy: -398.891 Base-Backbone interact. energy: -0.745 local terms energy: -408.804426 where: bonds (distance) C4'-P energy: -68.137 bonds (distance) P-C4' energy: -73.003 flat angles C4'-P-C4' energy: -83.199 flat angles P-C4'-P energy: -56.892 tors. eta vs tors. theta energy: -127.573 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1531.426879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.426879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.626879 (E_RNA) where: Base-Base interactions energy: -863.884 where: short stacking energy: -340.878 Base-Backbone interact. energy: -0.622 local terms energy: -386.120861 where: bonds (distance) C4'-P energy: -71.852 bonds (distance) P-C4' energy: -81.630 flat angles C4'-P-C4' energy: -90.951 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -112.811 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1509.594878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.594878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.794878 (E_RNA) where: Base-Base interactions energy: -852.010 where: short stacking energy: -353.643 Base-Backbone interact. energy: 1.272 local terms energy: -387.056800 where: bonds (distance) C4'-P energy: -75.806 bonds (distance) P-C4' energy: -64.966 flat angles C4'-P-C4' energy: -85.752 flat angles P-C4'-P energy: -53.461 tors. eta vs tors. theta energy: -107.072 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1425.441102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.441102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.641102 (E_RNA) where: Base-Base interactions energy: -781.097 where: short stacking energy: -291.603 Base-Backbone interact. energy: -0.642 local terms energy: -371.901925 where: bonds (distance) C4'-P energy: -70.881 bonds (distance) P-C4' energy: -79.227 flat angles C4'-P-C4' energy: -80.830 flat angles P-C4'-P energy: -42.662 tors. eta vs tors. theta energy: -98.302 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1455.449404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.449404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.449404 (E_RNA) where: Base-Base interactions energy: -793.081 where: short stacking energy: -317.970 Base-Backbone interact. energy: 1.754 local terms energy: -385.122277 where: bonds (distance) C4'-P energy: -66.378 bonds (distance) P-C4' energy: -84.121 flat angles C4'-P-C4' energy: -82.456 flat angles P-C4'-P energy: -54.955 tors. eta vs tors. theta energy: -97.212 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -878.894651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.894651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.094651 (E_RNA) where: Base-Base interactions energy: -428.977 where: short stacking energy: -178.500 Base-Backbone interact. energy: 0.281 local terms energy: -304.398416 where: bonds (distance) C4'-P energy: -73.368 bonds (distance) P-C4' energy: -89.116 flat angles C4'-P-C4' energy: -66.245 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1844.620539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.620539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.420539 (E_RNA) where: Base-Base interactions energy: -1062.875 where: short stacking energy: -422.054 Base-Backbone interact. energy: -3.941 local terms energy: -473.604624 where: bonds (distance) C4'-P energy: -86.062 bonds (distance) P-C4' energy: -88.364 flat angles C4'-P-C4' energy: -102.481 flat angles P-C4'-P energy: -63.942 tors. eta vs tors. theta energy: -132.756 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1869.159112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.159112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.959112 (E_RNA) where: Base-Base interactions energy: -1102.648 where: short stacking energy: -479.307 Base-Backbone interact. energy: 0.284 local terms energy: -480.595261 where: bonds (distance) C4'-P energy: -87.348 bonds (distance) P-C4' energy: -79.678 flat angles C4'-P-C4' energy: -97.646 flat angles P-C4'-P energy: -66.539 tors. eta vs tors. theta energy: -149.384 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1791.745950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.745950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.945950 (E_RNA) where: Base-Base interactions energy: -1035.767 where: short stacking energy: -423.135 Base-Backbone interact. energy: -0.071 local terms energy: -493.107744 where: bonds (distance) C4'-P energy: -88.772 bonds (distance) P-C4' energy: -80.296 flat angles C4'-P-C4' energy: -109.860 flat angles P-C4'-P energy: -70.281 tors. eta vs tors. theta energy: -143.899 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1652.355203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.355203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.755203 (E_RNA) where: Base-Base interactions energy: -935.927 where: short stacking energy: -374.546 Base-Backbone interact. energy: -1.084 local terms energy: -459.744113 where: bonds (distance) C4'-P energy: -85.776 bonds (distance) P-C4' energy: -88.829 flat angles C4'-P-C4' energy: -94.860 flat angles P-C4'-P energy: -64.828 tors. eta vs tors. theta energy: -125.452 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1672.768202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.768202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.368202 (E_RNA) where: Base-Base interactions energy: -984.796 where: short stacking energy: -385.042 Base-Backbone interact. energy: 4.241 local terms energy: -416.812422 where: bonds (distance) C4'-P energy: -76.974 bonds (distance) P-C4' energy: -70.463 flat angles C4'-P-C4' energy: -89.739 flat angles P-C4'-P energy: -49.831 tors. eta vs tors. theta energy: -129.805 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1565.892478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.892478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.292478 (E_RNA) where: Base-Base interactions energy: -887.372 where: short stacking energy: -360.877 Base-Backbone interact. energy: 1.796 local terms energy: -415.716892 where: bonds (distance) C4'-P energy: -70.001 bonds (distance) P-C4' energy: -78.752 flat angles C4'-P-C4' energy: -95.753 flat angles P-C4'-P energy: -65.629 tors. eta vs tors. theta energy: -105.582 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1530.417422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.417422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.017422 (E_RNA) where: Base-Base interactions energy: -864.944 where: short stacking energy: -332.389 Base-Backbone interact. energy: 2.948 local terms energy: -393.021310 where: bonds (distance) C4'-P energy: -81.179 bonds (distance) P-C4' energy: -82.802 flat angles C4'-P-C4' energy: -79.375 flat angles P-C4'-P energy: -55.954 tors. eta vs tors. theta energy: -93.711 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1407.764463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.764463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.564463 (E_RNA) where: Base-Base interactions energy: -769.470 where: short stacking energy: -293.320 Base-Backbone interact. energy: 3.656 local terms energy: -355.750871 where: bonds (distance) C4'-P energy: -71.106 bonds (distance) P-C4' energy: -70.398 flat angles C4'-P-C4' energy: -70.310 flat angles P-C4'-P energy: -52.301 tors. eta vs tors. theta energy: -91.637 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1427.953210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.953210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.153210 (E_RNA) where: Base-Base interactions energy: -757.201 where: short stacking energy: -289.371 Base-Backbone interact. energy: 0.667 local terms energy: -390.619851 where: bonds (distance) C4'-P energy: -75.851 bonds (distance) P-C4' energy: -77.074 flat angles C4'-P-C4' energy: -80.276 flat angles P-C4'-P energy: -61.483 tors. eta vs tors. theta energy: -95.936 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -813.792448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.792448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.992448 (E_RNA) where: Base-Base interactions energy: -410.543 where: short stacking energy: -163.660 Base-Backbone interact. energy: -0.698 local terms energy: -256.750812 where: bonds (distance) C4'-P energy: -68.578 bonds (distance) P-C4' energy: -63.804 flat angles C4'-P-C4' energy: -55.512 flat angles P-C4'-P energy: -52.532 tors. eta vs tors. theta energy: -16.324 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1862.869145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.869145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.469145 (E_RNA) where: Base-Base interactions energy: -1047.212 where: short stacking energy: -441.449 Base-Backbone interact. energy: -0.831 local terms energy: -521.426075 where: bonds (distance) C4'-P energy: -93.029 bonds (distance) P-C4' energy: -99.069 flat angles C4'-P-C4' energy: -102.660 flat angles P-C4'-P energy: -67.170 tors. eta vs tors. theta energy: -159.497 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1834.236748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.236748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.236748 (E_RNA) where: Base-Base interactions energy: -1049.244 where: short stacking energy: -427.602 Base-Backbone interact. energy: -2.307 local terms energy: -485.685474 where: bonds (distance) C4'-P energy: -82.545 bonds (distance) P-C4' energy: -90.502 flat angles C4'-P-C4' energy: -105.513 flat angles P-C4'-P energy: -69.529 tors. eta vs tors. theta energy: -137.595 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1767.035047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.035047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.035047 (E_RNA) where: Base-Base interactions energy: -1032.244 where: short stacking energy: -447.108 Base-Backbone interact. energy: -1.623 local terms energy: -472.167611 where: bonds (distance) C4'-P energy: -91.897 bonds (distance) P-C4' energy: -73.260 flat angles C4'-P-C4' energy: -103.473 flat angles P-C4'-P energy: -65.423 tors. eta vs tors. theta energy: -138.115 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1660.231427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.231427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.431427 (E_RNA) where: Base-Base interactions energy: -960.439 where: short stacking energy: -388.474 Base-Backbone interact. energy: -0.469 local terms energy: -427.523535 where: bonds (distance) C4'-P energy: -85.019 bonds (distance) P-C4' energy: -84.093 flat angles C4'-P-C4' energy: -88.085 flat angles P-C4'-P energy: -53.896 tors. eta vs tors. theta energy: -116.429 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1606.441687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.441687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.441687 (E_RNA) where: Base-Base interactions energy: -925.493 where: short stacking energy: -364.157 Base-Backbone interact. energy: 4.709 local terms energy: -415.657758 where: bonds (distance) C4'-P energy: -76.569 bonds (distance) P-C4' energy: -75.933 flat angles C4'-P-C4' energy: -88.254 flat angles P-C4'-P energy: -61.642 tors. eta vs tors. theta energy: -113.260 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1543.198665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.198665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.398665 (E_RNA) where: Base-Base interactions energy: -884.633 where: short stacking energy: -359.715 Base-Backbone interact. energy: -0.154 local terms energy: -395.612248 where: bonds (distance) C4'-P energy: -69.545 bonds (distance) P-C4' energy: -79.350 flat angles C4'-P-C4' energy: -99.798 flat angles P-C4'-P energy: -43.855 tors. eta vs tors. theta energy: -103.064 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1540.551917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.551917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.151917 (E_RNA) where: Base-Base interactions energy: -865.792 where: short stacking energy: -349.523 Base-Backbone interact. energy: -2.298 local terms energy: -415.061624 where: bonds (distance) C4'-P energy: -86.748 bonds (distance) P-C4' energy: -70.484 flat angles C4'-P-C4' energy: -90.088 flat angles P-C4'-P energy: -56.176 tors. eta vs tors. theta energy: -111.567 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1415.084401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.084401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.084401 (E_RNA) where: Base-Base interactions energy: -764.196 where: short stacking energy: -312.554 Base-Backbone interact. energy: -2.472 local terms energy: -378.416806 where: bonds (distance) C4'-P energy: -71.550 bonds (distance) P-C4' energy: -84.497 flat angles C4'-P-C4' energy: -84.825 flat angles P-C4'-P energy: -47.802 tors. eta vs tors. theta energy: -89.744 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1432.521455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.521455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.721455 (E_RNA) where: Base-Base interactions energy: -785.145 where: short stacking energy: -316.674 Base-Backbone interact. energy: -3.164 local terms energy: -381.412998 where: bonds (distance) C4'-P energy: -77.834 bonds (distance) P-C4' energy: -75.961 flat angles C4'-P-C4' energy: -79.813 flat angles P-C4'-P energy: -42.695 tors. eta vs tors. theta energy: -105.111 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -838.347533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.347533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.147533 (E_RNA) where: Base-Base interactions energy: -421.476 where: short stacking energy: -176.233 Base-Backbone interact. energy: -1.308 local terms energy: -264.364019 where: bonds (distance) C4'-P energy: -64.915 bonds (distance) P-C4' energy: -71.432 flat angles C4'-P-C4' energy: -62.342 flat angles P-C4'-P energy: -40.553 tors. eta vs tors. theta energy: -25.122 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1868.114585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.114585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.714585 (E_RNA) where: Base-Base interactions energy: -1087.815 where: short stacking energy: -464.792 Base-Backbone interact. energy: -0.766 local terms energy: -495.132758 where: bonds (distance) C4'-P energy: -98.288 bonds (distance) P-C4' energy: -80.247 flat angles C4'-P-C4' energy: -99.352 flat angles P-C4'-P energy: -72.481 tors. eta vs tors. theta energy: -144.765 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1817.694555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.694555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.294555 (E_RNA) where: Base-Base interactions energy: -1037.261 where: short stacking energy: -431.243 Base-Backbone interact. energy: -4.444 local terms energy: -491.590152 where: bonds (distance) C4'-P energy: -83.953 bonds (distance) P-C4' energy: -90.709 flat angles C4'-P-C4' energy: -109.378 flat angles P-C4'-P energy: -65.537 tors. eta vs tors. theta energy: -142.013 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1757.522109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.522109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.922109 (E_RNA) where: Base-Base interactions energy: -1055.964 where: short stacking energy: -449.585 Base-Backbone interact. energy: -0.285 local terms energy: -454.672733 where: bonds (distance) C4'-P energy: -77.758 bonds (distance) P-C4' energy: -92.977 flat angles C4'-P-C4' energy: -94.565 flat angles P-C4'-P energy: -48.939 tors. eta vs tors. theta energy: -140.434 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1639.379839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.379839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.779839 (E_RNA) where: Base-Base interactions energy: -969.701 where: short stacking energy: -388.639 Base-Backbone interact. energy: 0.257 local terms energy: -405.335566 where: bonds (distance) C4'-P energy: -69.582 bonds (distance) P-C4' energy: -73.226 flat angles C4'-P-C4' energy: -85.765 flat angles P-C4'-P energy: -61.481 tors. eta vs tors. theta energy: -115.282 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1640.441588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.441588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.641588 (E_RNA) where: Base-Base interactions energy: -972.874 where: short stacking energy: -392.523 Base-Backbone interact. energy: -3.059 local terms energy: -392.708217 where: bonds (distance) C4'-P energy: -57.239 bonds (distance) P-C4' energy: -82.721 flat angles C4'-P-C4' energy: -81.243 flat angles P-C4'-P energy: -62.858 tors. eta vs tors. theta energy: -108.648 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1539.910921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.910921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.110921 (E_RNA) where: Base-Base interactions energy: -850.685 where: short stacking energy: -334.069 Base-Backbone interact. energy: -0.988 local terms energy: -407.437513 where: bonds (distance) C4'-P energy: -69.792 bonds (distance) P-C4' energy: -92.205 flat angles C4'-P-C4' energy: -91.903 flat angles P-C4'-P energy: -55.048 tors. eta vs tors. theta energy: -98.488 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1537.170054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.170054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.370054 (E_RNA) where: Base-Base interactions energy: -881.572 where: short stacking energy: -356.189 Base-Backbone interact. energy: -1.826 local terms energy: -381.971863 where: bonds (distance) C4'-P energy: -75.605 bonds (distance) P-C4' energy: -75.097 flat angles C4'-P-C4' energy: -89.060 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -106.071 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1478.672524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.672524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.872524 (E_RNA) where: Base-Base interactions energy: -833.038 where: short stacking energy: -322.358 Base-Backbone interact. energy: -0.382 local terms energy: -391.452129 where: bonds (distance) C4'-P energy: -76.987 bonds (distance) P-C4' energy: -62.650 flat angles C4'-P-C4' energy: -92.686 flat angles P-C4'-P energy: -54.269 tors. eta vs tors. theta energy: -104.860 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1412.422218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.422218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.622218 (E_RNA) where: Base-Base interactions energy: -783.077 where: short stacking energy: -328.342 Base-Backbone interact. energy: -0.071 local terms energy: -348.474800 where: bonds (distance) C4'-P energy: -68.986 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -80.557 flat angles P-C4'-P energy: -52.042 tors. eta vs tors. theta energy: -104.020 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -862.556116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.556116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.556116 (E_RNA) where: Base-Base interactions energy: -450.976 where: short stacking energy: -178.711 Base-Backbone interact. energy: 0.416 local terms energy: -267.996284 where: bonds (distance) C4'-P energy: -69.006 bonds (distance) P-C4' energy: -61.784 flat angles C4'-P-C4' energy: -72.556 flat angles P-C4'-P energy: -47.651 tors. eta vs tors. theta energy: -16.999 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1907.634805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.634805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.434805 (E_RNA) where: Base-Base interactions energy: -1087.060 where: short stacking energy: -462.881 Base-Backbone interact. energy: -2.837 local terms energy: -522.538190 where: bonds (distance) C4'-P energy: -86.151 bonds (distance) P-C4' energy: -100.738 flat angles C4'-P-C4' energy: -107.678 flat angles P-C4'-P energy: -77.966 tors. eta vs tors. theta energy: -150.006 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1807.797883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.797883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.997883 (E_RNA) where: Base-Base interactions energy: -1039.627 where: short stacking energy: -429.104 Base-Backbone interact. energy: 1.143 local terms energy: -470.513888 where: bonds (distance) C4'-P energy: -74.319 bonds (distance) P-C4' energy: -84.616 flat angles C4'-P-C4' energy: -99.506 flat angles P-C4'-P energy: -71.355 tors. eta vs tors. theta energy: -140.717 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1743.601886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.601886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.401886 (E_RNA) where: Base-Base interactions energy: -1019.904 where: short stacking energy: -426.034 Base-Backbone interact. energy: -1.862 local terms energy: -462.635957 where: bonds (distance) C4'-P energy: -89.010 bonds (distance) P-C4' energy: -73.817 flat angles C4'-P-C4' energy: -87.470 flat angles P-C4'-P energy: -72.325 tors. eta vs tors. theta energy: -140.013 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1646.843187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.843187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.043187 (E_RNA) where: Base-Base interactions energy: -951.464 where: short stacking energy: -376.938 Base-Backbone interact. energy: -0.292 local terms energy: -441.287093 where: bonds (distance) C4'-P energy: -90.519 bonds (distance) P-C4' energy: -92.087 flat angles C4'-P-C4' energy: -81.392 flat angles P-C4'-P energy: -57.470 tors. eta vs tors. theta energy: -119.819 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1640.294108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.294108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.494108 (E_RNA) where: Base-Base interactions energy: -955.441 where: short stacking energy: -389.152 Base-Backbone interact. energy: -1.465 local terms energy: -411.588275 where: bonds (distance) C4'-P energy: -69.083 bonds (distance) P-C4' energy: -78.980 flat angles C4'-P-C4' energy: -89.811 flat angles P-C4'-P energy: -50.487 tors. eta vs tors. theta energy: -123.227 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1532.882580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.882580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.482580 (E_RNA) where: Base-Base interactions energy: -867.059 where: short stacking energy: -353.393 Base-Backbone interact. energy: -1.371 local terms energy: -407.052565 where: bonds (distance) C4'-P energy: -83.881 bonds (distance) P-C4' energy: -77.789 flat angles C4'-P-C4' energy: -87.161 flat angles P-C4'-P energy: -44.662 tors. eta vs tors. theta energy: -113.558 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1551.907393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.907393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.707393 (E_RNA) where: Base-Base interactions energy: -891.359 where: short stacking energy: -363.135 Base-Backbone interact. energy: -2.040 local terms energy: -390.308752 where: bonds (distance) C4'-P energy: -74.847 bonds (distance) P-C4' energy: -62.154 flat angles C4'-P-C4' energy: -92.811 flat angles P-C4'-P energy: -44.670 tors. eta vs tors. theta energy: -115.826 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1498.307291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.307291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.707291 (E_RNA) where: Base-Base interactions energy: -827.557 where: short stacking energy: -339.685 Base-Backbone interact. energy: -1.004 local terms energy: -387.146293 where: bonds (distance) C4'-P energy: -70.120 bonds (distance) P-C4' energy: -84.893 flat angles C4'-P-C4' energy: -82.619 flat angles P-C4'-P energy: -46.876 tors. eta vs tors. theta energy: -102.638 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1406.321050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.321050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.521050 (E_RNA) where: Base-Base interactions energy: -766.290 where: short stacking energy: -299.724 Base-Backbone interact. energy: 2.405 local terms energy: -370.636093 where: bonds (distance) C4'-P energy: -72.734 bonds (distance) P-C4' energy: -66.034 flat angles C4'-P-C4' energy: -83.180 flat angles P-C4'-P energy: -61.061 tors. eta vs tors. theta energy: -87.626 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -876.518725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.518725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.918725 (E_RNA) where: Base-Base interactions energy: -443.361 where: short stacking energy: -170.893 Base-Backbone interact. energy: 0.531 local terms energy: -277.088683 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -72.321 flat angles C4'-P-C4' energy: -75.987 flat angles P-C4'-P energy: -45.912 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1886.091325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.091325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.891325 (E_RNA) where: Base-Base interactions energy: -1050.871 where: short stacking energy: -455.409 Base-Backbone interact. energy: -2.186 local terms energy: -528.833522 where: bonds (distance) C4'-P energy: -94.570 bonds (distance) P-C4' energy: -104.267 flat angles C4'-P-C4' energy: -105.500 flat angles P-C4'-P energy: -72.265 tors. eta vs tors. theta energy: -152.231 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1814.648863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.648863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.448863 (E_RNA) where: Base-Base interactions energy: -1051.518 where: short stacking energy: -414.436 Base-Backbone interact. energy: -0.446 local terms energy: -467.484378 where: bonds (distance) C4'-P energy: -83.209 bonds (distance) P-C4' energy: -99.844 flat angles C4'-P-C4' energy: -101.709 flat angles P-C4'-P energy: -53.004 tors. eta vs tors. theta energy: -129.717 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1744.229632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.229632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.029632 (E_RNA) where: Base-Base interactions energy: -1024.538 where: short stacking energy: -417.162 Base-Backbone interact. energy: -0.755 local terms energy: -468.736242 where: bonds (distance) C4'-P energy: -83.029 bonds (distance) P-C4' energy: -79.880 flat angles C4'-P-C4' energy: -94.055 flat angles P-C4'-P energy: -76.623 tors. eta vs tors. theta energy: -135.150 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1674.898724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.898724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.698724 (E_RNA) where: Base-Base interactions energy: -966.303 where: short stacking energy: -400.723 Base-Backbone interact. energy: -2.222 local terms energy: -438.173216 where: bonds (distance) C4'-P energy: -81.842 bonds (distance) P-C4' energy: -80.237 flat angles C4'-P-C4' energy: -75.214 flat angles P-C4'-P energy: -69.054 tors. eta vs tors. theta energy: -131.827 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1595.768483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.768483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.968483 (E_RNA) where: Base-Base interactions energy: -906.621 where: short stacking energy: -368.369 Base-Backbone interact. energy: -2.733 local terms energy: -432.614321 where: bonds (distance) C4'-P energy: -73.428 bonds (distance) P-C4' energy: -92.795 flat angles C4'-P-C4' energy: -91.829 flat angles P-C4'-P energy: -58.719 tors. eta vs tors. theta energy: -115.843 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1618.500966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.500966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.100966 (E_RNA) where: Base-Base interactions energy: -899.932 where: short stacking energy: -378.050 Base-Backbone interact. energy: 0.954 local terms energy: -444.123106 where: bonds (distance) C4'-P energy: -83.046 bonds (distance) P-C4' energy: -75.060 flat angles C4'-P-C4' energy: -99.931 flat angles P-C4'-P energy: -57.645 tors. eta vs tors. theta energy: -128.441 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1534.391949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.391949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.991949 (E_RNA) where: Base-Base interactions energy: -846.897 where: short stacking energy: -345.846 Base-Backbone interact. energy: -0.614 local terms energy: -411.480614 where: bonds (distance) C4'-P energy: -94.577 bonds (distance) P-C4' energy: -77.044 flat angles C4'-P-C4' energy: -87.206 flat angles P-C4'-P energy: -47.506 tors. eta vs tors. theta energy: -105.147 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1482.559255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.559255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.559255 (E_RNA) where: Base-Base interactions energy: -838.424 where: short stacking energy: -338.266 Base-Backbone interact. energy: 0.403 local terms energy: -383.538410 where: bonds (distance) C4'-P energy: -75.204 bonds (distance) P-C4' energy: -62.876 flat angles C4'-P-C4' energy: -85.192 flat angles P-C4'-P energy: -53.871 tors. eta vs tors. theta energy: -106.395 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1427.315056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.315056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.115056 (E_RNA) where: Base-Base interactions energy: -793.706 where: short stacking energy: -326.895 Base-Backbone interact. energy: 2.716 local terms energy: -350.124845 where: bonds (distance) C4'-P energy: -58.256 bonds (distance) P-C4' energy: -63.123 flat angles C4'-P-C4' energy: -72.375 flat angles P-C4'-P energy: -45.268 tors. eta vs tors. theta energy: -111.103 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -957.616494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.616494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.016494 (E_RNA) where: Base-Base interactions energy: -506.377 where: short stacking energy: -198.275 Base-Backbone interact. energy: -1.744 local terms energy: -274.896355 where: bonds (distance) C4'-P energy: -70.513 bonds (distance) P-C4' energy: -55.339 flat angles C4'-P-C4' energy: -66.182 flat angles P-C4'-P energy: -44.032 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1883.721983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.721983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.721983 (E_RNA) where: Base-Base interactions energy: -1084.902 where: short stacking energy: -467.061 Base-Backbone interact. energy: -1.875 local terms energy: -508.945242 where: bonds (distance) C4'-P energy: -87.896 bonds (distance) P-C4' energy: -97.929 flat angles C4'-P-C4' energy: -100.311 flat angles P-C4'-P energy: -71.305 tors. eta vs tors. theta energy: -151.504 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1797.815966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.815966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.215966 (E_RNA) where: Base-Base interactions energy: -1027.141 where: short stacking energy: -427.916 Base-Backbone interact. energy: -4.070 local terms energy: -466.005059 where: bonds (distance) C4'-P energy: -83.913 bonds (distance) P-C4' energy: -79.522 flat angles C4'-P-C4' energy: -102.179 flat angles P-C4'-P energy: -60.870 tors. eta vs tors. theta energy: -139.522 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1762.141040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.141040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.941040 (E_RNA) where: Base-Base interactions energy: -1050.875 where: short stacking energy: -439.437 Base-Backbone interact. energy: 4.468 local terms energy: -447.533852 where: bonds (distance) C4'-P energy: -80.859 bonds (distance) P-C4' energy: -86.981 flat angles C4'-P-C4' energy: -86.981 flat angles P-C4'-P energy: -63.139 tors. eta vs tors. theta energy: -129.573 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1705.022042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.022042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.422042 (E_RNA) where: Base-Base interactions energy: -987.263 where: short stacking energy: -407.836 Base-Backbone interact. energy: 0.410 local terms energy: -444.568367 where: bonds (distance) C4'-P energy: -78.018 bonds (distance) P-C4' energy: -75.255 flat angles C4'-P-C4' energy: -91.025 flat angles P-C4'-P energy: -63.786 tors. eta vs tors. theta energy: -136.485 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1676.171248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.171248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.371248 (E_RNA) where: Base-Base interactions energy: -963.617 where: short stacking energy: -413.675 Base-Backbone interact. energy: -0.631 local terms energy: -422.122913 where: bonds (distance) C4'-P energy: -81.974 bonds (distance) P-C4' energy: -74.173 flat angles C4'-P-C4' energy: -80.787 flat angles P-C4'-P energy: -58.431 tors. eta vs tors. theta energy: -126.757 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1563.969079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.969079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.169079 (E_RNA) where: Base-Base interactions energy: -888.938 where: short stacking energy: -346.951 Base-Backbone interact. energy: -1.287 local terms energy: -419.944265 where: bonds (distance) C4'-P energy: -75.372 bonds (distance) P-C4' energy: -78.589 flat angles C4'-P-C4' energy: -99.180 flat angles P-C4'-P energy: -49.636 tors. eta vs tors. theta energy: -117.168 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1524.447613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.447613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.647613 (E_RNA) where: Base-Base interactions energy: -851.281 where: short stacking energy: -342.727 Base-Backbone interact. energy: -1.118 local terms energy: -400.248669 where: bonds (distance) C4'-P energy: -71.410 bonds (distance) P-C4' energy: -79.231 flat angles C4'-P-C4' energy: -77.898 flat angles P-C4'-P energy: -56.725 tors. eta vs tors. theta energy: -114.984 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1472.889820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.889820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.289820 (E_RNA) where: Base-Base interactions energy: -823.661 where: short stacking energy: -352.511 Base-Backbone interact. energy: -1.080 local terms energy: -374.548561 where: bonds (distance) C4'-P energy: -74.382 bonds (distance) P-C4' energy: -59.683 flat angles C4'-P-C4' energy: -82.527 flat angles P-C4'-P energy: -50.837 tors. eta vs tors. theta energy: -107.119 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1366.239383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.239383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.239383 (E_RNA) where: Base-Base interactions energy: -746.595 where: short stacking energy: -311.150 Base-Backbone interact. energy: -3.013 local terms energy: -346.631155 where: bonds (distance) C4'-P energy: -68.363 bonds (distance) P-C4' energy: -61.236 flat angles C4'-P-C4' energy: -68.966 flat angles P-C4'-P energy: -52.645 tors. eta vs tors. theta energy: -95.420 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -991.706872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.706872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.906872 (E_RNA) where: Base-Base interactions energy: -511.993 where: short stacking energy: -206.044 Base-Backbone interact. energy: 0.244 local terms energy: -316.158058 where: bonds (distance) C4'-P energy: -71.482 bonds (distance) P-C4' energy: -77.660 flat angles C4'-P-C4' energy: -75.212 flat angles P-C4'-P energy: -53.963 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1873.276109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.276109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.876109 (E_RNA) where: Base-Base interactions energy: -1068.009 where: short stacking energy: -474.500 Base-Backbone interact. energy: -1.901 local terms energy: -491.966070 where: bonds (distance) C4'-P energy: -70.710 bonds (distance) P-C4' energy: -102.969 flat angles C4'-P-C4' energy: -100.995 flat angles P-C4'-P energy: -68.332 tors. eta vs tors. theta energy: -148.959 Dist. restrs. and SS energy: -311.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1787.733332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.733332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.933332 (E_RNA) where: Base-Base interactions energy: -1008.683 where: short stacking energy: -397.911 Base-Backbone interact. energy: -6.659 local terms energy: -473.591064 where: bonds (distance) C4'-P energy: -77.758 bonds (distance) P-C4' energy: -80.695 flat angles C4'-P-C4' energy: -106.154 flat angles P-C4'-P energy: -66.541 tors. eta vs tors. theta energy: -142.443 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1781.788294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.788294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.988294 (E_RNA) where: Base-Base interactions energy: -1061.223 where: short stacking energy: -445.894 Base-Backbone interact. energy: -2.389 local terms energy: -464.376592 where: bonds (distance) C4'-P energy: -78.884 bonds (distance) P-C4' energy: -88.148 flat angles C4'-P-C4' energy: -90.625 flat angles P-C4'-P energy: -67.643 tors. eta vs tors. theta energy: -139.076 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1683.991989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.991989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.591989 (E_RNA) where: Base-Base interactions energy: -977.718 where: short stacking energy: -400.731 Base-Backbone interact. energy: 0.464 local terms energy: -431.338670 where: bonds (distance) C4'-P energy: -71.767 bonds (distance) P-C4' energy: -81.744 flat angles C4'-P-C4' energy: -97.544 flat angles P-C4'-P energy: -53.530 tors. eta vs tors. theta energy: -126.754 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1681.248560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.248560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.448560 (E_RNA) where: Base-Base interactions energy: -951.043 where: short stacking energy: -407.848 Base-Backbone interact. energy: 2.374 local terms energy: -433.779647 where: bonds (distance) C4'-P energy: -70.396 bonds (distance) P-C4' energy: -72.336 flat angles C4'-P-C4' energy: -97.405 flat angles P-C4'-P energy: -60.075 tors. eta vs tors. theta energy: -133.569 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1563.040987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.040987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.840987 (E_RNA) where: Base-Base interactions energy: -903.791 where: short stacking energy: -358.810 Base-Backbone interact. energy: -0.704 local terms energy: -408.346189 where: bonds (distance) C4'-P energy: -68.920 bonds (distance) P-C4' energy: -75.954 flat angles C4'-P-C4' energy: -92.459 flat angles P-C4'-P energy: -60.553 tors. eta vs tors. theta energy: -110.461 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1518.768786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.768786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.568786 (E_RNA) where: Base-Base interactions energy: -869.921 where: short stacking energy: -336.336 Base-Backbone interact. energy: -1.040 local terms energy: -379.608164 where: bonds (distance) C4'-P energy: -65.271 bonds (distance) P-C4' energy: -77.852 flat angles C4'-P-C4' energy: -78.148 flat angles P-C4'-P energy: -56.675 tors. eta vs tors. theta energy: -101.662 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1475.924228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.924228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.924228 (E_RNA) where: Base-Base interactions energy: -819.894 where: short stacking energy: -351.207 Base-Backbone interact. energy: -1.907 local terms energy: -384.122826 where: bonds (distance) C4'-P energy: -67.371 bonds (distance) P-C4' energy: -75.606 flat angles C4'-P-C4' energy: -86.703 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -119.769 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1388.372009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.372009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.372009 (E_RNA) where: Base-Base interactions energy: -764.405 where: short stacking energy: -305.914 Base-Backbone interact. energy: 3.404 local terms energy: -357.370572 where: bonds (distance) C4'-P energy: -73.831 bonds (distance) P-C4' energy: -81.000 flat angles C4'-P-C4' energy: -72.216 flat angles P-C4'-P energy: -42.337 tors. eta vs tors. theta energy: -87.987 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -968.719039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.719039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.319039 (E_RNA) where: Base-Base interactions energy: -520.569 where: short stacking energy: -212.000 Base-Backbone interact. energy: 1.475 local terms energy: -273.224482 where: bonds (distance) C4'-P energy: -58.865 bonds (distance) P-C4' energy: -77.324 flat angles C4'-P-C4' energy: -71.126 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -33.487 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1901.642554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.642554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.842554 (E_RNA) where: Base-Base interactions energy: -1086.054 where: short stacking energy: -456.700 Base-Backbone interact. energy: -1.142 local terms energy: -515.646068 where: bonds (distance) C4'-P energy: -80.186 bonds (distance) P-C4' energy: -92.865 flat angles C4'-P-C4' energy: -111.397 flat angles P-C4'-P energy: -76.247 tors. eta vs tors. theta energy: -154.951 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1795.785889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.785889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.185889 (E_RNA) where: Base-Base interactions energy: -1041.613 where: short stacking energy: -433.951 Base-Backbone interact. energy: -0.575 local terms energy: -461.998504 where: bonds (distance) C4'-P energy: -83.788 bonds (distance) P-C4' energy: -88.789 flat angles C4'-P-C4' energy: -94.726 flat angles P-C4'-P energy: -56.787 tors. eta vs tors. theta energy: -137.908 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1748.550081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.550081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.150081 (E_RNA) where: Base-Base interactions energy: -1048.981 where: short stacking energy: -414.869 Base-Backbone interact. energy: 0.060 local terms energy: -451.229394 where: bonds (distance) C4'-P energy: -73.309 bonds (distance) P-C4' energy: -87.232 flat angles C4'-P-C4' energy: -107.151 flat angles P-C4'-P energy: -61.414 tors. eta vs tors. theta energy: -122.123 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1704.081620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.081620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.081620 (E_RNA) where: Base-Base interactions energy: -1000.044 where: short stacking energy: -411.110 Base-Backbone interact. energy: 5.127 local terms energy: -439.164497 where: bonds (distance) C4'-P energy: -78.126 bonds (distance) P-C4' energy: -83.074 flat angles C4'-P-C4' energy: -82.149 flat angles P-C4'-P energy: -57.000 tors. eta vs tors. theta energy: -138.816 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1663.381645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.381645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.781645 (E_RNA) where: Base-Base interactions energy: -939.844 where: short stacking energy: -390.430 Base-Backbone interact. energy: 0.283 local terms energy: -432.220192 where: bonds (distance) C4'-P energy: -79.738 bonds (distance) P-C4' energy: -65.096 flat angles C4'-P-C4' energy: -93.863 flat angles P-C4'-P energy: -59.726 tors. eta vs tors. theta energy: -133.798 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1582.779395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.779395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.579395 (E_RNA) where: Base-Base interactions energy: -908.700 where: short stacking energy: -379.055 Base-Backbone interact. energy: 2.771 local terms energy: -435.650016 where: bonds (distance) C4'-P energy: -77.749 bonds (distance) P-C4' energy: -71.653 flat angles C4'-P-C4' energy: -96.103 flat angles P-C4'-P energy: -61.222 tors. eta vs tors. theta energy: -128.923 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1556.166469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.166469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.566469 (E_RNA) where: Base-Base interactions energy: -881.659 where: short stacking energy: -352.329 Base-Backbone interact. energy: -0.681 local terms energy: -382.226689 where: bonds (distance) C4'-P energy: -60.530 bonds (distance) P-C4' energy: -83.244 flat angles C4'-P-C4' energy: -88.024 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -120.875 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1508.721206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.721206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.321206 (E_RNA) where: Base-Base interactions energy: -849.844 where: short stacking energy: -346.944 Base-Backbone interact. energy: -0.340 local terms energy: -392.136892 where: bonds (distance) C4'-P energy: -66.161 bonds (distance) P-C4' energy: -63.741 flat angles C4'-P-C4' energy: -89.528 flat angles P-C4'-P energy: -71.198 tors. eta vs tors. theta energy: -101.509 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1401.347673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.347673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.747673 (E_RNA) where: Base-Base interactions energy: -756.399 where: short stacking energy: -311.259 Base-Backbone interact. energy: -0.614 local terms energy: -352.734395 where: bonds (distance) C4'-P energy: -51.335 bonds (distance) P-C4' energy: -88.775 flat angles C4'-P-C4' energy: -85.106 flat angles P-C4'-P energy: -47.847 tors. eta vs tors. theta energy: -79.672 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1008.081585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.081585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.481585 (E_RNA) where: Base-Base interactions energy: -534.748 where: short stacking energy: -219.543 Base-Backbone interact. energy: 1.274 local terms energy: -291.006801 where: bonds (distance) C4'-P energy: -60.363 bonds (distance) P-C4' energy: -83.811 flat angles C4'-P-C4' energy: -72.489 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1905.261025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.261025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.061025 (E_RNA) where: Base-Base interactions energy: -1104.520 where: short stacking energy: -466.119 Base-Backbone interact. energy: -1.338 local terms energy: -495.202551 where: bonds (distance) C4'-P energy: -89.315 bonds (distance) P-C4' energy: -91.010 flat angles C4'-P-C4' energy: -96.797 flat angles P-C4'-P energy: -72.279 tors. eta vs tors. theta energy: -145.802 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1797.640843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.640843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.840843 (E_RNA) where: Base-Base interactions energy: -1030.263 where: short stacking energy: -434.602 Base-Backbone interact. energy: 3.962 local terms energy: -472.539569 where: bonds (distance) C4'-P energy: -85.090 bonds (distance) P-C4' energy: -83.552 flat angles C4'-P-C4' energy: -92.670 flat angles P-C4'-P energy: -65.294 tors. eta vs tors. theta energy: -145.933 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1746.467793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.467793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.267793 (E_RNA) where: Base-Base interactions energy: -1026.994 where: short stacking energy: -414.253 Base-Backbone interact. energy: -3.533 local terms energy: -456.739962 where: bonds (distance) C4'-P energy: -78.553 bonds (distance) P-C4' energy: -85.158 flat angles C4'-P-C4' energy: -96.784 flat angles P-C4'-P energy: -66.748 tors. eta vs tors. theta energy: -129.497 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1712.257213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.257213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.657213 (E_RNA) where: Base-Base interactions energy: -963.110 where: short stacking energy: -401.698 Base-Backbone interact. energy: -0.992 local terms energy: -456.554847 where: bonds (distance) C4'-P energy: -91.666 bonds (distance) P-C4' energy: -72.621 flat angles C4'-P-C4' energy: -100.659 flat angles P-C4'-P energy: -64.571 tors. eta vs tors. theta energy: -127.038 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1712.961279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.961279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.161279 (E_RNA) where: Base-Base interactions energy: -996.573 where: short stacking energy: -411.597 Base-Backbone interact. energy: -1.207 local terms energy: -434.380942 where: bonds (distance) C4'-P energy: -71.908 bonds (distance) P-C4' energy: -85.880 flat angles C4'-P-C4' energy: -81.876 flat angles P-C4'-P energy: -58.561 tors. eta vs tors. theta energy: -136.155 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1581.729772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.729772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.729772 (E_RNA) where: Base-Base interactions energy: -932.112 where: short stacking energy: -366.305 Base-Backbone interact. energy: -0.668 local terms energy: -396.949445 where: bonds (distance) C4'-P energy: -73.535 bonds (distance) P-C4' energy: -84.964 flat angles C4'-P-C4' energy: -81.556 flat angles P-C4'-P energy: -36.784 tors. eta vs tors. theta energy: -120.111 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1518.810865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.810865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.810865 (E_RNA) where: Base-Base interactions energy: -867.966 where: short stacking energy: -346.500 Base-Backbone interact. energy: -2.216 local terms energy: -378.628882 where: bonds (distance) C4'-P energy: -63.412 bonds (distance) P-C4' energy: -78.876 flat angles C4'-P-C4' energy: -86.153 flat angles P-C4'-P energy: -48.169 tors. eta vs tors. theta energy: -102.019 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1503.010877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.010877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.410877 (E_RNA) where: Base-Base interactions energy: -816.003 where: short stacking energy: -322.774 Base-Backbone interact. energy: -0.379 local terms energy: -386.028508 where: bonds (distance) C4'-P energy: -83.353 bonds (distance) P-C4' energy: -62.113 flat angles C4'-P-C4' energy: -80.816 flat angles P-C4'-P energy: -40.811 tors. eta vs tors. theta energy: -118.936 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1388.552805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.552805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.152805 (E_RNA) where: Base-Base interactions energy: -779.222 where: short stacking energy: -303.053 Base-Backbone interact. energy: 0.990 local terms energy: -361.920860 where: bonds (distance) C4'-P energy: -72.425 bonds (distance) P-C4' energy: -84.910 flat angles C4'-P-C4' energy: -76.159 flat angles P-C4'-P energy: -42.018 tors. eta vs tors. theta energy: -86.409 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -975.242074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.242074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.442074 (E_RNA) where: Base-Base interactions energy: -498.818 where: short stacking energy: -203.198 Base-Backbone interact. energy: -1.569 local terms energy: -302.054936 where: bonds (distance) C4'-P energy: -76.294 bonds (distance) P-C4' energy: -78.820 flat angles C4'-P-C4' energy: -71.440 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -42.340 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1898.877804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.877804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.277804 (E_RNA) where: Base-Base interactions energy: -1079.168 where: short stacking energy: -465.489 Base-Backbone interact. energy: -0.473 local terms energy: -509.636894 where: bonds (distance) C4'-P energy: -81.866 bonds (distance) P-C4' energy: -90.670 flat angles C4'-P-C4' energy: -106.517 flat angles P-C4'-P energy: -76.299 tors. eta vs tors. theta energy: -154.284 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1802.448302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.448302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.248302 (E_RNA) where: Base-Base interactions energy: -1042.196 where: short stacking energy: -419.331 Base-Backbone interact. energy: 4.896 local terms energy: -451.948182 where: bonds (distance) C4'-P energy: -82.776 bonds (distance) P-C4' energy: -83.626 flat angles C4'-P-C4' energy: -97.121 flat angles P-C4'-P energy: -60.102 tors. eta vs tors. theta energy: -128.322 Dist. restrs. and SS energy: -313.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1751.769615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.769615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.369615 (E_RNA) where: Base-Base interactions energy: -1001.280 where: short stacking energy: -423.702 Base-Backbone interact. energy: -3.605 local terms energy: -480.484238 where: bonds (distance) C4'-P energy: -88.057 bonds (distance) P-C4' energy: -90.582 flat angles C4'-P-C4' energy: -103.601 flat angles P-C4'-P energy: -64.342 tors. eta vs tors. theta energy: -133.901 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1701.678838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.678838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.478838 (E_RNA) where: Base-Base interactions energy: -951.361 where: short stacking energy: -400.389 Base-Backbone interact. energy: -2.397 local terms energy: -452.720479 where: bonds (distance) C4'-P energy: -83.566 bonds (distance) P-C4' energy: -79.470 flat angles C4'-P-C4' energy: -89.386 flat angles P-C4'-P energy: -69.532 tors. eta vs tors. theta energy: -130.768 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1690.868876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.868876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.468876 (E_RNA) where: Base-Base interactions energy: -993.654 where: short stacking energy: -415.652 Base-Backbone interact. energy: 8.934 local terms energy: -439.748180 where: bonds (distance) C4'-P energy: -75.074 bonds (distance) P-C4' energy: -82.560 flat angles C4'-P-C4' energy: -90.014 flat angles P-C4'-P energy: -65.605 tors. eta vs tors. theta energy: -126.495 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1612.020422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.020422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.420422 (E_RNA) where: Base-Base interactions energy: -930.453 where: short stacking energy: -371.358 Base-Backbone interact. energy: -2.043 local terms energy: -414.924454 where: bonds (distance) C4'-P energy: -75.411 bonds (distance) P-C4' energy: -73.741 flat angles C4'-P-C4' energy: -92.538 flat angles P-C4'-P energy: -55.684 tors. eta vs tors. theta energy: -117.550 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1519.199213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.199213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.599213 (E_RNA) where: Base-Base interactions energy: -836.579 where: short stacking energy: -362.499 Base-Backbone interact. energy: 1.205 local terms energy: -419.225324 where: bonds (distance) C4'-P energy: -81.634 bonds (distance) P-C4' energy: -81.018 flat angles C4'-P-C4' energy: -83.163 flat angles P-C4'-P energy: -56.120 tors. eta vs tors. theta energy: -117.290 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1479.383309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.383309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.983309 (E_RNA) where: Base-Base interactions energy: -812.588 where: short stacking energy: -337.979 Base-Backbone interact. energy: -2.516 local terms energy: -379.879594 where: bonds (distance) C4'-P energy: -79.391 bonds (distance) P-C4' energy: -57.657 flat angles C4'-P-C4' energy: -83.418 flat angles P-C4'-P energy: -54.680 tors. eta vs tors. theta energy: -104.733 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1378.561170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.561170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.561170 (E_RNA) where: Base-Base interactions energy: -751.446 where: short stacking energy: -299.174 Base-Backbone interact. energy: 2.574 local terms energy: -368.689966 where: bonds (distance) C4'-P energy: -75.530 bonds (distance) P-C4' energy: -69.406 flat angles C4'-P-C4' energy: -88.751 flat angles P-C4'-P energy: -49.243 tors. eta vs tors. theta energy: -85.760 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -976.169913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.169913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.369913 (E_RNA) where: Base-Base interactions energy: -520.758 where: short stacking energy: -225.885 Base-Backbone interact. energy: 0.353 local terms energy: -282.965092 where: bonds (distance) C4'-P energy: -71.983 bonds (distance) P-C4' energy: -63.395 flat angles C4'-P-C4' energy: -66.427 flat angles P-C4'-P energy: -40.715 tors. eta vs tors. theta energy: -40.445 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1885.599854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.599854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.399854 (E_RNA) where: Base-Base interactions energy: -1079.732 where: short stacking energy: -454.456 Base-Backbone interact. energy: 2.970 local terms energy: -504.637936 where: bonds (distance) C4'-P energy: -80.556 bonds (distance) P-C4' energy: -97.937 flat angles C4'-P-C4' energy: -102.986 flat angles P-C4'-P energy: -73.085 tors. eta vs tors. theta energy: -150.074 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1805.864983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.864983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.464983 (E_RNA) where: Base-Base interactions energy: -1037.959 where: short stacking energy: -428.431 Base-Backbone interact. energy: 1.052 local terms energy: -475.558403 where: bonds (distance) C4'-P energy: -84.739 bonds (distance) P-C4' energy: -96.903 flat angles C4'-P-C4' energy: -97.973 flat angles P-C4'-P energy: -64.678 tors. eta vs tors. theta energy: -131.266 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1783.166838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.166838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.166838 (E_RNA) where: Base-Base interactions energy: -1044.100 where: short stacking energy: -426.800 Base-Backbone interact. energy: 0.680 local terms energy: -469.746650 where: bonds (distance) C4'-P energy: -86.294 bonds (distance) P-C4' energy: -84.636 flat angles C4'-P-C4' energy: -88.671 flat angles P-C4'-P energy: -73.534 tors. eta vs tors. theta energy: -136.613 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1740.222159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.222159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.022159 (E_RNA) where: Base-Base interactions energy: -999.465 where: short stacking energy: -404.331 Base-Backbone interact. energy: -1.153 local terms energy: -462.404776 where: bonds (distance) C4'-P energy: -85.217 bonds (distance) P-C4' energy: -80.638 flat angles C4'-P-C4' energy: -96.138 flat angles P-C4'-P energy: -74.775 tors. eta vs tors. theta energy: -125.636 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1674.904778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.904778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.704778 (E_RNA) where: Base-Base interactions energy: -954.189 where: short stacking energy: -387.582 Base-Backbone interact. energy: 0.072 local terms energy: -434.587465 where: bonds (distance) C4'-P energy: -80.629 bonds (distance) P-C4' energy: -66.179 flat angles C4'-P-C4' energy: -101.375 flat angles P-C4'-P energy: -60.822 tors. eta vs tors. theta energy: -125.582 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1658.644033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.644033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.244033 (E_RNA) where: Base-Base interactions energy: -933.659 where: short stacking energy: -383.466 Base-Backbone interact. energy: -0.222 local terms energy: -458.363559 where: bonds (distance) C4'-P energy: -89.834 bonds (distance) P-C4' energy: -85.948 flat angles C4'-P-C4' energy: -91.862 flat angles P-C4'-P energy: -62.665 tors. eta vs tors. theta energy: -128.054 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1555.143759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.143759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.343759 (E_RNA) where: Base-Base interactions energy: -842.372 where: short stacking energy: -344.296 Base-Backbone interact. energy: -1.845 local terms energy: -421.126242 where: bonds (distance) C4'-P energy: -77.237 bonds (distance) P-C4' energy: -79.411 flat angles C4'-P-C4' energy: -89.763 flat angles P-C4'-P energy: -57.229 tors. eta vs tors. theta energy: -117.487 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1503.443576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.443576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.243576 (E_RNA) where: Base-Base interactions energy: -832.211 where: short stacking energy: -335.636 Base-Backbone interact. energy: -2.743 local terms energy: -400.288915 where: bonds (distance) C4'-P energy: -81.821 bonds (distance) P-C4' energy: -70.543 flat angles C4'-P-C4' energy: -86.959 flat angles P-C4'-P energy: -54.453 tors. eta vs tors. theta energy: -106.513 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1399.841965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.841965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.641965 (E_RNA) where: Base-Base interactions energy: -785.332 where: short stacking energy: -311.330 Base-Backbone interact. energy: 0.098 local terms energy: -337.408327 where: bonds (distance) C4'-P energy: -55.736 bonds (distance) P-C4' energy: -60.784 flat angles C4'-P-C4' energy: -76.200 flat angles P-C4'-P energy: -54.206 tors. eta vs tors. theta energy: -90.482 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -981.791839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.791839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.391839 (E_RNA) where: Base-Base interactions energy: -520.238 where: short stacking energy: -222.473 Base-Backbone interact. energy: -0.076 local terms energy: -312.078097 where: bonds (distance) C4'-P energy: -67.355 bonds (distance) P-C4' energy: -69.447 flat angles C4'-P-C4' energy: -87.502 flat angles P-C4'-P energy: -38.253 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1883.294285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.294285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.294285 (E_RNA) where: Base-Base interactions energy: -1070.919 where: short stacking energy: -461.136 Base-Backbone interact. energy: -1.084 local terms energy: -514.291078 where: bonds (distance) C4'-P energy: -95.623 bonds (distance) P-C4' energy: -90.077 flat angles C4'-P-C4' energy: -106.852 flat angles P-C4'-P energy: -69.757 tors. eta vs tors. theta energy: -151.982 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1796.906024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.906024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.706024 (E_RNA) where: Base-Base interactions energy: -1023.190 where: short stacking energy: -405.271 Base-Backbone interact. energy: -3.999 local terms energy: -465.516645 where: bonds (distance) C4'-P energy: -87.567 bonds (distance) P-C4' energy: -88.304 flat angles C4'-P-C4' energy: -104.356 flat angles P-C4'-P energy: -51.597 tors. eta vs tors. theta energy: -133.692 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1737.463106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.463106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.863106 (E_RNA) where: Base-Base interactions energy: -988.931 where: short stacking energy: -420.672 Base-Backbone interact. energy: -3.278 local terms energy: -462.654057 where: bonds (distance) C4'-P energy: -79.836 bonds (distance) P-C4' energy: -79.985 flat angles C4'-P-C4' energy: -98.223 flat angles P-C4'-P energy: -67.665 tors. eta vs tors. theta energy: -136.945 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1733.749134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.749134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.549134 (E_RNA) where: Base-Base interactions energy: -1005.192 where: short stacking energy: -410.074 Base-Backbone interact. energy: -0.714 local terms energy: -459.642749 where: bonds (distance) C4'-P energy: -74.806 bonds (distance) P-C4' energy: -86.632 flat angles C4'-P-C4' energy: -105.257 flat angles P-C4'-P energy: -58.828 tors. eta vs tors. theta energy: -134.119 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1693.837261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.837261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.037261 (E_RNA) where: Base-Base interactions energy: -985.830 where: short stacking energy: -404.477 Base-Backbone interact. energy: 2.228 local terms energy: -438.434562 where: bonds (distance) C4'-P energy: -69.740 bonds (distance) P-C4' energy: -81.388 flat angles C4'-P-C4' energy: -97.886 flat angles P-C4'-P energy: -54.140 tors. eta vs tors. theta energy: -135.281 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1650.854054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.854054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.654054 (E_RNA) where: Base-Base interactions energy: -912.299 where: short stacking energy: -362.476 Base-Backbone interact. energy: -1.635 local terms energy: -432.720341 where: bonds (distance) C4'-P energy: -76.822 bonds (distance) P-C4' energy: -84.547 flat angles C4'-P-C4' energy: -89.720 flat angles P-C4'-P energy: -56.733 tors. eta vs tors. theta energy: -124.898 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1560.110097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.110097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.110097 (E_RNA) where: Base-Base interactions energy: -886.736 where: short stacking energy: -356.860 Base-Backbone interact. energy: -1.811 local terms energy: -392.563221 where: bonds (distance) C4'-P energy: -65.777 bonds (distance) P-C4' energy: -77.014 flat angles C4'-P-C4' energy: -78.597 flat angles P-C4'-P energy: -51.076 tors. eta vs tors. theta energy: -120.098 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1433.425454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.425454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.225454 (E_RNA) where: Base-Base interactions energy: -780.872 where: short stacking energy: -318.114 Base-Backbone interact. energy: -0.324 local terms energy: -393.029461 where: bonds (distance) C4'-P energy: -75.444 bonds (distance) P-C4' energy: -88.016 flat angles C4'-P-C4' energy: -81.003 flat angles P-C4'-P energy: -44.914 tors. eta vs tors. theta energy: -103.652 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1431.387423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.387423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.787423 (E_RNA) where: Base-Base interactions energy: -804.714 where: short stacking energy: -331.802 Base-Backbone interact. energy: -1.886 local terms energy: -351.187145 where: bonds (distance) C4'-P energy: -63.494 bonds (distance) P-C4' energy: -68.238 flat angles C4'-P-C4' energy: -80.171 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -104.583 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -936.121510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.121510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.521510 (E_RNA) where: Base-Base interactions energy: -493.477 where: short stacking energy: -201.491 Base-Backbone interact. energy: 6.522 local terms energy: -292.565907 where: bonds (distance) C4'-P energy: -54.293 bonds (distance) P-C4' energy: -78.699 flat angles C4'-P-C4' energy: -75.695 flat angles P-C4'-P energy: -39.550 tors. eta vs tors. theta energy: -44.329 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1874.496825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.496825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.496825 (E_RNA) where: Base-Base interactions energy: -1070.827 where: short stacking energy: -469.364 Base-Backbone interact. energy: 0.162 local terms energy: -515.831279 where: bonds (distance) C4'-P energy: -83.448 bonds (distance) P-C4' energy: -105.447 flat angles C4'-P-C4' energy: -101.869 flat angles P-C4'-P energy: -72.892 tors. eta vs tors. theta energy: -152.176 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1808.039578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.039578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.839578 (E_RNA) where: Base-Base interactions energy: -1039.409 where: short stacking energy: -447.674 Base-Backbone interact. energy: -4.391 local terms energy: -469.039285 where: bonds (distance) C4'-P energy: -91.038 bonds (distance) P-C4' energy: -74.391 flat angles C4'-P-C4' energy: -103.034 flat angles P-C4'-P energy: -60.183 tors. eta vs tors. theta energy: -140.394 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1729.388119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.388119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.788119 (E_RNA) where: Base-Base interactions energy: -977.665 where: short stacking energy: -393.666 Base-Backbone interact. energy: -1.878 local terms energy: -449.244452 where: bonds (distance) C4'-P energy: -88.350 bonds (distance) P-C4' energy: -88.308 flat angles C4'-P-C4' energy: -92.716 flat angles P-C4'-P energy: -64.894 tors. eta vs tors. theta energy: -114.976 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1701.284644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.284644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.284644 (E_RNA) where: Base-Base interactions energy: -978.518 where: short stacking energy: -405.348 Base-Backbone interact. energy: -1.213 local terms energy: -451.553322 where: bonds (distance) C4'-P energy: -68.157 bonds (distance) P-C4' energy: -96.033 flat angles C4'-P-C4' energy: -95.030 flat angles P-C4'-P energy: -55.412 tors. eta vs tors. theta energy: -136.921 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1720.834581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.834581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.834581 (E_RNA) where: Base-Base interactions energy: -1012.939 where: short stacking energy: -429.893 Base-Backbone interact. energy: -3.275 local terms energy: -443.620758 where: bonds (distance) C4'-P energy: -78.822 bonds (distance) P-C4' energy: -75.453 flat angles C4'-P-C4' energy: -90.990 flat angles P-C4'-P energy: -67.711 tors. eta vs tors. theta energy: -130.645 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1664.130230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.130230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.730230 (E_RNA) where: Base-Base interactions energy: -962.962 where: short stacking energy: -385.410 Base-Backbone interact. energy: -1.438 local terms energy: -415.330683 where: bonds (distance) C4'-P energy: -77.710 bonds (distance) P-C4' energy: -72.657 flat angles C4'-P-C4' energy: -82.671 flat angles P-C4'-P energy: -60.062 tors. eta vs tors. theta energy: -122.231 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1545.424139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.424139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.424139 (E_RNA) where: Base-Base interactions energy: -873.958 where: short stacking energy: -332.234 Base-Backbone interact. energy: -2.345 local terms energy: -399.121012 where: bonds (distance) C4'-P energy: -72.547 bonds (distance) P-C4' energy: -86.124 flat angles C4'-P-C4' energy: -83.091 flat angles P-C4'-P energy: -40.193 tors. eta vs tors. theta energy: -117.166 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1448.123219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.123219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.923219 (E_RNA) where: Base-Base interactions energy: -813.836 where: short stacking energy: -332.551 Base-Backbone interact. energy: -0.829 local terms energy: -365.258131 where: bonds (distance) C4'-P energy: -57.307 bonds (distance) P-C4' energy: -68.833 flat angles C4'-P-C4' energy: -70.496 flat angles P-C4'-P energy: -59.064 tors. eta vs tors. theta energy: -109.558 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1366.037786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.037786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.837786 (E_RNA) where: Base-Base interactions energy: -767.257 where: short stacking energy: -298.944 Base-Backbone interact. energy: 5.011 local terms energy: -344.591026 where: bonds (distance) C4'-P energy: -65.781 bonds (distance) P-C4' energy: -58.435 flat angles C4'-P-C4' energy: -78.366 flat angles P-C4'-P energy: -55.783 tors. eta vs tors. theta energy: -86.226 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -988.131834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.131834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.731834 (E_RNA) where: Base-Base interactions energy: -522.651 where: short stacking energy: -206.746 Base-Backbone interact. energy: -3.750 local terms energy: -294.330742 where: bonds (distance) C4'-P energy: -67.777 bonds (distance) P-C4' energy: -74.969 flat angles C4'-P-C4' energy: -56.676 flat angles P-C4'-P energy: -52.651 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1889.128711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.128711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.528711 (E_RNA) where: Base-Base interactions energy: -1073.470 where: short stacking energy: -452.915 Base-Backbone interact. energy: -0.954 local terms energy: -505.104388 where: bonds (distance) C4'-P energy: -85.452 bonds (distance) P-C4' energy: -91.972 flat angles C4'-P-C4' energy: -99.892 flat angles P-C4'-P energy: -77.654 tors. eta vs tors. theta energy: -150.134 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1816.347009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.347009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.747009 (E_RNA) where: Base-Base interactions energy: -1041.676 where: short stacking energy: -430.693 Base-Backbone interact. energy: 0.892 local terms energy: -483.963634 where: bonds (distance) C4'-P energy: -91.658 bonds (distance) P-C4' energy: -88.496 flat angles C4'-P-C4' energy: -94.097 flat angles P-C4'-P energy: -67.609 tors. eta vs tors. theta energy: -142.104 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1734.501659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.501659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.301659 (E_RNA) where: Base-Base interactions energy: -972.468 where: short stacking energy: -421.093 Base-Backbone interact. energy: 4.225 local terms energy: -471.058645 where: bonds (distance) C4'-P energy: -85.017 bonds (distance) P-C4' energy: -81.171 flat angles C4'-P-C4' energy: -93.415 flat angles P-C4'-P energy: -67.852 tors. eta vs tors. theta energy: -143.604 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1695.645003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.645003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.645003 (E_RNA) where: Base-Base interactions energy: -1013.041 where: short stacking energy: -408.970 Base-Backbone interact. energy: 4.940 local terms energy: -417.543658 where: bonds (distance) C4'-P energy: -84.003 bonds (distance) P-C4' energy: -66.114 flat angles C4'-P-C4' energy: -85.705 flat angles P-C4'-P energy: -56.210 tors. eta vs tors. theta energy: -125.512 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1690.758184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.758184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.158184 (E_RNA) where: Base-Base interactions energy: -982.466 where: short stacking energy: -412.357 Base-Backbone interact. energy: -2.889 local terms energy: -449.803948 where: bonds (distance) C4'-P energy: -82.053 bonds (distance) P-C4' energy: -86.460 flat angles C4'-P-C4' energy: -90.522 flat angles P-C4'-P energy: -61.650 tors. eta vs tors. theta energy: -129.119 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1660.744524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.744524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.144524 (E_RNA) where: Base-Base interactions energy: -960.495 where: short stacking energy: -407.371 Base-Backbone interact. energy: 2.821 local terms energy: -411.470682 where: bonds (distance) C4'-P energy: -73.506 bonds (distance) P-C4' energy: -69.156 flat angles C4'-P-C4' energy: -85.808 flat angles P-C4'-P energy: -58.627 tors. eta vs tors. theta energy: -124.374 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1553.646550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.646550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.846550 (E_RNA) where: Base-Base interactions energy: -858.086 where: short stacking energy: -354.368 Base-Backbone interact. energy: -0.980 local terms energy: -404.780759 where: bonds (distance) C4'-P energy: -66.987 bonds (distance) P-C4' energy: -83.241 flat angles C4'-P-C4' energy: -77.132 flat angles P-C4'-P energy: -62.368 tors. eta vs tors. theta energy: -115.052 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1454.852984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.852984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.452984 (E_RNA) where: Base-Base interactions energy: -812.403 where: short stacking energy: -306.806 Base-Backbone interact. energy: -1.510 local terms energy: -383.539757 where: bonds (distance) C4'-P energy: -66.051 bonds (distance) P-C4' energy: -89.224 flat angles C4'-P-C4' energy: -86.984 flat angles P-C4'-P energy: -48.402 tors. eta vs tors. theta energy: -92.879 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1406.467029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.467029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.467029 (E_RNA) where: Base-Base interactions energy: -779.767 where: short stacking energy: -316.709 Base-Backbone interact. energy: -0.793 local terms energy: -346.907053 where: bonds (distance) C4'-P energy: -60.546 bonds (distance) P-C4' energy: -63.491 flat angles C4'-P-C4' energy: -79.445 flat angles P-C4'-P energy: -43.397 tors. eta vs tors. theta energy: -100.028 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -976.991974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.991974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.991974 (E_RNA) where: Base-Base interactions energy: -507.610 where: short stacking energy: -216.149 Base-Backbone interact. energy: 0.244 local terms energy: -316.625063 where: bonds (distance) C4'-P energy: -71.654 bonds (distance) P-C4' energy: -79.621 flat angles C4'-P-C4' energy: -77.264 flat angles P-C4'-P energy: -40.594 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1890.675759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.675759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.675759 (E_RNA) where: Base-Base interactions energy: -1066.371 where: short stacking energy: -448.433 Base-Backbone interact. energy: -0.333 local terms energy: -517.971829 where: bonds (distance) C4'-P energy: -94.365 bonds (distance) P-C4' energy: -91.161 flat angles C4'-P-C4' energy: -111.505 flat angles P-C4'-P energy: -74.179 tors. eta vs tors. theta energy: -146.762 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1796.197438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.197438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.197438 (E_RNA) where: Base-Base interactions energy: -1042.274 where: short stacking energy: -435.934 Base-Backbone interact. energy: -3.301 local terms energy: -462.622422 where: bonds (distance) C4'-P energy: -89.025 bonds (distance) P-C4' energy: -85.826 flat angles C4'-P-C4' energy: -90.287 flat angles P-C4'-P energy: -60.622 tors. eta vs tors. theta energy: -136.863 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1774.676301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.676301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.476301 (E_RNA) where: Base-Base interactions energy: -1019.694 where: short stacking energy: -419.224 Base-Backbone interact. energy: 1.847 local terms energy: -461.628967 where: bonds (distance) C4'-P energy: -85.804 bonds (distance) P-C4' energy: -81.770 flat angles C4'-P-C4' energy: -101.998 flat angles P-C4'-P energy: -59.593 tors. eta vs tors. theta energy: -132.464 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1703.987786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.987786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.587786 (E_RNA) where: Base-Base interactions energy: -993.464 where: short stacking energy: -396.256 Base-Backbone interact. energy: -0.355 local terms energy: -434.769446 where: bonds (distance) C4'-P energy: -69.811 bonds (distance) P-C4' energy: -86.128 flat angles C4'-P-C4' energy: -91.090 flat angles P-C4'-P energy: -57.987 tors. eta vs tors. theta energy: -129.753 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1684.152436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.152436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.952436 (E_RNA) where: Base-Base interactions energy: -988.364 where: short stacking energy: -396.777 Base-Backbone interact. energy: -3.870 local terms energy: -441.718436 where: bonds (distance) C4'-P energy: -72.785 bonds (distance) P-C4' energy: -89.166 flat angles C4'-P-C4' energy: -92.685 flat angles P-C4'-P energy: -57.076 tors. eta vs tors. theta energy: -130.006 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1660.142653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.142653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.342653 (E_RNA) where: Base-Base interactions energy: -934.318 where: short stacking energy: -390.586 Base-Backbone interact. energy: -2.987 local terms energy: -442.037912 where: bonds (distance) C4'-P energy: -80.261 bonds (distance) P-C4' energy: -86.947 flat angles C4'-P-C4' energy: -88.161 flat angles P-C4'-P energy: -58.894 tors. eta vs tors. theta energy: -127.775 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1604.232912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.232912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.232912 (E_RNA) where: Base-Base interactions energy: -891.981 where: short stacking energy: -375.387 Base-Backbone interact. energy: -0.852 local terms energy: -423.400364 where: bonds (distance) C4'-P energy: -80.617 bonds (distance) P-C4' energy: -66.517 flat angles C4'-P-C4' energy: -87.963 flat angles P-C4'-P energy: -49.503 tors. eta vs tors. theta energy: -138.800 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1440.105791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.105791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.305791 (E_RNA) where: Base-Base interactions energy: -834.885 where: short stacking energy: -324.188 Base-Backbone interact. energy: 0.301 local terms energy: -342.721755 where: bonds (distance) C4'-P energy: -71.326 bonds (distance) P-C4' energy: -62.007 flat angles C4'-P-C4' energy: -66.003 flat angles P-C4'-P energy: -45.520 tors. eta vs tors. theta energy: -97.866 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1375.525893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.525893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.725893 (E_RNA) where: Base-Base interactions energy: -747.714 where: short stacking energy: -310.886 Base-Backbone interact. energy: -0.880 local terms energy: -355.132629 where: bonds (distance) C4'-P energy: -59.282 bonds (distance) P-C4' energy: -65.173 flat angles C4'-P-C4' energy: -87.471 flat angles P-C4'-P energy: -54.402 tors. eta vs tors. theta energy: -88.804 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -939.948028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.948028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.148028 (E_RNA) where: Base-Base interactions energy: -494.053 where: short stacking energy: -201.090 Base-Backbone interact. energy: 0.255 local terms energy: -282.350243 where: bonds (distance) C4'-P energy: -69.608 bonds (distance) P-C4' energy: -74.525 flat angles C4'-P-C4' energy: -70.976 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -33.708 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1901.082634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.082634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.682634 (E_RNA) where: Base-Base interactions energy: -1104.615 where: short stacking energy: -474.579 Base-Backbone interact. energy: -1.350 local terms energy: -501.717620 where: bonds (distance) C4'-P energy: -89.290 bonds (distance) P-C4' energy: -87.717 flat angles C4'-P-C4' energy: -100.901 flat angles P-C4'-P energy: -72.213 tors. eta vs tors. theta energy: -151.598 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1798.871541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.871541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.071541 (E_RNA) where: Base-Base interactions energy: -1065.843 where: short stacking energy: -425.036 Base-Backbone interact. energy: -0.959 local terms energy: -460.269364 where: bonds (distance) C4'-P energy: -83.202 bonds (distance) P-C4' energy: -87.724 flat angles C4'-P-C4' energy: -102.963 flat angles P-C4'-P energy: -60.808 tors. eta vs tors. theta energy: -125.572 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1723.664848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.664848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.264848 (E_RNA) where: Base-Base interactions energy: -977.908 where: short stacking energy: -425.157 Base-Backbone interact. energy: -3.872 local terms energy: -466.484813 where: bonds (distance) C4'-P energy: -82.410 bonds (distance) P-C4' energy: -91.755 flat angles C4'-P-C4' energy: -101.214 flat angles P-C4'-P energy: -55.180 tors. eta vs tors. theta energy: -135.927 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1710.193395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.193395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.193395 (E_RNA) where: Base-Base interactions energy: -981.815 where: short stacking energy: -400.621 Base-Backbone interact. energy: -0.927 local terms energy: -448.451047 where: bonds (distance) C4'-P energy: -83.033 bonds (distance) P-C4' energy: -90.864 flat angles C4'-P-C4' energy: -91.455 flat angles P-C4'-P energy: -50.547 tors. eta vs tors. theta energy: -132.552 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1680.293814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.293814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.693814 (E_RNA) where: Base-Base interactions energy: -1013.611 where: short stacking energy: -406.118 Base-Backbone interact. energy: -0.780 local terms energy: -419.302458 where: bonds (distance) C4'-P energy: -77.836 bonds (distance) P-C4' energy: -74.845 flat angles C4'-P-C4' energy: -82.156 flat angles P-C4'-P energy: -58.549 tors. eta vs tors. theta energy: -125.917 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1599.140239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.140239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.540239 (E_RNA) where: Base-Base interactions energy: -906.022 where: short stacking energy: -373.801 Base-Backbone interact. energy: 2.506 local terms energy: -422.024750 where: bonds (distance) C4'-P energy: -66.157 bonds (distance) P-C4' energy: -87.328 flat angles C4'-P-C4' energy: -90.917 flat angles P-C4'-P energy: -48.339 tors. eta vs tors. theta energy: -129.285 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1614.374771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.374771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.974771 (E_RNA) where: Base-Base interactions energy: -925.316 where: short stacking energy: -367.571 Base-Backbone interact. energy: -0.389 local terms energy: -413.269890 where: bonds (distance) C4'-P energy: -65.436 bonds (distance) P-C4' energy: -90.119 flat angles C4'-P-C4' energy: -87.242 flat angles P-C4'-P energy: -46.851 tors. eta vs tors. theta energy: -123.622 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1459.167014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.167014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.567014 (E_RNA) where: Base-Base interactions energy: -829.327 where: short stacking energy: -334.467 Base-Backbone interact. energy: -1.386 local terms energy: -363.853590 where: bonds (distance) C4'-P energy: -55.628 bonds (distance) P-C4' energy: -82.729 flat angles C4'-P-C4' energy: -82.924 flat angles P-C4'-P energy: -39.813 tors. eta vs tors. theta energy: -102.759 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1347.282170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.282170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.082170 (E_RNA) where: Base-Base interactions energy: -741.902 where: short stacking energy: -280.586 Base-Backbone interact. energy: -1.296 local terms energy: -335.884389 where: bonds (distance) C4'-P energy: -69.470 bonds (distance) P-C4' energy: -71.405 flat angles C4'-P-C4' energy: -73.877 flat angles P-C4'-P energy: -43.112 tors. eta vs tors. theta energy: -78.020 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1054.281658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.281658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.681658 (E_RNA) where: Base-Base interactions energy: -548.600 where: short stacking energy: -225.468 Base-Backbone interact. energy: -0.642 local terms energy: -330.439779 where: bonds (distance) C4'-P energy: -83.144 bonds (distance) P-C4' energy: -84.161 flat angles C4'-P-C4' energy: -67.180 flat angles P-C4'-P energy: -49.215 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1890.128576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.128576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.128576 (E_RNA) where: Base-Base interactions energy: -1083.254 where: short stacking energy: -465.055 Base-Backbone interact. energy: 0.697 local terms energy: -501.571463 where: bonds (distance) C4'-P energy: -78.110 bonds (distance) P-C4' energy: -91.592 flat angles C4'-P-C4' energy: -109.683 flat angles P-C4'-P energy: -74.625 tors. eta vs tors. theta energy: -147.562 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1788.092249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.092249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.492249 (E_RNA) where: Base-Base interactions energy: -1045.854 where: short stacking energy: -435.786 Base-Backbone interact. energy: -2.837 local terms energy: -438.801541 where: bonds (distance) C4'-P energy: -79.784 bonds (distance) P-C4' energy: -64.181 flat angles C4'-P-C4' energy: -85.256 flat angles P-C4'-P energy: -67.566 tors. eta vs tors. theta energy: -142.015 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1750.039074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.039074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.239074 (E_RNA) where: Base-Base interactions energy: -996.220 where: short stacking energy: -412.036 Base-Backbone interact. energy: -0.875 local terms energy: -472.143632 where: bonds (distance) C4'-P energy: -78.452 bonds (distance) P-C4' energy: -90.226 flat angles C4'-P-C4' energy: -100.378 flat angles P-C4'-P energy: -64.580 tors. eta vs tors. theta energy: -138.507 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1708.203090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.203090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.603090 (E_RNA) where: Base-Base interactions energy: -977.582 where: short stacking energy: -386.140 Base-Backbone interact. energy: -0.128 local terms energy: -456.893470 where: bonds (distance) C4'-P energy: -77.785 bonds (distance) P-C4' energy: -84.161 flat angles C4'-P-C4' energy: -99.904 flat angles P-C4'-P energy: -57.009 tors. eta vs tors. theta energy: -138.035 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1683.889420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.889420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.289420 (E_RNA) where: Base-Base interactions energy: -997.595 where: short stacking energy: -400.391 Base-Backbone interact. energy: 0.192 local terms energy: -448.886312 where: bonds (distance) C4'-P energy: -75.970 bonds (distance) P-C4' energy: -75.857 flat angles C4'-P-C4' energy: -96.899 flat angles P-C4'-P energy: -67.022 tors. eta vs tors. theta energy: -133.137 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1671.593353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.593353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.193353 (E_RNA) where: Base-Base interactions energy: -958.664 where: short stacking energy: -388.233 Base-Backbone interact. energy: 0.594 local terms energy: -447.123741 where: bonds (distance) C4'-P energy: -79.198 bonds (distance) P-C4' energy: -87.789 flat angles C4'-P-C4' energy: -92.275 flat angles P-C4'-P energy: -58.321 tors. eta vs tors. theta energy: -129.541 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1617.091441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.091441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.091441 (E_RNA) where: Base-Base interactions energy: -901.683 where: short stacking energy: -383.666 Base-Backbone interact. energy: -0.500 local terms energy: -426.908669 where: bonds (distance) C4'-P energy: -77.372 bonds (distance) P-C4' energy: -81.395 flat angles C4'-P-C4' energy: -101.604 flat angles P-C4'-P energy: -43.708 tors. eta vs tors. theta energy: -122.829 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1422.753050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.753050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.953050 (E_RNA) where: Base-Base interactions energy: -773.805 where: short stacking energy: -325.977 Base-Backbone interact. energy: -0.430 local terms energy: -385.717902 where: bonds (distance) C4'-P energy: -76.769 bonds (distance) P-C4' energy: -84.599 flat angles C4'-P-C4' energy: -85.445 flat angles P-C4'-P energy: -40.581 tors. eta vs tors. theta energy: -98.324 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1394.772518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.772518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.372518 (E_RNA) where: Base-Base interactions energy: -778.917 where: short stacking energy: -320.401 Base-Backbone interact. energy: 0.336 local terms energy: -349.791503 where: bonds (distance) C4'-P energy: -51.876 bonds (distance) P-C4' energy: -77.258 flat angles C4'-P-C4' energy: -77.361 flat angles P-C4'-P energy: -51.900 tors. eta vs tors. theta energy: -91.397 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1044.094556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.094556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.494556 (E_RNA) where: Base-Base interactions energy: -557.127 where: short stacking energy: -234.991 Base-Backbone interact. energy: -0.483 local terms energy: -293.884020 where: bonds (distance) C4'-P energy: -67.372 bonds (distance) P-C4' energy: -74.096 flat angles C4'-P-C4' energy: -73.898 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -44.514 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1881.255740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.255740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.055740 (E_RNA) where: Base-Base interactions energy: -1070.263 where: short stacking energy: -462.858 Base-Backbone interact. energy: 0.458 local terms energy: -516.250253 where: bonds (distance) C4'-P energy: -90.898 bonds (distance) P-C4' energy: -92.773 flat angles C4'-P-C4' energy: -109.250 flat angles P-C4'-P energy: -71.245 tors. eta vs tors. theta energy: -152.084 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1771.972482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.972482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.172482 (E_RNA) where: Base-Base interactions energy: -1018.531 where: short stacking energy: -390.054 Base-Backbone interact. energy: -0.473 local terms energy: -463.167979 where: bonds (distance) C4'-P energy: -90.683 bonds (distance) P-C4' energy: -83.207 flat angles C4'-P-C4' energy: -89.965 flat angles P-C4'-P energy: -63.284 tors. eta vs tors. theta energy: -136.028 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1767.621381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.621381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.221381 (E_RNA) where: Base-Base interactions energy: -1029.992 where: short stacking energy: -414.050 Base-Backbone interact. energy: -0.939 local terms energy: -443.290756 where: bonds (distance) C4'-P energy: -93.259 bonds (distance) P-C4' energy: -79.955 flat angles C4'-P-C4' energy: -88.065 flat angles P-C4'-P energy: -51.554 tors. eta vs tors. theta energy: -130.457 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1689.353444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.353444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.553444 (E_RNA) where: Base-Base interactions energy: -951.341 where: short stacking energy: -397.021 Base-Backbone interact. energy: -2.446 local terms energy: -454.766454 where: bonds (distance) C4'-P energy: -83.492 bonds (distance) P-C4' energy: -92.332 flat angles C4'-P-C4' energy: -87.741 flat angles P-C4'-P energy: -66.670 tors. eta vs tors. theta energy: -124.532 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1668.896782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.896782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.896782 (E_RNA) where: Base-Base interactions energy: -967.953 where: short stacking energy: -390.580 Base-Backbone interact. energy: -0.587 local terms energy: -439.356997 where: bonds (distance) C4'-P energy: -88.301 bonds (distance) P-C4' energy: -68.406 flat angles C4'-P-C4' energy: -86.955 flat angles P-C4'-P energy: -66.635 tors. eta vs tors. theta energy: -129.060 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1671.846894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.846894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.646894 (E_RNA) where: Base-Base interactions energy: -951.618 where: short stacking energy: -389.294 Base-Backbone interact. energy: -2.122 local terms energy: -467.906752 where: bonds (distance) C4'-P energy: -100.547 bonds (distance) P-C4' energy: -79.540 flat angles C4'-P-C4' energy: -94.521 flat angles P-C4'-P energy: -61.872 tors. eta vs tors. theta energy: -131.428 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1620.828530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.828530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.028530 (E_RNA) where: Base-Base interactions energy: -915.607 where: short stacking energy: -384.739 Base-Backbone interact. energy: 2.722 local terms energy: -418.143568 where: bonds (distance) C4'-P energy: -87.771 bonds (distance) P-C4' energy: -76.224 flat angles C4'-P-C4' energy: -74.672 flat angles P-C4'-P energy: -51.368 tors. eta vs tors. theta energy: -128.109 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1429.666753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.666753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.466753 (E_RNA) where: Base-Base interactions energy: -804.443 where: short stacking energy: -321.744 Base-Backbone interact. energy: 0.982 local terms energy: -367.005897 where: bonds (distance) C4'-P energy: -70.965 bonds (distance) P-C4' energy: -65.385 flat angles C4'-P-C4' energy: -80.458 flat angles P-C4'-P energy: -51.722 tors. eta vs tors. theta energy: -98.476 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1418.846370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.846370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.646370 (E_RNA) where: Base-Base interactions energy: -798.438 where: short stacking energy: -303.861 Base-Backbone interact. energy: -0.465 local terms energy: -351.743302 where: bonds (distance) C4'-P energy: -71.611 bonds (distance) P-C4' energy: -51.173 flat angles C4'-P-C4' energy: -64.762 flat angles P-C4'-P energy: -59.987 tors. eta vs tors. theta energy: -104.209 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1019.747748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.747748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.747748 (E_RNA) where: Base-Base interactions energy: -518.249 where: short stacking energy: -213.887 Base-Backbone interact. energy: 2.674 local terms energy: -315.173293 where: bonds (distance) C4'-P energy: -53.672 bonds (distance) P-C4' energy: -75.034 flat angles C4'-P-C4' energy: -75.572 flat angles P-C4'-P energy: -53.521 tors. eta vs tors. theta energy: -57.375 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1884.974100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.974100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.374100 (E_RNA) where: Base-Base interactions energy: -1061.852 where: short stacking energy: -451.825 Base-Backbone interact. energy: -1.454 local terms energy: -521.068794 where: bonds (distance) C4'-P energy: -84.827 bonds (distance) P-C4' energy: -102.557 flat angles C4'-P-C4' energy: -111.269 flat angles P-C4'-P energy: -74.232 tors. eta vs tors. theta energy: -148.183 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1785.196078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.196078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.796078 (E_RNA) where: Base-Base interactions energy: -1033.431 where: short stacking energy: -411.329 Base-Backbone interact. energy: -2.372 local terms energy: -473.993384 where: bonds (distance) C4'-P energy: -98.383 bonds (distance) P-C4' energy: -76.541 flat angles C4'-P-C4' energy: -92.416 flat angles P-C4'-P energy: -73.368 tors. eta vs tors. theta energy: -133.286 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1728.317492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.317492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.317492 (E_RNA) where: Base-Base interactions energy: -1002.787 where: short stacking energy: -404.099 Base-Backbone interact. energy: -2.528 local terms energy: -435.002364 where: bonds (distance) C4'-P energy: -72.448 bonds (distance) P-C4' energy: -79.475 flat angles C4'-P-C4' energy: -98.601 flat angles P-C4'-P energy: -63.856 tors. eta vs tors. theta energy: -120.623 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1733.761008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.761008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.161008 (E_RNA) where: Base-Base interactions energy: -997.211 where: short stacking energy: -416.409 Base-Backbone interact. energy: 2.082 local terms energy: -474.032133 where: bonds (distance) C4'-P energy: -82.661 bonds (distance) P-C4' energy: -94.640 flat angles C4'-P-C4' energy: -91.567 flat angles P-C4'-P energy: -66.060 tors. eta vs tors. theta energy: -139.104 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1647.564750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.564750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.364750 (E_RNA) where: Base-Base interactions energy: -944.630 where: short stacking energy: -384.713 Base-Backbone interact. energy: 2.543 local terms energy: -428.277474 where: bonds (distance) C4'-P energy: -77.197 bonds (distance) P-C4' energy: -80.902 flat angles C4'-P-C4' energy: -84.688 flat angles P-C4'-P energy: -60.374 tors. eta vs tors. theta energy: -125.118 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1654.622510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.622510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.422510 (E_RNA) where: Base-Base interactions energy: -975.692 where: short stacking energy: -396.695 Base-Backbone interact. energy: -1.088 local terms energy: -427.641901 where: bonds (distance) C4'-P energy: -77.835 bonds (distance) P-C4' energy: -71.142 flat angles C4'-P-C4' energy: -91.059 flat angles P-C4'-P energy: -59.546 tors. eta vs tors. theta energy: -128.059 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1619.192808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.192808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.792808 (E_RNA) where: Base-Base interactions energy: -926.775 where: short stacking energy: -383.897 Base-Backbone interact. energy: 0.213 local terms energy: -408.230964 where: bonds (distance) C4'-P energy: -66.643 bonds (distance) P-C4' energy: -79.865 flat angles C4'-P-C4' energy: -79.485 flat angles P-C4'-P energy: -51.982 tors. eta vs tors. theta energy: -130.256 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1452.448854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.448854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.848854 (E_RNA) where: Base-Base interactions energy: -783.222 where: short stacking energy: -318.893 Base-Backbone interact. energy: -1.074 local terms energy: -385.552589 where: bonds (distance) C4'-P energy: -57.008 bonds (distance) P-C4' energy: -75.341 flat angles C4'-P-C4' energy: -88.310 flat angles P-C4'-P energy: -53.925 tors. eta vs tors. theta energy: -110.969 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1403.113639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.113639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.913639 (E_RNA) where: Base-Base interactions energy: -783.905 where: short stacking energy: -297.345 Base-Backbone interact. energy: 0.290 local terms energy: -360.298706 where: bonds (distance) C4'-P energy: -63.255 bonds (distance) P-C4' energy: -72.648 flat angles C4'-P-C4' energy: -87.377 flat angles P-C4'-P energy: -45.841 tors. eta vs tors. theta energy: -91.177 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1089.922939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.922939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.922939 (E_RNA) where: Base-Base interactions energy: -587.457 where: short stacking energy: -236.797 Base-Backbone interact. energy: 2.475 local terms energy: -297.940396 where: bonds (distance) C4'-P energy: -64.888 bonds (distance) P-C4' energy: -52.213 flat angles C4'-P-C4' energy: -68.433 flat angles P-C4'-P energy: -44.899 tors. eta vs tors. theta energy: -67.508 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1879.506486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.506486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.506486 (E_RNA) where: Base-Base interactions energy: -1067.044 where: short stacking energy: -460.266 Base-Backbone interact. energy: -2.671 local terms energy: -512.791528 where: bonds (distance) C4'-P energy: -81.291 bonds (distance) P-C4' energy: -94.629 flat angles C4'-P-C4' energy: -106.290 flat angles P-C4'-P energy: -75.638 tors. eta vs tors. theta energy: -154.944 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1774.602313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.602313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.202313 (E_RNA) where: Base-Base interactions energy: -1026.894 where: short stacking energy: -418.199 Base-Backbone interact. energy: -0.772 local terms energy: -471.535924 where: bonds (distance) C4'-P energy: -84.492 bonds (distance) P-C4' energy: -83.692 flat angles C4'-P-C4' energy: -102.780 flat angles P-C4'-P energy: -60.859 tors. eta vs tors. theta energy: -139.711 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1760.800331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.800331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.200331 (E_RNA) where: Base-Base interactions energy: -1018.389 where: short stacking energy: -412.547 Base-Backbone interact. energy: 1.223 local terms energy: -461.034490 where: bonds (distance) C4'-P energy: -84.279 bonds (distance) P-C4' energy: -88.884 flat angles C4'-P-C4' energy: -99.004 flat angles P-C4'-P energy: -58.656 tors. eta vs tors. theta energy: -130.212 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1714.833527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.833527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.033527 (E_RNA) where: Base-Base interactions energy: -997.349 where: short stacking energy: -407.890 Base-Backbone interact. energy: 6.138 local terms energy: -442.821968 where: bonds (distance) C4'-P energy: -83.223 bonds (distance) P-C4' energy: -79.774 flat angles C4'-P-C4' energy: -98.698 flat angles P-C4'-P energy: -53.530 tors. eta vs tors. theta energy: -127.597 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1682.732326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.732326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.332326 (E_RNA) where: Base-Base interactions energy: -989.712 where: short stacking energy: -408.051 Base-Backbone interact. energy: -2.141 local terms energy: -442.479562 where: bonds (distance) C4'-P energy: -76.227 bonds (distance) P-C4' energy: -78.688 flat angles C4'-P-C4' energy: -99.181 flat angles P-C4'-P energy: -57.871 tors. eta vs tors. theta energy: -130.513 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1583.836504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.836504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.636504 (E_RNA) where: Base-Base interactions energy: -915.680 where: short stacking energy: -377.138 Base-Backbone interact. energy: 0.198 local terms energy: -400.154945 where: bonds (distance) C4'-P energy: -65.305 bonds (distance) P-C4' energy: -79.378 flat angles C4'-P-C4' energy: -84.634 flat angles P-C4'-P energy: -47.407 tors. eta vs tors. theta energy: -123.431 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1614.379991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.379991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.779991 (E_RNA) where: Base-Base interactions energy: -927.825 where: short stacking energy: -379.343 Base-Backbone interact. energy: -0.804 local terms energy: -403.150500 where: bonds (distance) C4'-P energy: -75.237 bonds (distance) P-C4' energy: -71.842 flat angles C4'-P-C4' energy: -81.381 flat angles P-C4'-P energy: -51.486 tors. eta vs tors. theta energy: -123.204 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1439.451469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.451469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.051469 (E_RNA) where: Base-Base interactions energy: -794.066 where: short stacking energy: -338.607 Base-Backbone interact. energy: 1.482 local terms energy: -362.467720 where: bonds (distance) C4'-P energy: -73.974 bonds (distance) P-C4' energy: -71.469 flat angles C4'-P-C4' energy: -65.124 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -114.107 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1386.985585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.985585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.385585 (E_RNA) where: Base-Base interactions energy: -767.750 where: short stacking energy: -307.691 Base-Backbone interact. energy: 0.806 local terms energy: -364.441764 where: bonds (distance) C4'-P energy: -66.845 bonds (distance) P-C4' energy: -66.483 flat angles C4'-P-C4' energy: -85.721 flat angles P-C4'-P energy: -58.033 tors. eta vs tors. theta energy: -87.360 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1089.023257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.023257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.623257 (E_RNA) where: Base-Base interactions energy: -598.612 where: short stacking energy: -250.011 Base-Backbone interact. energy: -0.320 local terms energy: -286.691573 where: bonds (distance) C4'-P energy: -76.041 bonds (distance) P-C4' energy: -65.225 flat angles C4'-P-C4' energy: -69.147 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: -203.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1899.338731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.338731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.338731 (E_RNA) where: Base-Base interactions energy: -1080.275 where: short stacking energy: -457.937 Base-Backbone interact. energy: -1.584 local terms energy: -520.479693 where: bonds (distance) C4'-P energy: -96.980 bonds (distance) P-C4' energy: -89.736 flat angles C4'-P-C4' energy: -104.917 flat angles P-C4'-P energy: -76.412 tors. eta vs tors. theta energy: -152.434 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1800.307870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.307870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.107870 (E_RNA) where: Base-Base interactions energy: -1041.698 where: short stacking energy: -426.725 Base-Backbone interact. energy: -0.506 local terms energy: -489.903945 where: bonds (distance) C4'-P energy: -83.808 bonds (distance) P-C4' energy: -87.220 flat angles C4'-P-C4' energy: -105.767 flat angles P-C4'-P energy: -69.570 tors. eta vs tors. theta energy: -143.539 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1751.805495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.805495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.405495 (E_RNA) where: Base-Base interactions energy: -1024.387 where: short stacking energy: -412.528 Base-Backbone interact. energy: -0.817 local terms energy: -442.201591 where: bonds (distance) C4'-P energy: -83.269 bonds (distance) P-C4' energy: -74.797 flat angles C4'-P-C4' energy: -95.088 flat angles P-C4'-P energy: -70.475 tors. eta vs tors. theta energy: -118.572 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1724.013496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.013496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.213496 (E_RNA) where: Base-Base interactions energy: -1021.752 where: short stacking energy: -432.099 Base-Backbone interact. energy: 0.200 local terms energy: -448.660956 where: bonds (distance) C4'-P energy: -82.028 bonds (distance) P-C4' energy: -68.480 flat angles C4'-P-C4' energy: -101.442 flat angles P-C4'-P energy: -61.331 tors. eta vs tors. theta energy: -135.380 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1693.253017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.253017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.253017 (E_RNA) where: Base-Base interactions energy: -971.347 where: short stacking energy: -397.811 Base-Backbone interact. energy: -1.139 local terms energy: -459.767351 where: bonds (distance) C4'-P energy: -78.152 bonds (distance) P-C4' energy: -80.881 flat angles C4'-P-C4' energy: -98.434 flat angles P-C4'-P energy: -64.952 tors. eta vs tors. theta energy: -137.348 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1601.439941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.439941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.239941 (E_RNA) where: Base-Base interactions energy: -905.579 where: short stacking energy: -353.986 Base-Backbone interact. energy: -2.220 local terms energy: -425.440792 where: bonds (distance) C4'-P energy: -79.900 bonds (distance) P-C4' energy: -76.920 flat angles C4'-P-C4' energy: -82.333 flat angles P-C4'-P energy: -60.605 tors. eta vs tors. theta energy: -125.682 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1547.577945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.577945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.577945 (E_RNA) where: Base-Base interactions energy: -867.122 where: short stacking energy: -345.323 Base-Backbone interact. energy: -3.642 local terms energy: -397.813552 where: bonds (distance) C4'-P energy: -72.744 bonds (distance) P-C4' energy: -71.417 flat angles C4'-P-C4' energy: -91.812 flat angles P-C4'-P energy: -45.875 tors. eta vs tors. theta energy: -115.967 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1432.314820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.314820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.114820 (E_RNA) where: Base-Base interactions energy: -780.262 where: short stacking energy: -331.795 Base-Backbone interact. energy: -1.243 local terms energy: -364.610210 where: bonds (distance) C4'-P energy: -69.052 bonds (distance) P-C4' energy: -76.182 flat angles C4'-P-C4' energy: -80.135 flat angles P-C4'-P energy: -44.510 tors. eta vs tors. theta energy: -94.732 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1360.536284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.536284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.336284 (E_RNA) where: Base-Base interactions energy: -730.918 where: short stacking energy: -288.157 Base-Backbone interact. energy: -0.096 local terms energy: -370.321876 where: bonds (distance) C4'-P energy: -75.325 bonds (distance) P-C4' energy: -78.700 flat angles C4'-P-C4' energy: -75.722 flat angles P-C4'-P energy: -46.732 tors. eta vs tors. theta energy: -93.842 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1089.564369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.564369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.964369 (E_RNA) where: Base-Base interactions energy: -564.121 where: short stacking energy: -236.177 Base-Backbone interact. energy: 2.166 local terms energy: -326.009181 where: bonds (distance) C4'-P energy: -91.194 bonds (distance) P-C4' energy: -70.842 flat angles C4'-P-C4' energy: -74.622 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -63.056 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1887.614938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.614938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.214938 (E_RNA) where: Base-Base interactions energy: -1076.164 where: short stacking energy: -446.494 Base-Backbone interact. energy: -0.509 local terms energy: -517.541263 where: bonds (distance) C4'-P energy: -96.742 bonds (distance) P-C4' energy: -98.901 flat angles C4'-P-C4' energy: -97.289 flat angles P-C4'-P energy: -77.012 tors. eta vs tors. theta energy: -147.597 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1808.591465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.591465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.791465 (E_RNA) where: Base-Base interactions energy: -1043.181 where: short stacking energy: -450.573 Base-Backbone interact. energy: 0.453 local terms energy: -485.063946 where: bonds (distance) C4'-P energy: -78.492 bonds (distance) P-C4' energy: -100.633 flat angles C4'-P-C4' energy: -99.090 flat angles P-C4'-P energy: -62.626 tors. eta vs tors. theta energy: -144.223 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1788.830284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.830284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.430284 (E_RNA) where: Base-Base interactions energy: -1070.872 where: short stacking energy: -449.800 Base-Backbone interact. energy: -3.135 local terms energy: -475.423004 where: bonds (distance) C4'-P energy: -86.985 bonds (distance) P-C4' energy: -85.623 flat angles C4'-P-C4' energy: -101.209 flat angles P-C4'-P energy: -62.816 tors. eta vs tors. theta energy: -138.790 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1723.404656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.404656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.804656 (E_RNA) where: Base-Base interactions energy: -1012.070 where: short stacking energy: -405.734 Base-Backbone interact. energy: -3.728 local terms energy: -434.006810 where: bonds (distance) C4'-P energy: -82.046 bonds (distance) P-C4' energy: -79.175 flat angles C4'-P-C4' energy: -80.854 flat angles P-C4'-P energy: -61.126 tors. eta vs tors. theta energy: -130.806 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1692.122250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.122250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.922250 (E_RNA) where: Base-Base interactions energy: -986.818 where: short stacking energy: -393.971 Base-Backbone interact. energy: 1.960 local terms energy: -430.063537 where: bonds (distance) C4'-P energy: -77.925 bonds (distance) P-C4' energy: -84.161 flat angles C4'-P-C4' energy: -89.669 flat angles P-C4'-P energy: -52.100 tors. eta vs tors. theta energy: -126.210 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1611.899808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.899808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.899808 (E_RNA) where: Base-Base interactions energy: -918.930 where: short stacking energy: -370.158 Base-Backbone interact. energy: -3.871 local terms energy: -419.099151 where: bonds (distance) C4'-P energy: -76.170 bonds (distance) P-C4' energy: -83.073 flat angles C4'-P-C4' energy: -88.977 flat angles P-C4'-P energy: -53.922 tors. eta vs tors. theta energy: -116.957 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1584.002556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.002556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.402556 (E_RNA) where: Base-Base interactions energy: -899.755 where: short stacking energy: -372.810 Base-Backbone interact. energy: -2.107 local terms energy: -399.540936 where: bonds (distance) C4'-P energy: -65.481 bonds (distance) P-C4' energy: -78.155 flat angles C4'-P-C4' energy: -83.880 flat angles P-C4'-P energy: -47.455 tors. eta vs tors. theta energy: -124.571 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1455.305989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.305989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.305989 (E_RNA) where: Base-Base interactions energy: -795.127 where: short stacking energy: -317.259 Base-Backbone interact. energy: -1.166 local terms energy: -398.012321 where: bonds (distance) C4'-P energy: -70.690 bonds (distance) P-C4' energy: -85.276 flat angles C4'-P-C4' energy: -79.045 flat angles P-C4'-P energy: -60.223 tors. eta vs tors. theta energy: -102.779 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1396.674352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.674352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.674352 (E_RNA) where: Base-Base interactions energy: -771.138 where: short stacking energy: -278.037 Base-Backbone interact. energy: -1.283 local terms energy: -372.253921 where: bonds (distance) C4'-P energy: -86.684 bonds (distance) P-C4' energy: -74.773 flat angles C4'-P-C4' energy: -74.459 flat angles P-C4'-P energy: -43.004 tors. eta vs tors. theta energy: -93.334 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1043.916789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.916789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.516789 (E_RNA) where: Base-Base interactions energy: -557.011 where: short stacking energy: -211.967 Base-Backbone interact. energy: 2.924 local terms energy: -295.429924 where: bonds (distance) C4'-P energy: -88.760 bonds (distance) P-C4' energy: -72.042 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -47.293 tors. eta vs tors. theta energy: -44.956 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1898.258040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.258040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.458040 (E_RNA) where: Base-Base interactions energy: -1098.791 where: short stacking energy: -464.903 Base-Backbone interact. energy: 0.438 local terms energy: -492.104722 where: bonds (distance) C4'-P energy: -82.486 bonds (distance) P-C4' energy: -89.107 flat angles C4'-P-C4' energy: -106.050 flat angles P-C4'-P energy: -63.978 tors. eta vs tors. theta energy: -150.484 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1808.787394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.787394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.987394 (E_RNA) where: Base-Base interactions energy: -1063.844 where: short stacking energy: -433.369 Base-Backbone interact. energy: -1.096 local terms energy: -463.047810 where: bonds (distance) C4'-P energy: -80.877 bonds (distance) P-C4' energy: -84.064 flat angles C4'-P-C4' energy: -109.921 flat angles P-C4'-P energy: -47.459 tors. eta vs tors. theta energy: -140.727 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1774.052196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.052196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.252196 (E_RNA) where: Base-Base interactions energy: -1060.213 where: short stacking energy: -420.418 Base-Backbone interact. energy: -2.257 local terms energy: -457.782348 where: bonds (distance) C4'-P energy: -71.546 bonds (distance) P-C4' energy: -85.768 flat angles C4'-P-C4' energy: -104.615 flat angles P-C4'-P energy: -50.803 tors. eta vs tors. theta energy: -145.050 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1731.951837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.951837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.951837 (E_RNA) where: Base-Base interactions energy: -988.490 where: short stacking energy: -396.968 Base-Backbone interact. energy: -5.061 local terms energy: -441.400877 where: bonds (distance) C4'-P energy: -81.826 bonds (distance) P-C4' energy: -82.101 flat angles C4'-P-C4' energy: -87.139 flat angles P-C4'-P energy: -61.309 tors. eta vs tors. theta energy: -129.027 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1664.414446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.414446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.414446 (E_RNA) where: Base-Base interactions energy: -972.958 where: short stacking energy: -409.117 Base-Backbone interact. energy: 7.145 local terms energy: -419.600757 where: bonds (distance) C4'-P energy: -77.545 bonds (distance) P-C4' energy: -63.880 flat angles C4'-P-C4' energy: -87.805 flat angles P-C4'-P energy: -65.152 tors. eta vs tors. theta energy: -125.219 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1588.199965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.199965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.999965 (E_RNA) where: Base-Base interactions energy: -891.147 where: short stacking energy: -353.443 Base-Backbone interact. energy: -2.013 local terms energy: -426.840458 where: bonds (distance) C4'-P energy: -74.984 bonds (distance) P-C4' energy: -80.982 flat angles C4'-P-C4' energy: -88.210 flat angles P-C4'-P energy: -64.763 tors. eta vs tors. theta energy: -117.901 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1493.134882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.134882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.934882 (E_RNA) where: Base-Base interactions energy: -829.985 where: short stacking energy: -313.140 Base-Backbone interact. energy: 0.289 local terms energy: -386.239358 where: bonds (distance) C4'-P energy: -59.636 bonds (distance) P-C4' energy: -83.146 flat angles C4'-P-C4' energy: -82.272 flat angles P-C4'-P energy: -57.562 tors. eta vs tors. theta energy: -103.624 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1495.653955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.653955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.053955 (E_RNA) where: Base-Base interactions energy: -806.603 where: short stacking energy: -344.451 Base-Backbone interact. energy: 7.920 local terms energy: -414.370680 where: bonds (distance) C4'-P energy: -78.424 bonds (distance) P-C4' energy: -67.279 flat angles C4'-P-C4' energy: -88.395 flat angles P-C4'-P energy: -72.822 tors. eta vs tors. theta energy: -107.450 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1420.967769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.967769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.767769 (E_RNA) where: Base-Base interactions energy: -820.405 where: short stacking energy: -304.950 Base-Backbone interact. energy: -0.301 local terms energy: -341.061803 where: bonds (distance) C4'-P energy: -80.846 bonds (distance) P-C4' energy: -66.627 flat angles C4'-P-C4' energy: -65.132 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -90.568 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1020.450424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.450424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.850424 (E_RNA) where: Base-Base interactions energy: -541.827 where: short stacking energy: -220.006 Base-Backbone interact. energy: 0.149 local terms energy: -295.172570 where: bonds (distance) C4'-P energy: -72.336 bonds (distance) P-C4' energy: -61.076 flat angles C4'-P-C4' energy: -65.386 flat angles P-C4'-P energy: -40.874 tors. eta vs tors. theta energy: -55.500 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1901.886198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.886198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.086198 (E_RNA) where: Base-Base interactions energy: -1088.458 where: short stacking energy: -460.979 Base-Backbone interact. energy: -0.282 local terms energy: -514.347174 where: bonds (distance) C4'-P energy: -93.561 bonds (distance) P-C4' energy: -91.845 flat angles C4'-P-C4' energy: -105.786 flat angles P-C4'-P energy: -72.248 tors. eta vs tors. theta energy: -150.908 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1806.528572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.528572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.528572 (E_RNA) where: Base-Base interactions energy: -1032.753 where: short stacking energy: -439.060 Base-Backbone interact. energy: 2.039 local terms energy: -487.813863 where: bonds (distance) C4'-P energy: -80.885 bonds (distance) P-C4' energy: -94.068 flat angles C4'-P-C4' energy: -98.078 flat angles P-C4'-P energy: -72.103 tors. eta vs tors. theta energy: -142.680 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1753.675134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.675134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.475134 (E_RNA) where: Base-Base interactions energy: -1039.977 where: short stacking energy: -422.416 Base-Backbone interact. energy: -1.744 local terms energy: -461.754079 where: bonds (distance) C4'-P energy: -79.588 bonds (distance) P-C4' energy: -91.512 flat angles C4'-P-C4' energy: -104.330 flat angles P-C4'-P energy: -51.337 tors. eta vs tors. theta energy: -134.987 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1715.044317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.044317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.644317 (E_RNA) where: Base-Base interactions energy: -1003.897 where: short stacking energy: -405.698 Base-Backbone interact. energy: -0.760 local terms energy: -425.987332 where: bonds (distance) C4'-P energy: -57.080 bonds (distance) P-C4' energy: -89.403 flat angles C4'-P-C4' energy: -91.798 flat angles P-C4'-P energy: -61.603 tors. eta vs tors. theta energy: -126.103 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1627.044126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.044126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.644126 (E_RNA) where: Base-Base interactions energy: -921.107 where: short stacking energy: -383.741 Base-Backbone interact. energy: -1.537 local terms energy: -428.999500 where: bonds (distance) C4'-P energy: -76.025 bonds (distance) P-C4' energy: -81.538 flat angles C4'-P-C4' energy: -93.946 flat angles P-C4'-P energy: -58.129 tors. eta vs tors. theta energy: -119.361 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1613.447964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.447964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.247964 (E_RNA) where: Base-Base interactions energy: -922.465 where: short stacking energy: -368.096 Base-Backbone interact. energy: -0.863 local terms energy: -412.920665 where: bonds (distance) C4'-P energy: -73.030 bonds (distance) P-C4' energy: -71.009 flat angles C4'-P-C4' energy: -88.754 flat angles P-C4'-P energy: -56.691 tors. eta vs tors. theta energy: -123.437 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1543.464883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.464883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.464883 (E_RNA) where: Base-Base interactions energy: -879.455 where: short stacking energy: -343.687 Base-Backbone interact. energy: 3.490 local terms energy: -388.499778 where: bonds (distance) C4'-P energy: -84.896 bonds (distance) P-C4' energy: -68.431 flat angles C4'-P-C4' energy: -82.467 flat angles P-C4'-P energy: -46.883 tors. eta vs tors. theta energy: -105.822 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1495.010474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.010474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.010474 (E_RNA) where: Base-Base interactions energy: -868.765 where: short stacking energy: -338.566 Base-Backbone interact. energy: -1.231 local terms energy: -355.014586 where: bonds (distance) C4'-P energy: -65.779 bonds (distance) P-C4' energy: -55.180 flat angles C4'-P-C4' energy: -78.039 flat angles P-C4'-P energy: -53.309 tors. eta vs tors. theta energy: -102.708 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1443.019740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.019740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.019740 (E_RNA) where: Base-Base interactions energy: -816.825 where: short stacking energy: -324.530 Base-Backbone interact. energy: -1.252 local terms energy: -372.942634 where: bonds (distance) C4'-P energy: -74.801 bonds (distance) P-C4' energy: -69.220 flat angles C4'-P-C4' energy: -68.172 flat angles P-C4'-P energy: -39.954 tors. eta vs tors. theta energy: -120.796 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1096.823432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.823432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.623432 (E_RNA) where: Base-Base interactions energy: -595.595 where: short stacking energy: -234.652 Base-Backbone interact. energy: 8.049 local terms energy: -313.077617 where: bonds (distance) C4'-P energy: -72.770 bonds (distance) P-C4' energy: -68.913 flat angles C4'-P-C4' energy: -66.314 flat angles P-C4'-P energy: -51.371 tors. eta vs tors. theta energy: -53.710 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1910.077283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.077283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.077283 (E_RNA) where: Base-Base interactions energy: -1100.723 where: short stacking energy: -482.131 Base-Backbone interact. energy: -1.059 local terms energy: -511.294886 where: bonds (distance) C4'-P energy: -92.179 bonds (distance) P-C4' energy: -80.560 flat angles C4'-P-C4' energy: -104.558 flat angles P-C4'-P energy: -82.678 tors. eta vs tors. theta energy: -151.320 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1822.565992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.565992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.765992 (E_RNA) where: Base-Base interactions energy: -1040.222 where: short stacking energy: -440.138 Base-Backbone interact. energy: -0.842 local terms energy: -500.701400 where: bonds (distance) C4'-P energy: -89.491 bonds (distance) P-C4' energy: -96.907 flat angles C4'-P-C4' energy: -99.933 flat angles P-C4'-P energy: -70.080 tors. eta vs tors. theta energy: -144.291 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1780.915337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.915337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.515337 (E_RNA) where: Base-Base interactions energy: -1043.942 where: short stacking energy: -442.331 Base-Backbone interact. energy: -0.248 local terms energy: -470.326100 where: bonds (distance) C4'-P energy: -82.152 bonds (distance) P-C4' energy: -80.625 flat angles C4'-P-C4' energy: -97.689 flat angles P-C4'-P energy: -69.711 tors. eta vs tors. theta energy: -140.149 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1717.341685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.341685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.741685 (E_RNA) where: Base-Base interactions energy: -1008.684 where: short stacking energy: -402.614 Base-Backbone interact. energy: -2.692 local terms energy: -432.366167 where: bonds (distance) C4'-P energy: -78.086 bonds (distance) P-C4' energy: -81.111 flat angles C4'-P-C4' energy: -90.897 flat angles P-C4'-P energy: -56.862 tors. eta vs tors. theta energy: -125.410 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1630.716598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.716598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.716598 (E_RNA) where: Base-Base interactions energy: -918.571 where: short stacking energy: -362.738 Base-Backbone interact. energy: 0.488 local terms energy: -451.633526 where: bonds (distance) C4'-P energy: -87.290 bonds (distance) P-C4' energy: -84.313 flat angles C4'-P-C4' energy: -92.112 flat angles P-C4'-P energy: -63.275 tors. eta vs tors. theta energy: -124.644 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1624.370563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.370563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.770563 (E_RNA) where: Base-Base interactions energy: -907.091 where: short stacking energy: -361.457 Base-Backbone interact. energy: -1.221 local terms energy: -433.458734 where: bonds (distance) C4'-P energy: -85.792 bonds (distance) P-C4' energy: -69.747 flat angles C4'-P-C4' energy: -96.511 flat angles P-C4'-P energy: -52.060 tors. eta vs tors. theta energy: -129.349 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1539.011711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.011711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.611711 (E_RNA) where: Base-Base interactions energy: -837.799 where: short stacking energy: -347.106 Base-Backbone interact. energy: -0.217 local terms energy: -425.596074 where: bonds (distance) C4'-P energy: -74.710 bonds (distance) P-C4' energy: -73.800 flat angles C4'-P-C4' energy: -104.288 flat angles P-C4'-P energy: -58.959 tors. eta vs tors. theta energy: -113.839 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1503.717378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.717378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.717378 (E_RNA) where: Base-Base interactions energy: -846.409 where: short stacking energy: -337.024 Base-Backbone interact. energy: -1.623 local terms energy: -394.685822 where: bonds (distance) C4'-P energy: -69.983 bonds (distance) P-C4' energy: -74.912 flat angles C4'-P-C4' energy: -95.662 flat angles P-C4'-P energy: -50.263 tors. eta vs tors. theta energy: -103.865 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1410.727317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.727317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.727317 (E_RNA) where: Base-Base interactions energy: -787.491 where: short stacking energy: -306.408 Base-Backbone interact. energy: -0.082 local terms energy: -380.154425 where: bonds (distance) C4'-P energy: -61.194 bonds (distance) P-C4' energy: -80.859 flat angles C4'-P-C4' energy: -86.937 flat angles P-C4'-P energy: -54.375 tors. eta vs tors. theta energy: -96.790 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1128.407968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.407968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.007968 (E_RNA) where: Base-Base interactions energy: -589.177 where: short stacking energy: -230.308 Base-Backbone interact. energy: -3.495 local terms energy: -314.335855 where: bonds (distance) C4'-P energy: -64.651 bonds (distance) P-C4' energy: -82.259 flat angles C4'-P-C4' energy: -72.999 flat angles P-C4'-P energy: -44.451 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1899.009775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.009775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.409775 (E_RNA) where: Base-Base interactions energy: -1092.967 where: short stacking energy: -481.532 Base-Backbone interact. energy: -0.630 local terms energy: -495.813634 where: bonds (distance) C4'-P energy: -85.039 bonds (distance) P-C4' energy: -79.999 flat angles C4'-P-C4' energy: -103.822 flat angles P-C4'-P energy: -74.366 tors. eta vs tors. theta energy: -152.588 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1793.745039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.745039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.545039 (E_RNA) where: Base-Base interactions energy: -1037.888 where: short stacking energy: -416.827 Base-Backbone interact. energy: 2.223 local terms energy: -462.880229 where: bonds (distance) C4'-P energy: -70.781 bonds (distance) P-C4' energy: -89.645 flat angles C4'-P-C4' energy: -107.366 flat angles P-C4'-P energy: -57.849 tors. eta vs tors. theta energy: -137.240 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1745.953566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.953566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.153566 (E_RNA) where: Base-Base interactions energy: -981.006 where: short stacking energy: -408.023 Base-Backbone interact. energy: 0.559 local terms energy: -475.706674 where: bonds (distance) C4'-P energy: -77.615 bonds (distance) P-C4' energy: -89.107 flat angles C4'-P-C4' energy: -100.650 flat angles P-C4'-P energy: -73.227 tors. eta vs tors. theta energy: -135.108 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1711.762512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.762512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.962512 (E_RNA) where: Base-Base interactions energy: -989.845 where: short stacking energy: -387.749 Base-Backbone interact. energy: -0.748 local terms energy: -458.369515 where: bonds (distance) C4'-P energy: -85.655 bonds (distance) P-C4' energy: -84.942 flat angles C4'-P-C4' energy: -87.110 flat angles P-C4'-P energy: -68.194 tors. eta vs tors. theta energy: -132.468 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1659.963914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.963914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.963914 (E_RNA) where: Base-Base interactions energy: -951.007 where: short stacking energy: -402.741 Base-Backbone interact. energy: 2.287 local terms energy: -432.244002 where: bonds (distance) C4'-P energy: -78.861 bonds (distance) P-C4' energy: -79.994 flat angles C4'-P-C4' energy: -86.683 flat angles P-C4'-P energy: -51.861 tors. eta vs tors. theta energy: -134.845 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1604.330625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.330625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.130625 (E_RNA) where: Base-Base interactions energy: -910.879 where: short stacking energy: -377.880 Base-Backbone interact. energy: 2.841 local terms energy: -428.092716 where: bonds (distance) C4'-P energy: -84.898 bonds (distance) P-C4' energy: -82.639 flat angles C4'-P-C4' energy: -90.291 flat angles P-C4'-P energy: -60.651 tors. eta vs tors. theta energy: -109.613 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1548.248228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.248228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.048228 (E_RNA) where: Base-Base interactions energy: -844.270 where: short stacking energy: -349.151 Base-Backbone interact. energy: -0.991 local terms energy: -425.787219 where: bonds (distance) C4'-P energy: -80.433 bonds (distance) P-C4' energy: -85.954 flat angles C4'-P-C4' energy: -86.030 flat angles P-C4'-P energy: -54.455 tors. eta vs tors. theta energy: -118.915 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1482.128125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.128125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.928125 (E_RNA) where: Base-Base interactions energy: -813.716 where: short stacking energy: -323.254 Base-Backbone interact. energy: 4.668 local terms energy: -404.880289 where: bonds (distance) C4'-P energy: -75.914 bonds (distance) P-C4' energy: -78.364 flat angles C4'-P-C4' energy: -95.360 flat angles P-C4'-P energy: -52.836 tors. eta vs tors. theta energy: -102.406 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1384.919018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.919018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.319018 (E_RNA) where: Base-Base interactions energy: -776.568 where: short stacking energy: -333.796 Base-Backbone interact. energy: -1.997 local terms energy: -368.754705 where: bonds (distance) C4'-P energy: -71.174 bonds (distance) P-C4' energy: -66.509 flat angles C4'-P-C4' energy: -80.300 flat angles P-C4'-P energy: -57.584 tors. eta vs tors. theta energy: -93.187 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1096.951094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.951094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.351094 (E_RNA) where: Base-Base interactions energy: -579.470 where: short stacking energy: -239.733 Base-Backbone interact. energy: -1.271 local terms energy: -296.610341 where: bonds (distance) C4'-P energy: -73.867 bonds (distance) P-C4' energy: -69.991 flat angles C4'-P-C4' energy: -65.890 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -58.500 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1899.608138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.608138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.408138 (E_RNA) where: Base-Base interactions energy: -1097.351 where: short stacking energy: -460.129 Base-Backbone interact. energy: -1.922 local terms energy: -505.134930 where: bonds (distance) C4'-P energy: -77.939 bonds (distance) P-C4' energy: -93.673 flat angles C4'-P-C4' energy: -104.249 flat angles P-C4'-P energy: -79.049 tors. eta vs tors. theta energy: -150.226 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1793.034194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.034194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.834194 (E_RNA) where: Base-Base interactions energy: -1033.620 where: short stacking energy: -423.317 Base-Backbone interact. energy: -1.085 local terms energy: -472.129636 where: bonds (distance) C4'-P energy: -93.086 bonds (distance) P-C4' energy: -78.890 flat angles C4'-P-C4' energy: -99.696 flat angles P-C4'-P energy: -58.970 tors. eta vs tors. theta energy: -141.488 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1731.706054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.706054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.906054 (E_RNA) where: Base-Base interactions energy: -980.175 where: short stacking energy: -406.834 Base-Backbone interact. energy: -3.509 local terms energy: -458.221961 where: bonds (distance) C4'-P energy: -74.229 bonds (distance) P-C4' energy: -83.947 flat angles C4'-P-C4' energy: -103.153 flat angles P-C4'-P energy: -63.008 tors. eta vs tors. theta energy: -133.885 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1725.904634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.904634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.304634 (E_RNA) where: Base-Base interactions energy: -1014.942 where: short stacking energy: -410.327 Base-Backbone interact. energy: -1.412 local terms energy: -444.950647 where: bonds (distance) C4'-P energy: -77.487 bonds (distance) P-C4' energy: -72.059 flat angles C4'-P-C4' energy: -96.159 flat angles P-C4'-P energy: -66.146 tors. eta vs tors. theta energy: -133.100 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1653.506955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.506955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.906955 (E_RNA) where: Base-Base interactions energy: -969.763 where: short stacking energy: -394.153 Base-Backbone interact. energy: 2.067 local terms energy: -403.211282 where: bonds (distance) C4'-P energy: -84.679 bonds (distance) P-C4' energy: -68.561 flat angles C4'-P-C4' energy: -82.331 flat angles P-C4'-P energy: -46.563 tors. eta vs tors. theta energy: -121.078 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1628.379620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.379620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.779620 (E_RNA) where: Base-Base interactions energy: -944.172 where: short stacking energy: -373.472 Base-Backbone interact. energy: -0.499 local terms energy: -419.108565 where: bonds (distance) C4'-P energy: -81.545 bonds (distance) P-C4' energy: -65.799 flat angles C4'-P-C4' energy: -85.266 flat angles P-C4'-P energy: -62.819 tors. eta vs tors. theta energy: -123.679 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1547.594732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.594732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.394732 (E_RNA) where: Base-Base interactions energy: -865.069 where: short stacking energy: -360.338 Base-Backbone interact. energy: -0.836 local terms energy: -413.489036 where: bonds (distance) C4'-P energy: -69.186 bonds (distance) P-C4' energy: -76.738 flat angles C4'-P-C4' energy: -92.935 flat angles P-C4'-P energy: -59.553 tors. eta vs tors. theta energy: -115.077 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1437.610517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.610517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.610517 (E_RNA) where: Base-Base interactions energy: -799.468 where: short stacking energy: -316.853 Base-Backbone interact. energy: -1.457 local terms energy: -366.685871 where: bonds (distance) C4'-P energy: -65.130 bonds (distance) P-C4' energy: -74.097 flat angles C4'-P-C4' energy: -82.042 flat angles P-C4'-P energy: -41.640 tors. eta vs tors. theta energy: -103.778 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1380.570238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.570238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.370238 (E_RNA) where: Base-Base interactions energy: -763.149 where: short stacking energy: -304.031 Base-Backbone interact. energy: 1.265 local terms energy: -359.486082 where: bonds (distance) C4'-P energy: -70.563 bonds (distance) P-C4' energy: -60.391 flat angles C4'-P-C4' energy: -83.459 flat angles P-C4'-P energy: -44.030 tors. eta vs tors. theta energy: -101.042 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1137.895860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.895860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.295860 (E_RNA) where: Base-Base interactions energy: -597.958 where: short stacking energy: -232.663 Base-Backbone interact. energy: -3.726 local terms energy: -316.611953 where: bonds (distance) C4'-P energy: -67.990 bonds (distance) P-C4' energy: -76.965 flat angles C4'-P-C4' energy: -75.111 flat angles P-C4'-P energy: -41.457 tors. eta vs tors. theta energy: -55.090 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1897.452012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.452012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.852012 (E_RNA) where: Base-Base interactions energy: -1087.402 where: short stacking energy: -466.071 Base-Backbone interact. energy: -0.599 local terms energy: -499.850718 where: bonds (distance) C4'-P energy: -91.929 bonds (distance) P-C4' energy: -82.825 flat angles C4'-P-C4' energy: -105.194 flat angles P-C4'-P energy: -72.234 tors. eta vs tors. theta energy: -147.669 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1812.258662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.258662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.058662 (E_RNA) where: Base-Base interactions energy: -1043.270 where: short stacking energy: -424.535 Base-Backbone interact. energy: 1.909 local terms energy: -475.698115 where: bonds (distance) C4'-P energy: -86.026 bonds (distance) P-C4' energy: -88.145 flat angles C4'-P-C4' energy: -99.860 flat angles P-C4'-P energy: -61.925 tors. eta vs tors. theta energy: -139.742 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1752.626556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.626556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.826556 (E_RNA) where: Base-Base interactions energy: -1005.347 where: short stacking energy: -426.245 Base-Backbone interact. energy: -0.044 local terms energy: -466.435666 where: bonds (distance) C4'-P energy: -85.374 bonds (distance) P-C4' energy: -78.269 flat angles C4'-P-C4' energy: -104.971 flat angles P-C4'-P energy: -66.669 tors. eta vs tors. theta energy: -131.153 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1713.067033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.067033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.467033 (E_RNA) where: Base-Base interactions energy: -1013.332 where: short stacking energy: -425.698 Base-Backbone interact. energy: -0.251 local terms energy: -434.883449 where: bonds (distance) C4'-P energy: -66.978 bonds (distance) P-C4' energy: -73.596 flat angles C4'-P-C4' energy: -95.341 flat angles P-C4'-P energy: -65.814 tors. eta vs tors. theta energy: -133.154 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1623.146786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.146786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.946786 (E_RNA) where: Base-Base interactions energy: -929.765 where: short stacking energy: -380.994 Base-Backbone interact. energy: 1.175 local terms energy: -417.356477 where: bonds (distance) C4'-P energy: -77.849 bonds (distance) P-C4' energy: -72.278 flat angles C4'-P-C4' energy: -93.019 flat angles P-C4'-P energy: -52.773 tors. eta vs tors. theta energy: -121.437 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1597.858555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.858555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.658555 (E_RNA) where: Base-Base interactions energy: -911.874 where: short stacking energy: -382.782 Base-Backbone interact. energy: 0.799 local terms energy: -409.583490 where: bonds (distance) C4'-P energy: -70.450 bonds (distance) P-C4' energy: -66.814 flat angles C4'-P-C4' energy: -98.448 flat angles P-C4'-P energy: -51.802 tors. eta vs tors. theta energy: -122.069 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1513.271513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.271513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.271513 (E_RNA) where: Base-Base interactions energy: -857.337 where: short stacking energy: -334.760 Base-Backbone interact. energy: -1.089 local terms energy: -384.845929 where: bonds (distance) C4'-P energy: -70.073 bonds (distance) P-C4' energy: -81.067 flat angles C4'-P-C4' energy: -77.562 flat angles P-C4'-P energy: -50.091 tors. eta vs tors. theta energy: -106.053 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1467.598477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.598477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.398477 (E_RNA) where: Base-Base interactions energy: -828.741 where: short stacking energy: -340.121 Base-Backbone interact. energy: -1.061 local terms energy: -378.596535 where: bonds (distance) C4'-P energy: -58.014 bonds (distance) P-C4' energy: -69.604 flat angles C4'-P-C4' energy: -89.909 flat angles P-C4'-P energy: -52.915 tors. eta vs tors. theta energy: -108.154 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1367.417815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.417815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.817815 (E_RNA) where: Base-Base interactions energy: -761.702 where: short stacking energy: -303.962 Base-Backbone interact. energy: 1.316 local terms energy: -351.431585 where: bonds (distance) C4'-P energy: -74.948 bonds (distance) P-C4' energy: -70.918 flat angles C4'-P-C4' energy: -76.539 flat angles P-C4'-P energy: -35.547 tors. eta vs tors. theta energy: -93.480 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1168.162315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.162315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.562315 (E_RNA) where: Base-Base interactions energy: -660.662 where: short stacking energy: -259.093 Base-Backbone interact. energy: -1.710 local terms energy: -313.190072 where: bonds (distance) C4'-P energy: -63.167 bonds (distance) P-C4' energy: -60.143 flat angles C4'-P-C4' energy: -64.331 flat angles P-C4'-P energy: -54.285 tors. eta vs tors. theta energy: -71.265 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1869.036995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.036995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.436995 (E_RNA) where: Base-Base interactions energy: -1080.059 where: short stacking energy: -446.738 Base-Backbone interact. energy: 2.782 local terms energy: -500.159780 where: bonds (distance) C4'-P energy: -93.238 bonds (distance) P-C4' energy: -92.923 flat angles C4'-P-C4' energy: -96.551 flat angles P-C4'-P energy: -73.004 tors. eta vs tors. theta energy: -144.444 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1769.324455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.324455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.324455 (E_RNA) where: Base-Base interactions energy: -1039.418 where: short stacking energy: -429.406 Base-Backbone interact. energy: -0.469 local terms energy: -468.437653 where: bonds (distance) C4'-P energy: -85.011 bonds (distance) P-C4' energy: -89.750 flat angles C4'-P-C4' energy: -96.950 flat angles P-C4'-P energy: -61.976 tors. eta vs tors. theta energy: -134.751 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1789.020074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.020074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.420074 (E_RNA) where: Base-Base interactions energy: -1025.522 where: short stacking energy: -425.598 Base-Backbone interact. energy: 3.273 local terms energy: -484.170761 where: bonds (distance) C4'-P energy: -81.775 bonds (distance) P-C4' energy: -97.374 flat angles C4'-P-C4' energy: -96.573 flat angles P-C4'-P energy: -70.643 tors. eta vs tors. theta energy: -137.806 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1727.954754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.954754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.354754 (E_RNA) where: Base-Base interactions energy: -1014.146 where: short stacking energy: -424.964 Base-Backbone interact. energy: 1.008 local terms energy: -441.216124 where: bonds (distance) C4'-P energy: -77.102 bonds (distance) P-C4' energy: -69.774 flat angles C4'-P-C4' energy: -96.171 flat angles P-C4'-P energy: -68.608 tors. eta vs tors. theta energy: -129.561 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1660.871740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.871740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.871740 (E_RNA) where: Base-Base interactions energy: -978.936 where: short stacking energy: -396.089 Base-Backbone interact. energy: 2.790 local terms energy: -432.725608 where: bonds (distance) C4'-P energy: -82.426 bonds (distance) P-C4' energy: -83.312 flat angles C4'-P-C4' energy: -93.991 flat angles P-C4'-P energy: -56.209 tors. eta vs tors. theta energy: -116.787 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1640.329813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.329813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.129813 (E_RNA) where: Base-Base interactions energy: -922.573 where: short stacking energy: -369.790 Base-Backbone interact. energy: -1.868 local terms energy: -420.689106 where: bonds (distance) C4'-P energy: -73.262 bonds (distance) P-C4' energy: -72.578 flat angles C4'-P-C4' energy: -89.977 flat angles P-C4'-P energy: -61.403 tors. eta vs tors. theta energy: -123.469 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1529.260351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.260351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.660351 (E_RNA) where: Base-Base interactions energy: -868.091 where: short stacking energy: -359.236 Base-Backbone interact. energy: -2.921 local terms energy: -375.648306 where: bonds (distance) C4'-P energy: -58.627 bonds (distance) P-C4' energy: -73.802 flat angles C4'-P-C4' energy: -91.017 flat angles P-C4'-P energy: -45.476 tors. eta vs tors. theta energy: -106.726 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1501.880308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.880308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.680308 (E_RNA) where: Base-Base interactions energy: -851.301 where: short stacking energy: -356.491 Base-Backbone interact. energy: -0.252 local terms energy: -400.127177 where: bonds (distance) C4'-P energy: -73.889 bonds (distance) P-C4' energy: -84.202 flat angles C4'-P-C4' energy: -85.490 flat angles P-C4'-P energy: -41.776 tors. eta vs tors. theta energy: -114.770 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1301.602127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.602127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.002127 (E_RNA) where: Base-Base interactions energy: -713.371 where: short stacking energy: -279.509 Base-Backbone interact. energy: -3.942 local terms energy: -364.689246 where: bonds (distance) C4'-P energy: -67.998 bonds (distance) P-C4' energy: -82.859 flat angles C4'-P-C4' energy: -89.805 flat angles P-C4'-P energy: -38.223 tors. eta vs tors. theta energy: -85.804 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1124.449851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.449851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.649851 (E_RNA) where: Base-Base interactions energy: -607.569 where: short stacking energy: -226.111 Base-Backbone interact. energy: -0.706 local terms energy: -316.374544 where: bonds (distance) C4'-P energy: -71.631 bonds (distance) P-C4' energy: -68.929 flat angles C4'-P-C4' energy: -81.155 flat angles P-C4'-P energy: -40.660 tors. eta vs tors. theta energy: -54.000 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1876.538535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.538535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.138535 (E_RNA) where: Base-Base interactions energy: -1081.140 where: short stacking energy: -459.732 Base-Backbone interact. energy: -1.998 local terms energy: -500.000861 where: bonds (distance) C4'-P energy: -84.406 bonds (distance) P-C4' energy: -84.030 flat angles C4'-P-C4' energy: -106.719 flat angles P-C4'-P energy: -73.751 tors. eta vs tors. theta energy: -151.094 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1785.401961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.401961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.601961 (E_RNA) where: Base-Base interactions energy: -1033.367 where: short stacking energy: -437.891 Base-Backbone interact. energy: -3.271 local terms energy: -467.964507 where: bonds (distance) C4'-P energy: -84.802 bonds (distance) P-C4' energy: -89.597 flat angles C4'-P-C4' energy: -104.390 flat angles P-C4'-P energy: -57.290 tors. eta vs tors. theta energy: -131.886 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1764.500592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.500592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.700592 (E_RNA) where: Base-Base interactions energy: -1043.396 where: short stacking energy: -408.546 Base-Backbone interact. energy: -1.440 local terms energy: -456.864547 where: bonds (distance) C4'-P energy: -82.606 bonds (distance) P-C4' energy: -78.609 flat angles C4'-P-C4' energy: -102.309 flat angles P-C4'-P energy: -64.112 tors. eta vs tors. theta energy: -129.229 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1719.286274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.286274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.486274 (E_RNA) where: Base-Base interactions energy: -992.054 where: short stacking energy: -421.731 Base-Backbone interact. energy: -1.662 local terms energy: -444.770527 where: bonds (distance) C4'-P energy: -73.692 bonds (distance) P-C4' energy: -74.362 flat angles C4'-P-C4' energy: -101.350 flat angles P-C4'-P energy: -65.535 tors. eta vs tors. theta energy: -129.831 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1714.852894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.852894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.252894 (E_RNA) where: Base-Base interactions energy: -972.414 where: short stacking energy: -389.174 Base-Backbone interact. energy: 1.135 local terms energy: -460.974034 where: bonds (distance) C4'-P energy: -83.329 bonds (distance) P-C4' energy: -84.316 flat angles C4'-P-C4' energy: -100.589 flat angles P-C4'-P energy: -59.678 tors. eta vs tors. theta energy: -133.062 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1626.255562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.255562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.455562 (E_RNA) where: Base-Base interactions energy: -918.101 where: short stacking energy: -367.591 Base-Backbone interact. energy: -0.733 local terms energy: -426.621636 where: bonds (distance) C4'-P energy: -76.079 bonds (distance) P-C4' energy: -78.010 flat angles C4'-P-C4' energy: -85.299 flat angles P-C4'-P energy: -59.481 tors. eta vs tors. theta energy: -127.753 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1538.312097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.312097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.112097 (E_RNA) where: Base-Base interactions energy: -861.025 where: short stacking energy: -348.314 Base-Backbone interact. energy: -0.862 local terms energy: -408.225008 where: bonds (distance) C4'-P energy: -89.165 bonds (distance) P-C4' energy: -85.388 flat angles C4'-P-C4' energy: -81.550 flat angles P-C4'-P energy: -51.805 tors. eta vs tors. theta energy: -100.317 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1487.359607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.359607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.359607 (E_RNA) where: Base-Base interactions energy: -857.374 where: short stacking energy: -327.635 Base-Backbone interact. energy: -1.276 local terms energy: -367.708918 where: bonds (distance) C4'-P energy: -74.296 bonds (distance) P-C4' energy: -78.557 flat angles C4'-P-C4' energy: -73.581 flat angles P-C4'-P energy: -43.966 tors. eta vs tors. theta energy: -97.310 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1322.143740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.143740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.143740 (E_RNA) where: Base-Base interactions energy: -716.872 where: short stacking energy: -283.203 Base-Backbone interact. energy: 2.351 local terms energy: -364.622260 where: bonds (distance) C4'-P energy: -74.528 bonds (distance) P-C4' energy: -78.393 flat angles C4'-P-C4' energy: -89.152 flat angles P-C4'-P energy: -46.039 tors. eta vs tors. theta energy: -76.511 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1029.748342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.748342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.948342 (E_RNA) where: Base-Base interactions energy: -556.534 where: short stacking energy: -224.830 Base-Backbone interact. energy: -1.228 local terms energy: -299.185998 where: bonds (distance) C4'-P energy: -82.412 bonds (distance) P-C4' energy: -77.042 flat angles C4'-P-C4' energy: -67.839 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -42.149 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1874.422566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.422566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.222566 (E_RNA) where: Base-Base interactions energy: -1071.573 where: short stacking energy: -452.119 Base-Backbone interact. energy: 0.273 local terms energy: -507.922462 where: bonds (distance) C4'-P energy: -89.315 bonds (distance) P-C4' energy: -97.319 flat angles C4'-P-C4' energy: -105.110 flat angles P-C4'-P energy: -67.477 tors. eta vs tors. theta energy: -148.703 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1802.198527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.198527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.798527 (E_RNA) where: Base-Base interactions energy: -1039.604 where: short stacking energy: -435.334 Base-Backbone interact. energy: -3.846 local terms energy: -474.348702 where: bonds (distance) C4'-P energy: -87.657 bonds (distance) P-C4' energy: -93.537 flat angles C4'-P-C4' energy: -88.658 flat angles P-C4'-P energy: -75.313 tors. eta vs tors. theta energy: -129.183 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1755.509221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.509221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.909221 (E_RNA) where: Base-Base interactions energy: -1017.878 where: short stacking energy: -419.476 Base-Backbone interact. energy: -0.097 local terms energy: -472.934356 where: bonds (distance) C4'-P energy: -94.324 bonds (distance) P-C4' energy: -85.315 flat angles C4'-P-C4' energy: -102.452 flat angles P-C4'-P energy: -53.912 tors. eta vs tors. theta energy: -136.931 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1744.122984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.122984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.922984 (E_RNA) where: Base-Base interactions energy: -1018.398 where: short stacking energy: -429.352 Base-Backbone interact. energy: -1.029 local terms energy: -438.496275 where: bonds (distance) C4'-P energy: -71.867 bonds (distance) P-C4' energy: -79.409 flat angles C4'-P-C4' energy: -83.590 flat angles P-C4'-P energy: -68.055 tors. eta vs tors. theta energy: -135.576 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1737.329969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.329969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.329969 (E_RNA) where: Base-Base interactions energy: -1019.272 where: short stacking energy: -433.858 Base-Backbone interact. energy: 0.631 local terms energy: -430.688987 where: bonds (distance) C4'-P energy: -78.866 bonds (distance) P-C4' energy: -71.241 flat angles C4'-P-C4' energy: -84.556 flat angles P-C4'-P energy: -60.664 tors. eta vs tors. theta energy: -135.361 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1608.265582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.265582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.865582 (E_RNA) where: Base-Base interactions energy: -903.774 where: short stacking energy: -395.814 Base-Backbone interact. energy: -1.580 local terms energy: -427.511974 where: bonds (distance) C4'-P energy: -73.269 bonds (distance) P-C4' energy: -66.704 flat angles C4'-P-C4' energy: -98.525 flat angles P-C4'-P energy: -59.828 tors. eta vs tors. theta energy: -129.187 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1538.809199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.809199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.009199 (E_RNA) where: Base-Base interactions energy: -862.231 where: short stacking energy: -358.766 Base-Backbone interact. energy: -1.265 local terms energy: -412.512747 where: bonds (distance) C4'-P energy: -83.389 bonds (distance) P-C4' energy: -73.326 flat angles C4'-P-C4' energy: -88.615 flat angles P-C4'-P energy: -46.104 tors. eta vs tors. theta energy: -121.079 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1482.247080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.247080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.447080 (E_RNA) where: Base-Base interactions energy: -844.783 where: short stacking energy: -351.954 Base-Backbone interact. energy: 3.374 local terms energy: -387.037961 where: bonds (distance) C4'-P energy: -78.196 bonds (distance) P-C4' energy: -69.233 flat angles C4'-P-C4' energy: -80.585 flat angles P-C4'-P energy: -46.436 tors. eta vs tors. theta energy: -112.588 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1328.717415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.717415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.117415 (E_RNA) where: Base-Base interactions energy: -756.031 where: short stacking energy: -289.640 Base-Backbone interact. energy: -0.633 local terms energy: -343.453403 where: bonds (distance) C4'-P energy: -74.624 bonds (distance) P-C4' energy: -63.224 flat angles C4'-P-C4' energy: -73.896 flat angles P-C4'-P energy: -51.589 tors. eta vs tors. theta energy: -80.121 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1061.023761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.023761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.623761 (E_RNA) where: Base-Base interactions energy: -557.953 where: short stacking energy: -209.406 Base-Backbone interact. energy: -0.985 local terms energy: -289.685052 where: bonds (distance) C4'-P energy: -63.118 bonds (distance) P-C4' energy: -82.819 flat angles C4'-P-C4' energy: -68.582 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: -212.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1885.976849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.976849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.776849 (E_RNA) where: Base-Base interactions energy: -1078.840 where: short stacking energy: -437.885 Base-Backbone interact. energy: -0.920 local terms energy: -511.016794 where: bonds (distance) C4'-P energy: -82.644 bonds (distance) P-C4' energy: -91.203 flat angles C4'-P-C4' energy: -111.782 flat angles P-C4'-P energy: -75.884 tors. eta vs tors. theta energy: -149.505 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1842.842478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.842478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.842478 (E_RNA) where: Base-Base interactions energy: -1084.197 where: short stacking energy: -438.379 Base-Backbone interact. energy: 0.358 local terms energy: -480.002770 where: bonds (distance) C4'-P energy: -91.484 bonds (distance) P-C4' energy: -80.672 flat angles C4'-P-C4' energy: -102.250 flat angles P-C4'-P energy: -70.841 tors. eta vs tors. theta energy: -134.755 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1757.583995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.583995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.183995 (E_RNA) where: Base-Base interactions energy: -1025.862 where: short stacking energy: -409.271 Base-Backbone interact. energy: 1.547 local terms energy: -466.869792 where: bonds (distance) C4'-P energy: -84.673 bonds (distance) P-C4' energy: -85.287 flat angles C4'-P-C4' energy: -90.347 flat angles P-C4'-P energy: -65.259 tors. eta vs tors. theta energy: -141.304 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1730.970046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.970046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.770046 (E_RNA) where: Base-Base interactions energy: -1002.716 where: short stacking energy: -401.631 Base-Backbone interact. energy: -0.893 local terms energy: -459.160845 where: bonds (distance) C4'-P energy: -80.792 bonds (distance) P-C4' energy: -81.806 flat angles C4'-P-C4' energy: -100.063 flat angles P-C4'-P energy: -59.504 tors. eta vs tors. theta energy: -136.996 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1736.667459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.667459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.667459 (E_RNA) where: Base-Base interactions energy: -996.677 where: short stacking energy: -405.902 Base-Backbone interact. energy: 4.093 local terms energy: -456.083445 where: bonds (distance) C4'-P energy: -73.574 bonds (distance) P-C4' energy: -80.909 flat angles C4'-P-C4' energy: -97.047 flat angles P-C4'-P energy: -61.234 tors. eta vs tors. theta energy: -143.320 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1641.807205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.807205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.407205 (E_RNA) where: Base-Base interactions energy: -947.310 where: short stacking energy: -384.611 Base-Backbone interact. energy: -2.217 local terms energy: -416.880231 where: bonds (distance) C4'-P energy: -70.794 bonds (distance) P-C4' energy: -67.992 flat angles C4'-P-C4' energy: -94.178 flat angles P-C4'-P energy: -63.194 tors. eta vs tors. theta energy: -120.723 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1508.755568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.755568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.955568 (E_RNA) where: Base-Base interactions energy: -840.845 where: short stacking energy: -330.624 Base-Backbone interact. energy: 3.179 local terms energy: -417.289661 where: bonds (distance) C4'-P energy: -77.731 bonds (distance) P-C4' energy: -88.142 flat angles C4'-P-C4' energy: -93.858 flat angles P-C4'-P energy: -49.622 tors. eta vs tors. theta energy: -107.937 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1454.332641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.332641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.932641 (E_RNA) where: Base-Base interactions energy: -804.320 where: short stacking energy: -322.959 Base-Backbone interact. energy: -1.572 local terms energy: -373.040412 where: bonds (distance) C4'-P energy: -56.232 bonds (distance) P-C4' energy: -86.910 flat angles C4'-P-C4' energy: -82.441 flat angles P-C4'-P energy: -41.209 tors. eta vs tors. theta energy: -106.248 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1340.878993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.878993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.478993 (E_RNA) where: Base-Base interactions energy: -759.981 where: short stacking energy: -296.427 Base-Backbone interact. energy: 1.788 local terms energy: -343.285543 where: bonds (distance) C4'-P energy: -53.239 bonds (distance) P-C4' energy: -65.354 flat angles C4'-P-C4' energy: -78.714 flat angles P-C4'-P energy: -56.663 tors. eta vs tors. theta energy: -89.316 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1060.044357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.044357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.644357 (E_RNA) where: Base-Base interactions energy: -561.625 where: short stacking energy: -216.545 Base-Backbone interact. energy: 4.443 local terms energy: -290.462649 where: bonds (distance) C4'-P energy: -68.624 bonds (distance) P-C4' energy: -75.705 flat angles C4'-P-C4' energy: -56.916 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -59.724 Dist. restrs. and SS energy: -212.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1883.312119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.312119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.312119 (E_RNA) where: Base-Base interactions energy: -1090.023 where: short stacking energy: -464.590 Base-Backbone interact. energy: -0.847 local terms energy: -495.442929 where: bonds (distance) C4'-P energy: -90.721 bonds (distance) P-C4' energy: -71.992 flat angles C4'-P-C4' energy: -109.438 flat angles P-C4'-P energy: -75.079 tors. eta vs tors. theta energy: -148.213 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1797.418127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.418127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.018127 (E_RNA) where: Base-Base interactions energy: -1046.074 where: short stacking energy: -420.249 Base-Backbone interact. energy: -2.822 local terms energy: -464.122205 where: bonds (distance) C4'-P energy: -79.381 bonds (distance) P-C4' energy: -93.942 flat angles C4'-P-C4' energy: -90.651 flat angles P-C4'-P energy: -65.161 tors. eta vs tors. theta energy: -134.988 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1755.173407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.173407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.173407 (E_RNA) where: Base-Base interactions energy: -1034.884 where: short stacking energy: -421.735 Base-Backbone interact. energy: -1.005 local terms energy: -449.283773 where: bonds (distance) C4'-P energy: -79.070 bonds (distance) P-C4' energy: -84.680 flat angles C4'-P-C4' energy: -89.674 flat angles P-C4'-P energy: -63.027 tors. eta vs tors. theta energy: -132.833 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1717.735650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.735650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.735650 (E_RNA) where: Base-Base interactions energy: -1010.695 where: short stacking energy: -436.711 Base-Backbone interact. energy: -0.265 local terms energy: -454.775791 where: bonds (distance) C4'-P energy: -83.393 bonds (distance) P-C4' energy: -75.328 flat angles C4'-P-C4' energy: -98.146 flat angles P-C4'-P energy: -59.232 tors. eta vs tors. theta energy: -138.677 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1739.073666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.073666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.073666 (E_RNA) where: Base-Base interactions energy: -1009.844 where: short stacking energy: -427.727 Base-Backbone interact. energy: -0.414 local terms energy: -449.815953 where: bonds (distance) C4'-P energy: -81.291 bonds (distance) P-C4' energy: -80.385 flat angles C4'-P-C4' energy: -90.733 flat angles P-C4'-P energy: -59.917 tors. eta vs tors. theta energy: -137.490 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1566.081311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.081311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.681311 (E_RNA) where: Base-Base interactions energy: -888.524 where: short stacking energy: -364.797 Base-Backbone interact. energy: 0.010 local terms energy: -393.167596 where: bonds (distance) C4'-P energy: -82.686 bonds (distance) P-C4' energy: -66.799 flat angles C4'-P-C4' energy: -87.403 flat angles P-C4'-P energy: -42.556 tors. eta vs tors. theta energy: -113.724 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1537.029663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.029663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.629663 (E_RNA) where: Base-Base interactions energy: -890.677 where: short stacking energy: -353.239 Base-Backbone interact. energy: -0.283 local terms energy: -379.670072 where: bonds (distance) C4'-P energy: -57.770 bonds (distance) P-C4' energy: -81.820 flat angles C4'-P-C4' energy: -88.344 flat angles P-C4'-P energy: -42.375 tors. eta vs tors. theta energy: -109.361 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1335.773063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.773063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.373063 (E_RNA) where: Base-Base interactions energy: -732.517 where: short stacking energy: -294.511 Base-Backbone interact. energy: 6.152 local terms energy: -361.008028 where: bonds (distance) C4'-P energy: -79.175 bonds (distance) P-C4' energy: -71.149 flat angles C4'-P-C4' energy: -87.190 flat angles P-C4'-P energy: -52.286 tors. eta vs tors. theta energy: -71.208 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1374.218800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.218800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.218800 (E_RNA) where: Base-Base interactions energy: -747.099 where: short stacking energy: -299.512 Base-Backbone interact. energy: 1.004 local terms energy: -367.124647 where: bonds (distance) C4'-P energy: -80.487 bonds (distance) P-C4' energy: -67.376 flat angles C4'-P-C4' energy: -77.263 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -105.578 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1087.526918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.526918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.726918 (E_RNA) where: Base-Base interactions energy: -551.499 where: short stacking energy: -215.702 Base-Backbone interact. energy: -0.793 local terms energy: -317.434835 where: bonds (distance) C4'-P energy: -66.850 bonds (distance) P-C4' energy: -78.348 flat angles C4'-P-C4' energy: -77.535 flat angles P-C4'-P energy: -49.501 tors. eta vs tors. theta energy: -45.202 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1875.410296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.410296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.810296 (E_RNA) where: Base-Base interactions energy: -1068.014 where: short stacking energy: -436.042 Base-Backbone interact. energy: -0.007 local terms energy: -506.789433 where: bonds (distance) C4'-P energy: -83.407 bonds (distance) P-C4' energy: -85.660 flat angles C4'-P-C4' energy: -111.496 flat angles P-C4'-P energy: -78.411 tors. eta vs tors. theta energy: -147.816 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1801.863422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.863422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.663422 (E_RNA) where: Base-Base interactions energy: -1051.746 where: short stacking energy: -417.894 Base-Backbone interact. energy: -1.681 local terms energy: -453.236778 where: bonds (distance) C4'-P energy: -77.934 bonds (distance) P-C4' energy: -85.691 flat angles C4'-P-C4' energy: -94.014 flat angles P-C4'-P energy: -64.217 tors. eta vs tors. theta energy: -131.380 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1807.464790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.464790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.464790 (E_RNA) where: Base-Base interactions energy: -1071.887 where: short stacking energy: -447.554 Base-Backbone interact. energy: -0.979 local terms energy: -491.598624 where: bonds (distance) C4'-P energy: -90.582 bonds (distance) P-C4' energy: -92.335 flat angles C4'-P-C4' energy: -99.198 flat angles P-C4'-P energy: -64.590 tors. eta vs tors. theta energy: -144.894 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1701.998565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.998565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.798565 (E_RNA) where: Base-Base interactions energy: -956.424 where: short stacking energy: -396.722 Base-Backbone interact. energy: 1.566 local terms energy: -451.940740 where: bonds (distance) C4'-P energy: -77.384 bonds (distance) P-C4' energy: -88.833 flat angles C4'-P-C4' energy: -91.244 flat angles P-C4'-P energy: -59.636 tors. eta vs tors. theta energy: -134.844 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1727.813921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.813921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.213921 (E_RNA) where: Base-Base interactions energy: -1008.267 where: short stacking energy: -418.683 Base-Backbone interact. energy: 0.006 local terms energy: -436.953361 where: bonds (distance) C4'-P energy: -58.865 bonds (distance) P-C4' energy: -90.809 flat angles C4'-P-C4' energy: -81.955 flat angles P-C4'-P energy: -59.458 tors. eta vs tors. theta energy: -145.866 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1554.138754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.138754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.538754 (E_RNA) where: Base-Base interactions energy: -885.602 where: short stacking energy: -360.410 Base-Backbone interact. energy: 4.257 local terms energy: -408.193904 where: bonds (distance) C4'-P energy: -76.844 bonds (distance) P-C4' energy: -67.082 flat angles C4'-P-C4' energy: -96.141 flat angles P-C4'-P energy: -54.921 tors. eta vs tors. theta energy: -113.206 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1513.913247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.913247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.113247 (E_RNA) where: Base-Base interactions energy: -843.003 where: short stacking energy: -336.700 Base-Backbone interact. energy: -1.464 local terms energy: -397.647101 where: bonds (distance) C4'-P energy: -80.527 bonds (distance) P-C4' energy: -76.434 flat angles C4'-P-C4' energy: -85.103 flat angles P-C4'-P energy: -47.939 tors. eta vs tors. theta energy: -107.645 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1382.287563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.287563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.687563 (E_RNA) where: Base-Base interactions energy: -751.303 where: short stacking energy: -294.183 Base-Backbone interact. energy: -2.457 local terms energy: -381.927335 where: bonds (distance) C4'-P energy: -85.482 bonds (distance) P-C4' energy: -73.610 flat angles C4'-P-C4' energy: -85.353 flat angles P-C4'-P energy: -61.720 tors. eta vs tors. theta energy: -75.763 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1373.790214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.790214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.990214 (E_RNA) where: Base-Base interactions energy: -737.063 where: short stacking energy: -287.722 Base-Backbone interact. energy: -1.065 local terms energy: -372.861838 where: bonds (distance) C4'-P energy: -84.393 bonds (distance) P-C4' energy: -89.707 flat angles C4'-P-C4' energy: -64.547 flat angles P-C4'-P energy: -48.567 tors. eta vs tors. theta energy: -85.648 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1107.430978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.430978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.630978 (E_RNA) where: Base-Base interactions energy: -591.671 where: short stacking energy: -230.026 Base-Backbone interact. energy: -2.138 local terms energy: -295.822325 where: bonds (distance) C4'-P energy: -77.392 bonds (distance) P-C4' energy: -50.885 flat angles C4'-P-C4' energy: -65.180 flat angles P-C4'-P energy: -39.352 tors. eta vs tors. theta energy: -63.012 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1880.961710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.961710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.361710 (E_RNA) where: Base-Base interactions energy: -1075.941 where: short stacking energy: -454.112 Base-Backbone interact. energy: -1.624 local terms energy: -511.796754 where: bonds (distance) C4'-P energy: -96.213 bonds (distance) P-C4' energy: -98.036 flat angles C4'-P-C4' energy: -102.828 flat angles P-C4'-P energy: -69.465 tors. eta vs tors. theta energy: -145.255 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1801.477002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.477002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.677002 (E_RNA) where: Base-Base interactions energy: -1032.387 where: short stacking energy: -419.751 Base-Backbone interact. energy: -2.107 local terms energy: -468.182940 where: bonds (distance) C4'-P energy: -73.598 bonds (distance) P-C4' energy: -95.724 flat angles C4'-P-C4' energy: -104.305 flat angles P-C4'-P energy: -66.462 tors. eta vs tors. theta energy: -128.095 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1788.093333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.093333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.493333 (E_RNA) where: Base-Base interactions energy: -1061.159 where: short stacking energy: -451.121 Base-Backbone interact. energy: -1.821 local terms energy: -469.513571 where: bonds (distance) C4'-P energy: -84.221 bonds (distance) P-C4' energy: -89.459 flat angles C4'-P-C4' energy: -98.995 flat angles P-C4'-P energy: -61.237 tors. eta vs tors. theta energy: -135.601 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1771.134333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.134333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.534333 (E_RNA) where: Base-Base interactions energy: -1048.627 where: short stacking energy: -430.824 Base-Backbone interact. energy: 0.988 local terms energy: -449.895849 where: bonds (distance) C4'-P energy: -74.139 bonds (distance) P-C4' energy: -83.761 flat angles C4'-P-C4' energy: -97.901 flat angles P-C4'-P energy: -57.111 tors. eta vs tors. theta energy: -136.983 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1679.005102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.005102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.405102 (E_RNA) where: Base-Base interactions energy: -979.866 where: short stacking energy: -418.816 Base-Backbone interact. energy: -0.363 local terms energy: -443.176623 where: bonds (distance) C4'-P energy: -67.645 bonds (distance) P-C4' energy: -76.931 flat angles C4'-P-C4' energy: -98.088 flat angles P-C4'-P energy: -64.362 tors. eta vs tors. theta energy: -136.151 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1549.002716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.002716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.602716 (E_RNA) where: Base-Base interactions energy: -861.389 where: short stacking energy: -339.737 Base-Backbone interact. energy: 1.647 local terms energy: -422.861461 where: bonds (distance) C4'-P energy: -71.413 bonds (distance) P-C4' energy: -81.843 flat angles C4'-P-C4' energy: -91.287 flat angles P-C4'-P energy: -70.457 tors. eta vs tors. theta energy: -107.861 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1521.729193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.729193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.929193 (E_RNA) where: Base-Base interactions energy: -843.675 where: short stacking energy: -347.598 Base-Backbone interact. energy: -0.913 local terms energy: -387.341209 where: bonds (distance) C4'-P energy: -74.498 bonds (distance) P-C4' energy: -65.272 flat angles C4'-P-C4' energy: -85.231 flat angles P-C4'-P energy: -53.311 tors. eta vs tors. theta energy: -109.029 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1427.839565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.839565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.239565 (E_RNA) where: Base-Base interactions energy: -814.467 where: short stacking energy: -325.314 Base-Backbone interact. energy: 3.988 local terms energy: -352.760302 where: bonds (distance) C4'-P energy: -63.070 bonds (distance) P-C4' energy: -67.699 flat angles C4'-P-C4' energy: -78.806 flat angles P-C4'-P energy: -41.819 tors. eta vs tors. theta energy: -101.367 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1352.502907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.502907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.102907 (E_RNA) where: Base-Base interactions energy: -752.009 where: short stacking energy: -270.321 Base-Backbone interact. energy: -2.697 local terms energy: -358.397282 where: bonds (distance) C4'-P energy: -55.789 bonds (distance) P-C4' energy: -81.598 flat angles C4'-P-C4' energy: -82.458 flat angles P-C4'-P energy: -50.057 tors. eta vs tors. theta energy: -88.495 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1108.579104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.579104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.379104 (E_RNA) where: Base-Base interactions energy: -612.477 where: short stacking energy: -213.693 Base-Backbone interact. energy: -1.126 local terms energy: -271.776650 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -78.108 flat angles C4'-P-C4' energy: -68.540 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: -223.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1870.652721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.652721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.452721 (E_RNA) where: Base-Base interactions energy: -1110.050 where: short stacking energy: -464.568 Base-Backbone interact. energy: -0.615 local terms energy: -473.788264 where: bonds (distance) C4'-P energy: -79.105 bonds (distance) P-C4' energy: -85.682 flat angles C4'-P-C4' energy: -97.428 flat angles P-C4'-P energy: -59.689 tors. eta vs tors. theta energy: -151.884 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1797.755786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.755786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.355786 (E_RNA) where: Base-Base interactions energy: -1034.889 where: short stacking energy: -434.675 Base-Backbone interact. energy: 1.035 local terms energy: -470.502165 where: bonds (distance) C4'-P energy: -81.656 bonds (distance) P-C4' energy: -84.795 flat angles C4'-P-C4' energy: -106.403 flat angles P-C4'-P energy: -62.438 tors. eta vs tors. theta energy: -135.210 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1799.412788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.412788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.812788 (E_RNA) where: Base-Base interactions energy: -1039.419 where: short stacking energy: -423.723 Base-Backbone interact. energy: -0.155 local terms energy: -468.238456 where: bonds (distance) C4'-P energy: -81.155 bonds (distance) P-C4' energy: -78.797 flat angles C4'-P-C4' energy: -92.449 flat angles P-C4'-P energy: -66.137 tors. eta vs tors. theta energy: -149.701 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1755.958324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.958324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.758324 (E_RNA) where: Base-Base interactions energy: -1018.416 where: short stacking energy: -423.589 Base-Backbone interact. energy: 1.913 local terms energy: -471.255067 where: bonds (distance) C4'-P energy: -84.510 bonds (distance) P-C4' energy: -87.550 flat angles C4'-P-C4' energy: -96.782 flat angles P-C4'-P energy: -60.792 tors. eta vs tors. theta energy: -141.621 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1681.912147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.912147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.712147 (E_RNA) where: Base-Base interactions energy: -990.909 where: short stacking energy: -421.155 Base-Backbone interact. energy: -2.004 local terms energy: -420.799557 where: bonds (distance) C4'-P energy: -69.892 bonds (distance) P-C4' energy: -70.921 flat angles C4'-P-C4' energy: -96.774 flat angles P-C4'-P energy: -53.087 tors. eta vs tors. theta energy: -130.126 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1618.009343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.009343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.809343 (E_RNA) where: Base-Base interactions energy: -921.631 where: short stacking energy: -385.762 Base-Backbone interact. energy: -0.956 local terms energy: -418.221968 where: bonds (distance) C4'-P energy: -68.478 bonds (distance) P-C4' energy: -74.804 flat angles C4'-P-C4' energy: -86.651 flat angles P-C4'-P energy: -60.820 tors. eta vs tors. theta energy: -127.468 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1544.569071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.569071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.769071 (E_RNA) where: Base-Base interactions energy: -873.847 where: short stacking energy: -346.361 Base-Backbone interact. energy: -1.545 local terms energy: -397.377780 where: bonds (distance) C4'-P energy: -67.642 bonds (distance) P-C4' energy: -95.596 flat angles C4'-P-C4' energy: -75.308 flat angles P-C4'-P energy: -39.580 tors. eta vs tors. theta energy: -119.252 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1451.684811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.684811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.884811 (E_RNA) where: Base-Base interactions energy: -805.384 where: short stacking energy: -329.148 Base-Backbone interact. energy: -2.277 local terms energy: -381.224078 where: bonds (distance) C4'-P energy: -83.272 bonds (distance) P-C4' energy: -78.644 flat angles C4'-P-C4' energy: -74.889 flat angles P-C4'-P energy: -44.867 tors. eta vs tors. theta energy: -99.552 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1334.993585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.993585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.193585 (E_RNA) where: Base-Base interactions energy: -755.679 where: short stacking energy: -296.856 Base-Backbone interact. energy: 1.736 local terms energy: -327.250955 where: bonds (distance) C4'-P energy: -73.968 bonds (distance) P-C4' energy: -56.854 flat angles C4'-P-C4' energy: -74.449 flat angles P-C4'-P energy: -52.285 tors. eta vs tors. theta energy: -69.696 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1117.749240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.749240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.949240 (E_RNA) where: Base-Base interactions energy: -579.265 where: short stacking energy: -241.507 Base-Backbone interact. energy: -0.410 local terms energy: -320.273672 where: bonds (distance) C4'-P energy: -56.036 bonds (distance) P-C4' energy: -84.151 flat angles C4'-P-C4' energy: -75.253 flat angles P-C4'-P energy: -48.200 tors. eta vs tors. theta energy: -56.633 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1884.673350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.673350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.073350 (E_RNA) where: Base-Base interactions energy: -1099.012 where: short stacking energy: -462.781 Base-Backbone interact. energy: -0.515 local terms energy: -493.547166 where: bonds (distance) C4'-P energy: -82.370 bonds (distance) P-C4' energy: -89.826 flat angles C4'-P-C4' energy: -98.292 flat angles P-C4'-P energy: -70.894 tors. eta vs tors. theta energy: -152.165 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1844.884100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.884100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.484100 (E_RNA) where: Base-Base interactions energy: -1106.645 where: short stacking energy: -465.408 Base-Backbone interact. energy: -0.745 local terms energy: -462.094452 where: bonds (distance) C4'-P energy: -78.741 bonds (distance) P-C4' energy: -75.078 flat angles C4'-P-C4' energy: -98.861 flat angles P-C4'-P energy: -59.779 tors. eta vs tors. theta energy: -149.636 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1788.782837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.782837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.182837 (E_RNA) where: Base-Base interactions energy: -1036.418 where: short stacking energy: -416.697 Base-Backbone interact. energy: -2.476 local terms energy: -476.289099 where: bonds (distance) C4'-P energy: -83.861 bonds (distance) P-C4' energy: -98.664 flat angles C4'-P-C4' energy: -98.069 flat angles P-C4'-P energy: -60.452 tors. eta vs tors. theta energy: -135.244 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1745.837906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.837906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.437906 (E_RNA) where: Base-Base interactions energy: -1000.529 where: short stacking energy: -417.221 Base-Backbone interact. energy: -1.328 local terms energy: -477.581260 where: bonds (distance) C4'-P energy: -77.021 bonds (distance) P-C4' energy: -82.396 flat angles C4'-P-C4' energy: -106.164 flat angles P-C4'-P energy: -76.700 tors. eta vs tors. theta energy: -135.301 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1669.467893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.467893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.267893 (E_RNA) where: Base-Base interactions energy: -952.033 where: short stacking energy: -396.808 Base-Backbone interact. energy: 1.280 local terms energy: -441.514540 where: bonds (distance) C4'-P energy: -73.825 bonds (distance) P-C4' energy: -77.720 flat angles C4'-P-C4' energy: -94.641 flat angles P-C4'-P energy: -65.144 tors. eta vs tors. theta energy: -130.184 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1608.270782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.270782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.670782 (E_RNA) where: Base-Base interactions energy: -913.106 where: short stacking energy: -386.487 Base-Backbone interact. energy: -1.336 local terms energy: -411.228751 where: bonds (distance) C4'-P energy: -51.613 bonds (distance) P-C4' energy: -76.423 flat angles C4'-P-C4' energy: -91.525 flat angles P-C4'-P energy: -60.610 tors. eta vs tors. theta energy: -131.057 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1601.602650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.602650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.602650 (E_RNA) where: Base-Base interactions energy: -905.631 where: short stacking energy: -372.453 Base-Backbone interact. energy: -0.970 local terms energy: -407.001516 where: bonds (distance) C4'-P energy: -70.870 bonds (distance) P-C4' energy: -69.326 flat angles C4'-P-C4' energy: -92.494 flat angles P-C4'-P energy: -46.363 tors. eta vs tors. theta energy: -127.948 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1485.863244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.863244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.863244 (E_RNA) where: Base-Base interactions energy: -811.085 where: short stacking energy: -341.999 Base-Backbone interact. energy: -1.226 local terms energy: -385.552836 where: bonds (distance) C4'-P energy: -68.992 bonds (distance) P-C4' energy: -65.149 flat angles C4'-P-C4' energy: -86.146 flat angles P-C4'-P energy: -49.053 tors. eta vs tors. theta energy: -116.213 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1417.063538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.063538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.263538 (E_RNA) where: Base-Base interactions energy: -800.480 where: short stacking energy: -321.374 Base-Backbone interact. energy: -1.850 local terms energy: -342.934152 where: bonds (distance) C4'-P energy: -71.038 bonds (distance) P-C4' energy: -51.166 flat angles C4'-P-C4' energy: -76.267 flat angles P-C4'-P energy: -49.059 tors. eta vs tors. theta energy: -95.404 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1198.273257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.273257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.473257 (E_RNA) where: Base-Base interactions energy: -652.705 where: short stacking energy: -240.356 Base-Backbone interact. energy: 0.745 local terms energy: -310.513142 where: bonds (distance) C4'-P energy: -69.240 bonds (distance) P-C4' energy: -70.723 flat angles C4'-P-C4' energy: -66.008 flat angles P-C4'-P energy: -42.133 tors. eta vs tors. theta energy: -62.410 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1876.354872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.354872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.754872 (E_RNA) where: Base-Base interactions energy: -1079.636 where: short stacking energy: -448.499 Base-Backbone interact. energy: -1.490 local terms energy: -503.627898 where: bonds (distance) C4'-P energy: -79.830 bonds (distance) P-C4' energy: -97.434 flat angles C4'-P-C4' energy: -104.086 flat angles P-C4'-P energy: -73.227 tors. eta vs tors. theta energy: -149.051 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1844.114840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.114840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.314840 (E_RNA) where: Base-Base interactions energy: -1074.987 where: short stacking energy: -440.015 Base-Backbone interact. energy: -2.445 local terms energy: -476.883779 where: bonds (distance) C4'-P energy: -85.878 bonds (distance) P-C4' energy: -77.958 flat angles C4'-P-C4' energy: -98.799 flat angles P-C4'-P energy: -64.329 tors. eta vs tors. theta energy: -149.921 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1780.714614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.714614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.314614 (E_RNA) where: Base-Base interactions energy: -1058.962 where: short stacking energy: -425.066 Base-Backbone interact. energy: -2.822 local terms energy: -461.530078 where: bonds (distance) C4'-P energy: -91.452 bonds (distance) P-C4' energy: -82.144 flat angles C4'-P-C4' energy: -88.200 flat angles P-C4'-P energy: -63.819 tors. eta vs tors. theta energy: -135.914 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1730.652387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.652387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.852387 (E_RNA) where: Base-Base interactions energy: -978.465 where: short stacking energy: -395.125 Base-Backbone interact. energy: -1.600 local terms energy: -451.787985 where: bonds (distance) C4'-P energy: -82.233 bonds (distance) P-C4' energy: -78.048 flat angles C4'-P-C4' energy: -96.305 flat angles P-C4'-P energy: -61.962 tors. eta vs tors. theta energy: -133.241 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1632.249294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.249294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.249294 (E_RNA) where: Base-Base interactions energy: -912.843 where: short stacking energy: -379.950 Base-Backbone interact. energy: -1.531 local terms energy: -438.875557 where: bonds (distance) C4'-P energy: -85.979 bonds (distance) P-C4' energy: -78.203 flat angles C4'-P-C4' energy: -89.251 flat angles P-C4'-P energy: -63.349 tors. eta vs tors. theta energy: -122.093 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1628.662099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.662099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.462099 (E_RNA) where: Base-Base interactions energy: -947.151 where: short stacking energy: -366.165 Base-Backbone interact. energy: 0.471 local terms energy: -413.781804 where: bonds (distance) C4'-P energy: -68.984 bonds (distance) P-C4' energy: -76.985 flat angles C4'-P-C4' energy: -91.529 flat angles P-C4'-P energy: -51.580 tors. eta vs tors. theta energy: -124.703 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1599.744002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.744002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.944002 (E_RNA) where: Base-Base interactions energy: -894.588 where: short stacking energy: -384.245 Base-Backbone interact. energy: -1.358 local terms energy: -422.997166 where: bonds (distance) C4'-P energy: -84.746 bonds (distance) P-C4' energy: -76.255 flat angles C4'-P-C4' energy: -80.991 flat angles P-C4'-P energy: -59.862 tors. eta vs tors. theta energy: -121.143 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1485.933175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.933175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.933175 (E_RNA) where: Base-Base interactions energy: -811.285 where: short stacking energy: -340.947 Base-Backbone interact. energy: -0.802 local terms energy: -403.845937 where: bonds (distance) C4'-P energy: -77.652 bonds (distance) P-C4' energy: -76.261 flat angles C4'-P-C4' energy: -89.422 flat angles P-C4'-P energy: -51.863 tors. eta vs tors. theta energy: -108.648 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1372.748099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.748099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.548099 (E_RNA) where: Base-Base interactions energy: -761.225 where: short stacking energy: -294.798 Base-Backbone interact. energy: -2.506 local terms energy: -340.817055 where: bonds (distance) C4'-P energy: -70.724 bonds (distance) P-C4' energy: -78.109 flat angles C4'-P-C4' energy: -76.778 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -81.233 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1183.510990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.510990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.310990 (E_RNA) where: Base-Base interactions energy: -656.748 where: short stacking energy: -234.889 Base-Backbone interact. energy: 7.390 local terms energy: -310.953037 where: bonds (distance) C4'-P energy: -67.506 bonds (distance) P-C4' energy: -74.742 flat angles C4'-P-C4' energy: -75.506 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -58.120 Dist. restrs. and SS energy: -223.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1865.578158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.578158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.978158 (E_RNA) where: Base-Base interactions energy: -1045.518 where: short stacking energy: -439.454 Base-Backbone interact. energy: -0.642 local terms energy: -518.818119 where: bonds (distance) C4'-P energy: -98.974 bonds (distance) P-C4' energy: -101.898 flat angles C4'-P-C4' energy: -105.477 flat angles P-C4'-P energy: -71.064 tors. eta vs tors. theta energy: -141.406 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1858.347458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.347458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.747458 (E_RNA) where: Base-Base interactions energy: -1073.825 where: short stacking energy: -455.135 Base-Backbone interact. energy: -1.291 local terms energy: -500.631082 where: bonds (distance) C4'-P energy: -93.631 bonds (distance) P-C4' energy: -87.024 flat angles C4'-P-C4' energy: -107.871 flat angles P-C4'-P energy: -66.899 tors. eta vs tors. theta energy: -145.206 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1771.845924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.845924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.645924 (E_RNA) where: Base-Base interactions energy: -1048.227 where: short stacking energy: -417.584 Base-Backbone interact. energy: 7.468 local terms energy: -471.887167 where: bonds (distance) C4'-P energy: -83.578 bonds (distance) P-C4' energy: -90.789 flat angles C4'-P-C4' energy: -96.706 flat angles P-C4'-P energy: -60.182 tors. eta vs tors. theta energy: -140.633 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1725.102759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.102759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.102759 (E_RNA) where: Base-Base interactions energy: -987.826 where: short stacking energy: -399.276 Base-Backbone interact. energy: -3.229 local terms energy: -437.047622 where: bonds (distance) C4'-P energy: -69.023 bonds (distance) P-C4' energy: -82.046 flat angles C4'-P-C4' energy: -95.304 flat angles P-C4'-P energy: -57.058 tors. eta vs tors. theta energy: -133.617 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1639.375283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.375283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.175283 (E_RNA) where: Base-Base interactions energy: -922.670 where: short stacking energy: -381.324 Base-Backbone interact. energy: -0.264 local terms energy: -430.241658 where: bonds (distance) C4'-P energy: -72.524 bonds (distance) P-C4' energy: -88.958 flat angles C4'-P-C4' energy: -78.818 flat angles P-C4'-P energy: -67.550 tors. eta vs tors. theta energy: -122.392 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1634.221069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.221069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.821069 (E_RNA) where: Base-Base interactions energy: -951.603 where: short stacking energy: -386.383 Base-Backbone interact. energy: 0.296 local terms energy: -425.513812 where: bonds (distance) C4'-P energy: -88.084 bonds (distance) P-C4' energy: -56.349 flat angles C4'-P-C4' energy: -94.390 flat angles P-C4'-P energy: -57.921 tors. eta vs tors. theta energy: -128.770 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1619.763295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.763295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.763295 (E_RNA) where: Base-Base interactions energy: -928.195 where: short stacking energy: -386.986 Base-Backbone interact. energy: 0.069 local terms energy: -403.636765 where: bonds (distance) C4'-P energy: -61.281 bonds (distance) P-C4' energy: -76.004 flat angles C4'-P-C4' energy: -85.636 flat angles P-C4'-P energy: -58.357 tors. eta vs tors. theta energy: -122.358 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1421.981295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.981295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.581295 (E_RNA) where: Base-Base interactions energy: -791.701 where: short stacking energy: -325.493 Base-Backbone interact. energy: -0.002 local terms energy: -354.878430 where: bonds (distance) C4'-P energy: -64.966 bonds (distance) P-C4' energy: -69.651 flat angles C4'-P-C4' energy: -78.403 flat angles P-C4'-P energy: -52.421 tors. eta vs tors. theta energy: -89.437 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1314.238071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.238071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.238071 (E_RNA) where: Base-Base interactions energy: -712.887 where: short stacking energy: -289.244 Base-Backbone interact. energy: -2.041 local terms energy: -347.310627 where: bonds (distance) C4'-P energy: -65.714 bonds (distance) P-C4' energy: -70.925 flat angles C4'-P-C4' energy: -70.141 flat angles P-C4'-P energy: -46.810 tors. eta vs tors. theta energy: -93.721 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1168.562038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.562038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.762038 (E_RNA) where: Base-Base interactions energy: -616.199 where: short stacking energy: -225.862 Base-Backbone interact. energy: -3.056 local terms energy: -313.506694 where: bonds (distance) C4'-P energy: -82.990 bonds (distance) P-C4' energy: -74.457 flat angles C4'-P-C4' energy: -65.621 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -60.198 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1889.271363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.271363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.271363 (E_RNA) where: Base-Base interactions energy: -1083.270 where: short stacking energy: -461.847 Base-Backbone interact. energy: -3.551 local terms energy: -496.450561 where: bonds (distance) C4'-P energy: -93.199 bonds (distance) P-C4' energy: -83.030 flat angles C4'-P-C4' energy: -103.538 flat angles P-C4'-P energy: -64.032 tors. eta vs tors. theta energy: -152.650 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1820.706968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.706968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.106968 (E_RNA) where: Base-Base interactions energy: -1028.390 where: short stacking energy: -429.636 Base-Backbone interact. energy: 1.389 local terms energy: -484.106222 where: bonds (distance) C4'-P energy: -79.952 bonds (distance) P-C4' energy: -88.106 flat angles C4'-P-C4' energy: -104.430 flat angles P-C4'-P energy: -67.855 tors. eta vs tors. theta energy: -143.764 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1781.405540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.405540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.005540 (E_RNA) where: Base-Base interactions energy: -1044.964 where: short stacking energy: -435.008 Base-Backbone interact. energy: -0.523 local terms energy: -469.519186 where: bonds (distance) C4'-P energy: -77.911 bonds (distance) P-C4' energy: -87.630 flat angles C4'-P-C4' energy: -103.382 flat angles P-C4'-P energy: -58.144 tors. eta vs tors. theta energy: -142.451 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1717.076894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.076894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.876894 (E_RNA) where: Base-Base interactions energy: -963.495 where: short stacking energy: -398.193 Base-Backbone interact. energy: -2.432 local terms energy: -446.950619 where: bonds (distance) C4'-P energy: -83.904 bonds (distance) P-C4' energy: -83.416 flat angles C4'-P-C4' energy: -91.089 flat angles P-C4'-P energy: -64.068 tors. eta vs tors. theta energy: -124.474 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1681.880814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.880814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.680814 (E_RNA) where: Base-Base interactions energy: -988.834 where: short stacking energy: -406.222 Base-Backbone interact. energy: 3.980 local terms energy: -428.826255 where: bonds (distance) C4'-P energy: -71.378 bonds (distance) P-C4' energy: -85.430 flat angles C4'-P-C4' energy: -84.265 flat angles P-C4'-P energy: -52.652 tors. eta vs tors. theta energy: -135.102 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1576.633162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.633162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.233162 (E_RNA) where: Base-Base interactions energy: -891.333 where: short stacking energy: -354.480 Base-Backbone interact. energy: -0.486 local terms energy: -418.413907 where: bonds (distance) C4'-P energy: -72.050 bonds (distance) P-C4' energy: -82.931 flat angles C4'-P-C4' energy: -80.006 flat angles P-C4'-P energy: -64.638 tors. eta vs tors. theta energy: -118.789 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1606.284133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.284133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.084133 (E_RNA) where: Base-Base interactions energy: -892.046 where: short stacking energy: -356.911 Base-Backbone interact. energy: -2.249 local terms energy: -425.789393 where: bonds (distance) C4'-P energy: -91.094 bonds (distance) P-C4' energy: -71.959 flat angles C4'-P-C4' energy: -81.031 flat angles P-C4'-P energy: -63.059 tors. eta vs tors. theta energy: -118.646 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1453.277007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.277007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.877007 (E_RNA) where: Base-Base interactions energy: -809.040 where: short stacking energy: -342.387 Base-Backbone interact. energy: 0.038 local terms energy: -377.874982 where: bonds (distance) C4'-P energy: -76.558 bonds (distance) P-C4' energy: -74.721 flat angles C4'-P-C4' energy: -74.437 flat angles P-C4'-P energy: -43.485 tors. eta vs tors. theta energy: -108.675 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1303.363431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.363431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.163431 (E_RNA) where: Base-Base interactions energy: -723.359 where: short stacking energy: -285.093 Base-Backbone interact. energy: -1.201 local terms energy: -337.604097 where: bonds (distance) C4'-P energy: -73.508 bonds (distance) P-C4' energy: -68.452 flat angles C4'-P-C4' energy: -79.545 flat angles P-C4'-P energy: -41.022 tors. eta vs tors. theta energy: -75.077 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1121.006212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.006212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.406212 (E_RNA) where: Base-Base interactions energy: -594.796 where: short stacking energy: -231.929 Base-Backbone interact. energy: -0.144 local terms energy: -297.466632 where: bonds (distance) C4'-P energy: -57.911 bonds (distance) P-C4' energy: -69.612 flat angles C4'-P-C4' energy: -67.171 flat angles P-C4'-P energy: -42.156 tors. eta vs tors. theta energy: -60.617 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1860.239537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.239537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.239537 (E_RNA) where: Base-Base interactions energy: -1083.086 where: short stacking energy: -461.464 Base-Backbone interact. energy: -2.769 local terms energy: -486.385107 where: bonds (distance) C4'-P energy: -83.934 bonds (distance) P-C4' energy: -95.981 flat angles C4'-P-C4' energy: -100.742 flat angles P-C4'-P energy: -59.300 tors. eta vs tors. theta energy: -146.428 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1866.953242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.953242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.353242 (E_RNA) where: Base-Base interactions energy: -1085.003 where: short stacking energy: -459.996 Base-Backbone interact. energy: 1.775 local terms energy: -483.124956 where: bonds (distance) C4'-P energy: -86.389 bonds (distance) P-C4' energy: -82.622 flat angles C4'-P-C4' energy: -97.400 flat angles P-C4'-P energy: -69.206 tors. eta vs tors. theta energy: -147.508 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1816.986445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.986445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.786445 (E_RNA) where: Base-Base interactions energy: -1067.003 where: short stacking energy: -437.070 Base-Backbone interact. energy: 0.053 local terms energy: -481.836934 where: bonds (distance) C4'-P energy: -84.029 bonds (distance) P-C4' energy: -88.085 flat angles C4'-P-C4' energy: -97.535 flat angles P-C4'-P energy: -71.422 tors. eta vs tors. theta energy: -140.765 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1731.532265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.532265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.732265 (E_RNA) where: Base-Base interactions energy: -988.778 where: short stacking energy: -409.290 Base-Backbone interact. energy: -2.593 local terms energy: -441.361775 where: bonds (distance) C4'-P energy: -76.604 bonds (distance) P-C4' energy: -91.183 flat angles C4'-P-C4' energy: -87.496 flat angles P-C4'-P energy: -53.317 tors. eta vs tors. theta energy: -132.763 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1631.860051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.860051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.260051 (E_RNA) where: Base-Base interactions energy: -932.072 where: short stacking energy: -383.997 Base-Backbone interact. energy: 0.006 local terms energy: -426.193606 where: bonds (distance) C4'-P energy: -81.963 bonds (distance) P-C4' energy: -82.474 flat angles C4'-P-C4' energy: -82.753 flat angles P-C4'-P energy: -58.855 tors. eta vs tors. theta energy: -120.148 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1612.811788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.811788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.811788 (E_RNA) where: Base-Base interactions energy: -945.820 where: short stacking energy: -387.480 Base-Backbone interact. energy: -0.230 local terms energy: -378.761770 where: bonds (distance) C4'-P energy: -50.584 bonds (distance) P-C4' energy: -76.500 flat angles C4'-P-C4' energy: -86.918 flat angles P-C4'-P energy: -46.097 tors. eta vs tors. theta energy: -118.663 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1582.888861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.888861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.488861 (E_RNA) where: Base-Base interactions energy: -865.665 where: short stacking energy: -368.752 Base-Backbone interact. energy: 0.070 local terms energy: -423.893813 where: bonds (distance) C4'-P energy: -84.590 bonds (distance) P-C4' energy: -64.882 flat angles C4'-P-C4' energy: -91.134 flat angles P-C4'-P energy: -58.469 tors. eta vs tors. theta energy: -124.819 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1429.287786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.287786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.887786 (E_RNA) where: Base-Base interactions energy: -772.371 where: short stacking energy: -304.442 Base-Backbone interact. energy: -0.377 local terms energy: -372.139365 where: bonds (distance) C4'-P energy: -67.180 bonds (distance) P-C4' energy: -67.972 flat angles C4'-P-C4' energy: -76.421 flat angles P-C4'-P energy: -58.964 tors. eta vs tors. theta energy: -101.602 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1281.127558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.127558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.527558 (E_RNA) where: Base-Base interactions energy: -713.287 where: short stacking energy: -271.643 Base-Backbone interact. energy: 4.331 local terms energy: -334.571888 where: bonds (distance) C4'-P energy: -85.115 bonds (distance) P-C4' energy: -72.465 flat angles C4'-P-C4' energy: -63.194 flat angles P-C4'-P energy: -42.152 tors. eta vs tors. theta energy: -71.646 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1138.357053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.357053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.157053 (E_RNA) where: Base-Base interactions energy: -623.056 where: short stacking energy: -248.725 Base-Backbone interact. energy: 0.996 local terms energy: -302.097631 where: bonds (distance) C4'-P energy: -64.764 bonds (distance) P-C4' energy: -67.547 flat angles C4'-P-C4' energy: -81.398 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -54.788 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1871.676835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.676835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.076835 (E_RNA) where: Base-Base interactions energy: -1094.879 where: short stacking energy: -464.946 Base-Backbone interact. energy: 0.155 local terms energy: -476.353074 where: bonds (distance) C4'-P energy: -74.502 bonds (distance) P-C4' energy: -85.666 flat angles C4'-P-C4' energy: -104.928 flat angles P-C4'-P energy: -64.196 tors. eta vs tors. theta energy: -147.061 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1859.979214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.979214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.379214 (E_RNA) where: Base-Base interactions energy: -1065.419 where: short stacking energy: -443.428 Base-Backbone interact. energy: -0.223 local terms energy: -493.737564 where: bonds (distance) C4'-P energy: -90.126 bonds (distance) P-C4' energy: -90.156 flat angles C4'-P-C4' energy: -99.216 flat angles P-C4'-P energy: -64.685 tors. eta vs tors. theta energy: -149.554 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1794.060559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.060559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.660559 (E_RNA) where: Base-Base interactions energy: -1061.056 where: short stacking energy: -419.467 Base-Backbone interact. energy: -0.283 local terms energy: -466.322183 where: bonds (distance) C4'-P energy: -87.134 bonds (distance) P-C4' energy: -86.265 flat angles C4'-P-C4' energy: -90.289 flat angles P-C4'-P energy: -67.108 tors. eta vs tors. theta energy: -135.526 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1715.128926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.128926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.928926 (E_RNA) where: Base-Base interactions energy: -984.360 where: short stacking energy: -412.916 Base-Backbone interact. energy: -1.468 local terms energy: -443.101538 where: bonds (distance) C4'-P energy: -82.929 bonds (distance) P-C4' energy: -83.770 flat angles C4'-P-C4' energy: -93.408 flat angles P-C4'-P energy: -59.774 tors. eta vs tors. theta energy: -123.221 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1640.419185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.419185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.419185 (E_RNA) where: Base-Base interactions energy: -930.326 where: short stacking energy: -378.695 Base-Backbone interact. energy: 0.457 local terms energy: -422.550102 where: bonds (distance) C4'-P energy: -86.976 bonds (distance) P-C4' energy: -73.974 flat angles C4'-P-C4' energy: -80.595 flat angles P-C4'-P energy: -61.418 tors. eta vs tors. theta energy: -119.587 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1589.224916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.224916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.824916 (E_RNA) where: Base-Base interactions energy: -917.715 where: short stacking energy: -357.853 Base-Backbone interact. energy: 0.109 local terms energy: -405.219300 where: bonds (distance) C4'-P energy: -59.176 bonds (distance) P-C4' energy: -89.023 flat angles C4'-P-C4' energy: -86.536 flat angles P-C4'-P energy: -59.935 tors. eta vs tors. theta energy: -110.550 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1618.071441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.071441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.471441 (E_RNA) where: Base-Base interactions energy: -929.260 where: short stacking energy: -391.738 Base-Backbone interact. energy: -0.588 local terms energy: -414.623255 where: bonds (distance) C4'-P energy: -71.835 bonds (distance) P-C4' energy: -79.541 flat angles C4'-P-C4' energy: -85.997 flat angles P-C4'-P energy: -55.479 tors. eta vs tors. theta energy: -121.772 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1410.073962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.073962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.473962 (E_RNA) where: Base-Base interactions energy: -782.430 where: short stacking energy: -329.677 Base-Backbone interact. energy: -1.546 local terms energy: -352.497973 where: bonds (distance) C4'-P energy: -52.705 bonds (distance) P-C4' energy: -80.100 flat angles C4'-P-C4' energy: -82.559 flat angles P-C4'-P energy: -47.368 tors. eta vs tors. theta energy: -89.766 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1310.288250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.288250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.888250 (E_RNA) where: Base-Base interactions energy: -713.078 where: short stacking energy: -283.467 Base-Backbone interact. energy: -1.772 local terms energy: -347.038358 where: bonds (distance) C4'-P energy: -61.242 bonds (distance) P-C4' energy: -77.095 flat angles C4'-P-C4' energy: -72.334 flat angles P-C4'-P energy: -43.205 tors. eta vs tors. theta energy: -93.163 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1143.359508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.359508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.959508 (E_RNA) where: Base-Base interactions energy: -631.834 where: short stacking energy: -237.854 Base-Backbone interact. energy: -0.664 local terms energy: -307.461014 where: bonds (distance) C4'-P energy: -59.770 bonds (distance) P-C4' energy: -74.926 flat angles C4'-P-C4' energy: -59.841 flat angles P-C4'-P energy: -56.855 tors. eta vs tors. theta energy: -56.069 Dist. restrs. and SS energy: -203.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1885.600288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.600288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.000288 (E_RNA) where: Base-Base interactions energy: -1112.706 where: short stacking energy: -470.496 Base-Backbone interact. energy: -3.119 local terms energy: -496.174998 where: bonds (distance) C4'-P energy: -94.152 bonds (distance) P-C4' energy: -91.702 flat angles C4'-P-C4' energy: -103.660 flat angles P-C4'-P energy: -61.535 tors. eta vs tors. theta energy: -145.125 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1826.629515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.629515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.629515 (E_RNA) where: Base-Base interactions energy: -1033.102 where: short stacking energy: -447.644 Base-Backbone interact. energy: -0.525 local terms energy: -496.001809 where: bonds (distance) C4'-P energy: -95.220 bonds (distance) P-C4' energy: -85.570 flat angles C4'-P-C4' energy: -93.403 flat angles P-C4'-P energy: -75.326 tors. eta vs tors. theta energy: -146.482 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1794.182663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.182663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.782663 (E_RNA) where: Base-Base interactions energy: -1073.540 where: short stacking energy: -443.548 Base-Backbone interact. energy: -1.888 local terms energy: -461.354150 where: bonds (distance) C4'-P energy: -87.703 bonds (distance) P-C4' energy: -71.998 flat angles C4'-P-C4' energy: -100.230 flat angles P-C4'-P energy: -61.772 tors. eta vs tors. theta energy: -139.651 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1702.019702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.019702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.619702 (E_RNA) where: Base-Base interactions energy: -981.649 where: short stacking energy: -391.447 Base-Backbone interact. energy: 0.720 local terms energy: -427.691447 where: bonds (distance) C4'-P energy: -83.270 bonds (distance) P-C4' energy: -58.825 flat angles C4'-P-C4' energy: -103.013 flat angles P-C4'-P energy: -64.461 tors. eta vs tors. theta energy: -118.122 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1608.504160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.504160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.704160 (E_RNA) where: Base-Base interactions energy: -917.579 where: short stacking energy: -390.078 Base-Backbone interact. energy: 1.551 local terms energy: -420.675970 where: bonds (distance) C4'-P energy: -82.586 bonds (distance) P-C4' energy: -73.439 flat angles C4'-P-C4' energy: -93.144 flat angles P-C4'-P energy: -48.511 tors. eta vs tors. theta energy: -122.996 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1635.198225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.198225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.798225 (E_RNA) where: Base-Base interactions energy: -937.275 where: short stacking energy: -358.501 Base-Backbone interact. energy: 1.806 local terms energy: -415.329191 where: bonds (distance) C4'-P energy: -83.181 bonds (distance) P-C4' energy: -67.376 flat angles C4'-P-C4' energy: -87.057 flat angles P-C4'-P energy: -57.660 tors. eta vs tors. theta energy: -120.056 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1553.130870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.130870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.930870 (E_RNA) where: Base-Base interactions energy: -899.192 where: short stacking energy: -351.737 Base-Backbone interact. energy: -0.026 local terms energy: -385.712145 where: bonds (distance) C4'-P energy: -74.101 bonds (distance) P-C4' energy: -64.344 flat angles C4'-P-C4' energy: -89.228 flat angles P-C4'-P energy: -47.185 tors. eta vs tors. theta energy: -110.853 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1461.173567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.173567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.973567 (E_RNA) where: Base-Base interactions energy: -786.649 where: short stacking energy: -328.116 Base-Backbone interact. energy: -0.671 local terms energy: -387.654054 where: bonds (distance) C4'-P energy: -68.136 bonds (distance) P-C4' energy: -73.132 flat angles C4'-P-C4' energy: -93.883 flat angles P-C4'-P energy: -56.660 tors. eta vs tors. theta energy: -95.843 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1337.250179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.250179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.850179 (E_RNA) where: Base-Base interactions energy: -752.866 where: short stacking energy: -290.768 Base-Backbone interact. energy: 0.124 local terms energy: -345.108470 where: bonds (distance) C4'-P energy: -63.175 bonds (distance) P-C4' energy: -61.700 flat angles C4'-P-C4' energy: -83.522 flat angles P-C4'-P energy: -54.277 tors. eta vs tors. theta energy: -82.434 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1111.998323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.998323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.998323 (E_RNA) where: Base-Base interactions energy: -584.870 where: short stacking energy: -219.203 Base-Backbone interact. energy: 10.973 local terms energy: -304.100559 where: bonds (distance) C4'-P energy: -71.567 bonds (distance) P-C4' energy: -68.982 flat angles C4'-P-C4' energy: -63.705 flat angles P-C4'-P energy: -43.919 tors. eta vs tors. theta energy: -55.928 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1871.805114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.805114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.605114 (E_RNA) where: Base-Base interactions energy: -1066.653 where: short stacking energy: -442.032 Base-Backbone interact. energy: -2.989 local terms energy: -488.962677 where: bonds (distance) C4'-P energy: -91.141 bonds (distance) P-C4' energy: -76.365 flat angles C4'-P-C4' energy: -103.757 flat angles P-C4'-P energy: -66.727 tors. eta vs tors. theta energy: -150.972 Dist. restrs. and SS energy: -313.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1874.599161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.599161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.799161 (E_RNA) where: Base-Base interactions energy: -1063.843 where: short stacking energy: -460.410 Base-Backbone interact. energy: 1.339 local terms energy: -522.295031 where: bonds (distance) C4'-P energy: -93.705 bonds (distance) P-C4' energy: -98.808 flat angles C4'-P-C4' energy: -113.010 flat angles P-C4'-P energy: -70.645 tors. eta vs tors. theta energy: -146.127 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1773.701120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.701120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.301120 (E_RNA) where: Base-Base interactions energy: -1051.931 where: short stacking energy: -430.635 Base-Backbone interact. energy: -2.608 local terms energy: -461.761709 where: bonds (distance) C4'-P energy: -80.203 bonds (distance) P-C4' energy: -80.402 flat angles C4'-P-C4' energy: -99.679 flat angles P-C4'-P energy: -60.961 tors. eta vs tors. theta energy: -140.516 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1712.935166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.935166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.735166 (E_RNA) where: Base-Base interactions energy: -990.546 where: short stacking energy: -396.288 Base-Backbone interact. energy: -0.411 local terms energy: -426.778182 where: bonds (distance) C4'-P energy: -86.150 bonds (distance) P-C4' energy: -78.454 flat angles C4'-P-C4' energy: -90.746 flat angles P-C4'-P energy: -51.260 tors. eta vs tors. theta energy: -120.168 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1664.275700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.275700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.075700 (E_RNA) where: Base-Base interactions energy: -938.452 where: short stacking energy: -370.727 Base-Backbone interact. energy: 4.458 local terms energy: -444.082066 where: bonds (distance) C4'-P energy: -67.244 bonds (distance) P-C4' energy: -84.595 flat angles C4'-P-C4' energy: -99.624 flat angles P-C4'-P energy: -66.196 tors. eta vs tors. theta energy: -126.423 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1607.667153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.667153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.467153 (E_RNA) where: Base-Base interactions energy: -910.625 where: short stacking energy: -395.901 Base-Backbone interact. energy: 1.462 local terms energy: -421.304976 where: bonds (distance) C4'-P energy: -69.730 bonds (distance) P-C4' energy: -70.316 flat angles C4'-P-C4' energy: -100.687 flat angles P-C4'-P energy: -60.051 tors. eta vs tors. theta energy: -120.520 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1586.969021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.969021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.769021 (E_RNA) where: Base-Base interactions energy: -906.492 where: short stacking energy: -380.904 Base-Backbone interact. energy: 12.663 local terms energy: -424.939839 where: bonds (distance) C4'-P energy: -75.136 bonds (distance) P-C4' energy: -76.951 flat angles C4'-P-C4' energy: -98.665 flat angles P-C4'-P energy: -53.538 tors. eta vs tors. theta energy: -120.650 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1457.413740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.413740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.613740 (E_RNA) where: Base-Base interactions energy: -804.582 where: short stacking energy: -337.225 Base-Backbone interact. energy: 1.990 local terms energy: -374.021132 where: bonds (distance) C4'-P energy: -76.060 bonds (distance) P-C4' energy: -70.307 flat angles C4'-P-C4' energy: -91.200 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -109.622 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1371.291013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.291013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.891013 (E_RNA) where: Base-Base interactions energy: -773.708 where: short stacking energy: -286.255 Base-Backbone interact. energy: -0.669 local terms energy: -330.514762 where: bonds (distance) C4'-P energy: -67.676 bonds (distance) P-C4' energy: -63.275 flat angles C4'-P-C4' energy: -79.080 flat angles P-C4'-P energy: -50.024 tors. eta vs tors. theta energy: -70.459 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1087.326705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.326705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.326705 (E_RNA) where: Base-Base interactions energy: -584.217 where: short stacking energy: -218.417 Base-Backbone interact. energy: 1.862 local terms energy: -288.971812 where: bonds (distance) C4'-P energy: -56.481 bonds (distance) P-C4' energy: -70.283 flat angles C4'-P-C4' energy: -69.279 flat angles P-C4'-P energy: -54.820 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1879.521454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.521454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.921454 (E_RNA) where: Base-Base interactions energy: -1105.113 where: short stacking energy: -470.602 Base-Backbone interact. energy: -0.280 local terms energy: -482.528591 where: bonds (distance) C4'-P energy: -82.142 bonds (distance) P-C4' energy: -78.192 flat angles C4'-P-C4' energy: -96.740 flat angles P-C4'-P energy: -75.538 tors. eta vs tors. theta energy: -149.917 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1848.847427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.847427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.247427 (E_RNA) where: Base-Base interactions energy: -1045.218 where: short stacking energy: -448.933 Base-Backbone interact. energy: 0.728 local terms energy: -503.757720 where: bonds (distance) C4'-P energy: -92.514 bonds (distance) P-C4' energy: -87.128 flat angles C4'-P-C4' energy: -101.893 flat angles P-C4'-P energy: -73.801 tors. eta vs tors. theta energy: -148.421 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1779.781502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.781502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.181502 (E_RNA) where: Base-Base interactions energy: -1075.695 where: short stacking energy: -449.318 Base-Backbone interact. energy: 0.472 local terms energy: -466.958015 where: bonds (distance) C4'-P energy: -76.022 bonds (distance) P-C4' energy: -90.943 flat angles C4'-P-C4' energy: -94.956 flat angles P-C4'-P energy: -58.358 tors. eta vs tors. theta energy: -146.679 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1710.861236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.861236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.661236 (E_RNA) where: Base-Base interactions energy: -978.904 where: short stacking energy: -411.827 Base-Backbone interact. energy: 0.896 local terms energy: -437.653429 where: bonds (distance) C4'-P energy: -78.239 bonds (distance) P-C4' energy: -85.754 flat angles C4'-P-C4' energy: -95.663 flat angles P-C4'-P energy: -48.715 tors. eta vs tors. theta energy: -129.282 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1662.664707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.664707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.664707 (E_RNA) where: Base-Base interactions energy: -948.478 where: short stacking energy: -406.552 Base-Backbone interact. energy: -2.048 local terms energy: -424.138555 where: bonds (distance) C4'-P energy: -71.311 bonds (distance) P-C4' energy: -72.463 flat angles C4'-P-C4' energy: -90.845 flat angles P-C4'-P energy: -51.802 tors. eta vs tors. theta energy: -137.718 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1599.819177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.819177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.819177 (E_RNA) where: Base-Base interactions energy: -905.471 where: short stacking energy: -346.411 Base-Backbone interact. energy: -0.123 local terms energy: -424.225532 where: bonds (distance) C4'-P energy: -76.119 bonds (distance) P-C4' energy: -76.767 flat angles C4'-P-C4' energy: -88.555 flat angles P-C4'-P energy: -65.932 tors. eta vs tors. theta energy: -116.854 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1557.950895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.950895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.750895 (E_RNA) where: Base-Base interactions energy: -912.827 where: short stacking energy: -358.208 Base-Backbone interact. energy: -1.544 local terms energy: -384.379744 where: bonds (distance) C4'-P energy: -72.616 bonds (distance) P-C4' energy: -71.026 flat angles C4'-P-C4' energy: -89.304 flat angles P-C4'-P energy: -40.346 tors. eta vs tors. theta energy: -111.088 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1465.211098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.211098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.211098 (E_RNA) where: Base-Base interactions energy: -814.711 where: short stacking energy: -335.235 Base-Backbone interact. energy: 7.641 local terms energy: -379.141531 where: bonds (distance) C4'-P energy: -74.136 bonds (distance) P-C4' energy: -60.834 flat angles C4'-P-C4' energy: -85.548 flat angles P-C4'-P energy: -52.121 tors. eta vs tors. theta energy: -106.503 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1385.768715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.768715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.968715 (E_RNA) where: Base-Base interactions energy: -751.877 where: short stacking energy: -299.869 Base-Backbone interact. energy: -0.445 local terms energy: -370.646068 where: bonds (distance) C4'-P energy: -68.333 bonds (distance) P-C4' energy: -80.168 flat angles C4'-P-C4' energy: -80.858 flat angles P-C4'-P energy: -50.160 tors. eta vs tors. theta energy: -91.128 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1128.022807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.022807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.622807 (E_RNA) where: Base-Base interactions energy: -623.848 where: short stacking energy: -245.384 Base-Backbone interact. energy: -0.543 local terms energy: -273.232196 where: bonds (distance) C4'-P energy: -59.588 bonds (distance) P-C4' energy: -78.754 flat angles C4'-P-C4' energy: -49.929 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -58.974 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1886.892106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.892106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.892106 (E_RNA) where: Base-Base interactions energy: -1079.407 where: short stacking energy: -465.211 Base-Backbone interact. energy: 0.564 local terms energy: -502.048299 where: bonds (distance) C4'-P energy: -92.989 bonds (distance) P-C4' energy: -91.145 flat angles C4'-P-C4' energy: -102.694 flat angles P-C4'-P energy: -62.772 tors. eta vs tors. theta energy: -152.449 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1862.853033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.853033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.853033 (E_RNA) where: Base-Base interactions energy: -1073.136 where: short stacking energy: -443.741 Base-Backbone interact. energy: -0.882 local terms energy: -500.835475 where: bonds (distance) C4'-P energy: -84.069 bonds (distance) P-C4' energy: -84.266 flat angles C4'-P-C4' energy: -103.672 flat angles P-C4'-P energy: -81.375 tors. eta vs tors. theta energy: -147.455 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1720.460260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.460260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.460260 (E_RNA) where: Base-Base interactions energy: -982.689 where: short stacking energy: -385.782 Base-Backbone interact. energy: -4.664 local terms energy: -445.107711 where: bonds (distance) C4'-P energy: -80.216 bonds (distance) P-C4' energy: -79.503 flat angles C4'-P-C4' energy: -88.719 flat angles P-C4'-P energy: -69.509 tors. eta vs tors. theta energy: -127.160 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1754.232354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.232354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.632354 (E_RNA) where: Base-Base interactions energy: -1067.874 where: short stacking energy: -430.114 Base-Backbone interact. energy: -2.551 local terms energy: -437.207269 where: bonds (distance) C4'-P energy: -87.863 bonds (distance) P-C4' energy: -62.194 flat angles C4'-P-C4' energy: -89.560 flat angles P-C4'-P energy: -57.858 tors. eta vs tors. theta energy: -139.733 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1664.182066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.182066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.982066 (E_RNA) where: Base-Base interactions energy: -940.314 where: short stacking energy: -372.457 Base-Backbone interact. energy: 3.351 local terms energy: -450.018976 where: bonds (distance) C4'-P energy: -95.024 bonds (distance) P-C4' energy: -96.047 flat angles C4'-P-C4' energy: -90.362 flat angles P-C4'-P energy: -51.537 tors. eta vs tors. theta energy: -117.049 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1601.199549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.199549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.399549 (E_RNA) where: Base-Base interactions energy: -918.826 where: short stacking energy: -401.652 Base-Backbone interact. energy: 1.877 local terms energy: -412.450114 where: bonds (distance) C4'-P energy: -79.269 bonds (distance) P-C4' energy: -57.703 flat angles C4'-P-C4' energy: -93.679 flat angles P-C4'-P energy: -53.565 tors. eta vs tors. theta energy: -128.234 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1591.843051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.843051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.643051 (E_RNA) where: Base-Base interactions energy: -945.724 where: short stacking energy: -383.085 Base-Backbone interact. energy: 3.942 local terms energy: -390.861126 where: bonds (distance) C4'-P energy: -66.381 bonds (distance) P-C4' energy: -66.348 flat angles C4'-P-C4' energy: -87.968 flat angles P-C4'-P energy: -51.781 tors. eta vs tors. theta energy: -118.384 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1446.864165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.864165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.064165 (E_RNA) where: Base-Base interactions energy: -813.872 where: short stacking energy: -330.619 Base-Backbone interact. energy: -0.375 local terms energy: -351.816797 where: bonds (distance) C4'-P energy: -61.261 bonds (distance) P-C4' energy: -75.872 flat angles C4'-P-C4' energy: -72.943 flat angles P-C4'-P energy: -33.646 tors. eta vs tors. theta energy: -108.095 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1324.561932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.561932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.361932 (E_RNA) where: Base-Base interactions energy: -694.811 where: short stacking energy: -270.686 Base-Backbone interact. energy: -2.185 local terms energy: -359.365113 where: bonds (distance) C4'-P energy: -56.423 bonds (distance) P-C4' energy: -84.874 flat angles C4'-P-C4' energy: -80.887 flat angles P-C4'-P energy: -53.616 tors. eta vs tors. theta energy: -83.565 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1185.573806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.573806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.973806 (E_RNA) where: Base-Base interactions energy: -630.641 where: short stacking energy: -239.871 Base-Backbone interact. energy: 3.483 local terms energy: -338.816038 where: bonds (distance) C4'-P energy: -70.135 bonds (distance) P-C4' energy: -79.053 flat angles C4'-P-C4' energy: -81.025 flat angles P-C4'-P energy: -43.741 tors. eta vs tors. theta energy: -64.862 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1894.655474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.655474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.855474 (E_RNA) where: Base-Base interactions energy: -1088.747 where: short stacking energy: -466.440 Base-Backbone interact. energy: 0.629 local terms energy: -507.737867 where: bonds (distance) C4'-P energy: -89.103 bonds (distance) P-C4' energy: -82.714 flat angles C4'-P-C4' energy: -109.285 flat angles P-C4'-P energy: -71.556 tors. eta vs tors. theta energy: -155.079 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1854.999772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.999772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.799772 (E_RNA) where: Base-Base interactions energy: -1075.865 where: short stacking energy: -451.610 Base-Backbone interact. energy: -3.331 local terms energy: -480.603532 where: bonds (distance) C4'-P energy: -82.841 bonds (distance) P-C4' energy: -84.297 flat angles C4'-P-C4' energy: -103.916 flat angles P-C4'-P energy: -66.658 tors. eta vs tors. theta energy: -142.891 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1754.924331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.924331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.324331 (E_RNA) where: Base-Base interactions energy: -1041.678 where: short stacking energy: -439.593 Base-Backbone interact. energy: 4.190 local terms energy: -434.836294 where: bonds (distance) C4'-P energy: -69.319 bonds (distance) P-C4' energy: -65.745 flat angles C4'-P-C4' energy: -99.628 flat angles P-C4'-P energy: -61.981 tors. eta vs tors. theta energy: -138.162 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1722.590100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.590100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.590100 (E_RNA) where: Base-Base interactions energy: -1010.585 where: short stacking energy: -416.572 Base-Backbone interact. energy: -1.630 local terms energy: -449.375192 where: bonds (distance) C4'-P energy: -85.229 bonds (distance) P-C4' energy: -61.914 flat angles C4'-P-C4' energy: -100.979 flat angles P-C4'-P energy: -65.703 tors. eta vs tors. theta energy: -135.550 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1697.818701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.818701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.618701 (E_RNA) where: Base-Base interactions energy: -965.295 where: short stacking energy: -396.668 Base-Backbone interact. energy: -1.885 local terms energy: -444.438503 where: bonds (distance) C4'-P energy: -78.540 bonds (distance) P-C4' energy: -84.037 flat angles C4'-P-C4' energy: -96.973 flat angles P-C4'-P energy: -58.063 tors. eta vs tors. theta energy: -126.825 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1597.802631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.802631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.602631 (E_RNA) where: Base-Base interactions energy: -924.664 where: short stacking energy: -366.779 Base-Backbone interact. energy: -1.061 local terms energy: -403.878175 where: bonds (distance) C4'-P energy: -63.467 bonds (distance) P-C4' energy: -73.388 flat angles C4'-P-C4' energy: -97.331 flat angles P-C4'-P energy: -54.160 tors. eta vs tors. theta energy: -115.531 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1599.865999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.865999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.065999 (E_RNA) where: Base-Base interactions energy: -927.952 where: short stacking energy: -366.586 Base-Backbone interact. energy: -2.331 local terms energy: -397.783543 where: bonds (distance) C4'-P energy: -57.926 bonds (distance) P-C4' energy: -74.975 flat angles C4'-P-C4' energy: -94.075 flat angles P-C4'-P energy: -53.440 tors. eta vs tors. theta energy: -117.368 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1499.134088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.134088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.534088 (E_RNA) where: Base-Base interactions energy: -823.466 where: short stacking energy: -332.520 Base-Backbone interact. energy: -1.807 local terms energy: -391.261153 where: bonds (distance) C4'-P energy: -70.555 bonds (distance) P-C4' energy: -77.844 flat angles C4'-P-C4' energy: -86.737 flat angles P-C4'-P energy: -45.002 tors. eta vs tors. theta energy: -111.123 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1330.200724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.200724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.200724 (E_RNA) where: Base-Base interactions energy: -751.074 where: short stacking energy: -294.913 Base-Backbone interact. energy: 1.756 local terms energy: -355.882267 where: bonds (distance) C4'-P energy: -56.400 bonds (distance) P-C4' energy: -79.839 flat angles C4'-P-C4' energy: -85.398 flat angles P-C4'-P energy: -46.475 tors. eta vs tors. theta energy: -87.770 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1150.926016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.926016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.526016 (E_RNA) where: Base-Base interactions energy: -615.127 where: short stacking energy: -228.688 Base-Backbone interact. energy: -3.019 local terms energy: -320.380644 where: bonds (distance) C4'-P energy: -70.047 bonds (distance) P-C4' energy: -71.635 flat angles C4'-P-C4' energy: -85.547 flat angles P-C4'-P energy: -37.639 tors. eta vs tors. theta energy: -55.512 Dist. restrs. and SS energy: -212.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1895.641351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.641351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.841351 (E_RNA) where: Base-Base interactions energy: -1093.809 where: short stacking energy: -471.750 Base-Backbone interact. energy: -0.187 local terms energy: -502.845089 where: bonds (distance) C4'-P energy: -88.991 bonds (distance) P-C4' energy: -87.864 flat angles C4'-P-C4' energy: -109.172 flat angles P-C4'-P energy: -69.083 tors. eta vs tors. theta energy: -147.735 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1854.738875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.738875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.138875 (E_RNA) where: Base-Base interactions energy: -1078.733 where: short stacking energy: -463.949 Base-Backbone interact. energy: -0.768 local terms energy: -474.638817 where: bonds (distance) C4'-P energy: -77.493 bonds (distance) P-C4' energy: -88.465 flat angles C4'-P-C4' energy: -95.484 flat angles P-C4'-P energy: -72.621 tors. eta vs tors. theta energy: -140.576 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1772.968227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.968227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.768227 (E_RNA) where: Base-Base interactions energy: -1014.637 where: short stacking energy: -409.290 Base-Backbone interact. energy: -3.589 local terms energy: -459.542411 where: bonds (distance) C4'-P energy: -75.883 bonds (distance) P-C4' energy: -81.372 flat angles C4'-P-C4' energy: -97.307 flat angles P-C4'-P energy: -65.204 tors. eta vs tors. theta energy: -139.776 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1752.548791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.548791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.348791 (E_RNA) where: Base-Base interactions energy: -1050.931 where: short stacking energy: -430.839 Base-Backbone interact. energy: 4.032 local terms energy: -455.449806 where: bonds (distance) C4'-P energy: -78.784 bonds (distance) P-C4' energy: -76.703 flat angles C4'-P-C4' energy: -89.609 flat angles P-C4'-P energy: -69.378 tors. eta vs tors. theta energy: -140.977 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1643.662475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.662475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.062475 (E_RNA) where: Base-Base interactions energy: -925.674 where: short stacking energy: -383.901 Base-Backbone interact. energy: 4.209 local terms energy: -448.597863 where: bonds (distance) C4'-P energy: -81.186 bonds (distance) P-C4' energy: -84.408 flat angles C4'-P-C4' energy: -94.518 flat angles P-C4'-P energy: -60.091 tors. eta vs tors. theta energy: -128.394 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1592.789073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.789073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.189073 (E_RNA) where: Base-Base interactions energy: -890.700 where: short stacking energy: -375.268 Base-Backbone interact. energy: 4.537 local terms energy: -424.025958 where: bonds (distance) C4'-P energy: -76.408 bonds (distance) P-C4' energy: -76.693 flat angles C4'-P-C4' energy: -86.311 flat angles P-C4'-P energy: -64.529 tors. eta vs tors. theta energy: -120.084 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1614.074479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.074479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.874479 (E_RNA) where: Base-Base interactions energy: -924.151 where: short stacking energy: -378.367 Base-Backbone interact. energy: -1.335 local terms energy: -393.387884 where: bonds (distance) C4'-P energy: -73.008 bonds (distance) P-C4' energy: -64.175 flat angles C4'-P-C4' energy: -82.757 flat angles P-C4'-P energy: -56.959 tors. eta vs tors. theta energy: -116.489 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1493.260704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.260704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.660704 (E_RNA) where: Base-Base interactions energy: -849.204 where: short stacking energy: -337.161 Base-Backbone interact. energy: -1.184 local terms energy: -378.272685 where: bonds (distance) C4'-P energy: -66.456 bonds (distance) P-C4' energy: -70.318 flat angles C4'-P-C4' energy: -89.381 flat angles P-C4'-P energy: -50.797 tors. eta vs tors. theta energy: -101.321 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1369.668617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.668617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.068617 (E_RNA) where: Base-Base interactions energy: -769.673 where: short stacking energy: -291.574 Base-Backbone interact. energy: -0.357 local terms energy: -335.038524 where: bonds (distance) C4'-P energy: -60.286 bonds (distance) P-C4' energy: -69.284 flat angles C4'-P-C4' energy: -79.193 flat angles P-C4'-P energy: -37.603 tors. eta vs tors. theta energy: -88.673 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1142.162540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.162540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.762540 (E_RNA) where: Base-Base interactions energy: -619.321 where: short stacking energy: -238.014 Base-Backbone interact. energy: -2.061 local terms energy: -308.380692 where: bonds (distance) C4'-P energy: -66.061 bonds (distance) P-C4' energy: -63.913 flat angles C4'-P-C4' energy: -83.727 flat angles P-C4'-P energy: -40.685 tors. eta vs tors. theta energy: -53.996 Dist. restrs. and SS energy: -212.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1912.578216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.578216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.778216 (E_RNA) where: Base-Base interactions energy: -1101.072 where: short stacking energy: -486.388 Base-Backbone interact. energy: -0.580 local terms energy: -512.125882 where: bonds (distance) C4'-P energy: -85.961 bonds (distance) P-C4' energy: -94.616 flat angles C4'-P-C4' energy: -113.711 flat angles P-C4'-P energy: -65.675 tors. eta vs tors. theta energy: -152.162 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1848.500765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.500765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.100765 (E_RNA) where: Base-Base interactions energy: -1054.214 where: short stacking energy: -447.418 Base-Backbone interact. energy: -1.284 local terms energy: -490.603432 where: bonds (distance) C4'-P energy: -91.431 bonds (distance) P-C4' energy: -89.038 flat angles C4'-P-C4' energy: -101.364 flat angles P-C4'-P energy: -66.939 tors. eta vs tors. theta energy: -141.831 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1775.283159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.283159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.883159 (E_RNA) where: Base-Base interactions energy: -1041.170 where: short stacking energy: -426.679 Base-Backbone interact. energy: -0.077 local terms energy: -449.635818 where: bonds (distance) C4'-P energy: -80.470 bonds (distance) P-C4' energy: -82.220 flat angles C4'-P-C4' energy: -95.341 flat angles P-C4'-P energy: -57.094 tors. eta vs tors. theta energy: -134.511 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1755.238773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.238773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.638773 (E_RNA) where: Base-Base interactions energy: -1041.421 where: short stacking energy: -438.844 Base-Backbone interact. energy: -1.637 local terms energy: -465.581195 where: bonds (distance) C4'-P energy: -82.776 bonds (distance) P-C4' energy: -74.095 flat angles C4'-P-C4' energy: -98.524 flat angles P-C4'-P energy: -64.952 tors. eta vs tors. theta energy: -145.234 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1650.175969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.175969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.975969 (E_RNA) where: Base-Base interactions energy: -955.074 where: short stacking energy: -413.350 Base-Backbone interact. energy: 0.363 local terms energy: -418.264399 where: bonds (distance) C4'-P energy: -74.628 bonds (distance) P-C4' energy: -73.406 flat angles C4'-P-C4' energy: -84.127 flat angles P-C4'-P energy: -65.837 tors. eta vs tors. theta energy: -120.267 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1656.852917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.852917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.852917 (E_RNA) where: Base-Base interactions energy: -945.881 where: short stacking energy: -399.330 Base-Backbone interact. energy: -3.070 local terms energy: -410.901761 where: bonds (distance) C4'-P energy: -66.464 bonds (distance) P-C4' energy: -80.031 flat angles C4'-P-C4' energy: -84.111 flat angles P-C4'-P energy: -53.038 tors. eta vs tors. theta energy: -127.258 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1574.398820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.398820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.798820 (E_RNA) where: Base-Base interactions energy: -903.989 where: short stacking energy: -354.669 Base-Backbone interact. energy: 0.382 local terms energy: -415.191041 where: bonds (distance) C4'-P energy: -82.807 bonds (distance) P-C4' energy: -66.075 flat angles C4'-P-C4' energy: -95.989 flat angles P-C4'-P energy: -59.971 tors. eta vs tors. theta energy: -110.350 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1525.355608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.355608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.155608 (E_RNA) where: Base-Base interactions energy: -857.892 where: short stacking energy: -335.579 Base-Backbone interact. energy: -0.999 local terms energy: -380.264234 where: bonds (distance) C4'-P energy: -63.925 bonds (distance) P-C4' energy: -75.602 flat angles C4'-P-C4' energy: -78.479 flat angles P-C4'-P energy: -40.158 tors. eta vs tors. theta energy: -122.101 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1372.501096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.501096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.701096 (E_RNA) where: Base-Base interactions energy: -770.971 where: short stacking energy: -307.199 Base-Backbone interact. energy: -1.089 local terms energy: -346.640985 where: bonds (distance) C4'-P energy: -61.263 bonds (distance) P-C4' energy: -79.350 flat angles C4'-P-C4' energy: -66.365 flat angles P-C4'-P energy: -52.566 tors. eta vs tors. theta energy: -87.097 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1141.417100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.417100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.817100 (E_RNA) where: Base-Base interactions energy: -588.669 where: short stacking energy: -215.757 Base-Backbone interact. energy: -0.749 local terms energy: -323.399044 where: bonds (distance) C4'-P energy: -71.077 bonds (distance) P-C4' energy: -75.345 flat angles C4'-P-C4' energy: -70.380 flat angles P-C4'-P energy: -52.731 tors. eta vs tors. theta energy: -53.866 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1880.887001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.887001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.887001 (E_RNA) where: Base-Base interactions energy: -1081.667 where: short stacking energy: -456.405 Base-Backbone interact. energy: -0.337 local terms energy: -510.883209 where: bonds (distance) C4'-P energy: -93.252 bonds (distance) P-C4' energy: -95.925 flat angles C4'-P-C4' energy: -105.808 flat angles P-C4'-P energy: -62.920 tors. eta vs tors. theta energy: -152.978 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1858.364676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.364676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.764676 (E_RNA) where: Base-Base interactions energy: -1093.180 where: short stacking energy: -450.119 Base-Backbone interact. energy: -1.094 local terms energy: -472.490537 where: bonds (distance) C4'-P energy: -84.389 bonds (distance) P-C4' energy: -79.334 flat angles C4'-P-C4' energy: -98.126 flat angles P-C4'-P energy: -69.386 tors. eta vs tors. theta energy: -141.255 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1808.520267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.520267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.720267 (E_RNA) where: Base-Base interactions energy: -1076.224 where: short stacking energy: -452.125 Base-Backbone interact. energy: 2.623 local terms energy: -481.119719 where: bonds (distance) C4'-P energy: -73.873 bonds (distance) P-C4' energy: -93.189 flat angles C4'-P-C4' energy: -102.047 flat angles P-C4'-P energy: -66.956 tors. eta vs tors. theta energy: -145.054 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1750.420611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.420611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.020611 (E_RNA) where: Base-Base interactions energy: -1021.988 where: short stacking energy: -430.386 Base-Backbone interact. energy: -1.312 local terms energy: -451.720658 where: bonds (distance) C4'-P energy: -88.279 bonds (distance) P-C4' energy: -76.784 flat angles C4'-P-C4' energy: -98.150 flat angles P-C4'-P energy: -56.296 tors. eta vs tors. theta energy: -132.211 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1730.619108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.619108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.619108 (E_RNA) where: Base-Base interactions energy: -986.215 where: short stacking energy: -400.389 Base-Backbone interact. energy: -1.979 local terms energy: -445.424571 where: bonds (distance) C4'-P energy: -69.354 bonds (distance) P-C4' energy: -80.389 flat angles C4'-P-C4' energy: -90.449 flat angles P-C4'-P energy: -70.452 tors. eta vs tors. theta energy: -134.781 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1563.075769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.075769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.075769 (E_RNA) where: Base-Base interactions energy: -886.259 where: short stacking energy: -373.192 Base-Backbone interact. energy: -0.878 local terms energy: -405.939389 where: bonds (distance) C4'-P energy: -79.568 bonds (distance) P-C4' energy: -83.132 flat angles C4'-P-C4' energy: -73.663 flat angles P-C4'-P energy: -53.027 tors. eta vs tors. theta energy: -116.550 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1575.192001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.192001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.792001 (E_RNA) where: Base-Base interactions energy: -897.501 where: short stacking energy: -351.230 Base-Backbone interact. energy: 0.802 local terms energy: -412.093063 where: bonds (distance) C4'-P energy: -71.374 bonds (distance) P-C4' energy: -81.873 flat angles C4'-P-C4' energy: -85.744 flat angles P-C4'-P energy: -56.571 tors. eta vs tors. theta energy: -116.532 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1440.847809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.847809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.647809 (E_RNA) where: Base-Base interactions energy: -793.261 where: short stacking energy: -335.524 Base-Backbone interact. energy: 4.998 local terms energy: -375.385305 where: bonds (distance) C4'-P energy: -79.313 bonds (distance) P-C4' energy: -61.395 flat angles C4'-P-C4' energy: -75.599 flat angles P-C4'-P energy: -48.979 tors. eta vs tors. theta energy: -110.099 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1316.108551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.108551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.108551 (E_RNA) where: Base-Base interactions energy: -747.647 where: short stacking energy: -280.345 Base-Backbone interact. energy: 7.684 local terms energy: -333.145719 where: bonds (distance) C4'-P energy: -73.046 bonds (distance) P-C4' energy: -71.254 flat angles C4'-P-C4' energy: -71.961 flat angles P-C4'-P energy: -47.110 tors. eta vs tors. theta energy: -69.774 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1284.497017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.497017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.897017 (E_RNA) where: Base-Base interactions energy: -716.565 where: short stacking energy: -279.377 Base-Backbone interact. energy: -0.997 local terms energy: -329.335164 where: bonds (distance) C4'-P energy: -53.886 bonds (distance) P-C4' energy: -67.383 flat angles C4'-P-C4' energy: -74.905 flat angles P-C4'-P energy: -49.047 tors. eta vs tors. theta energy: -84.115 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1894.969924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.969924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.969924 (E_RNA) where: Base-Base interactions energy: -1065.828 where: short stacking energy: -460.104 Base-Backbone interact. energy: 0.954 local terms energy: -533.096015 where: bonds (distance) C4'-P energy: -95.312 bonds (distance) P-C4' energy: -96.839 flat angles C4'-P-C4' energy: -113.661 flat angles P-C4'-P energy: -74.950 tors. eta vs tors. theta energy: -152.334 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1851.931627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.931627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.131627 (E_RNA) where: Base-Base interactions energy: -1076.225 where: short stacking energy: -444.435 Base-Backbone interact. energy: -1.402 local terms energy: -484.504395 where: bonds (distance) C4'-P energy: -89.057 bonds (distance) P-C4' energy: -77.702 flat angles C4'-P-C4' energy: -91.792 flat angles P-C4'-P energy: -77.189 tors. eta vs tors. theta energy: -148.765 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1787.502941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.502941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.302941 (E_RNA) where: Base-Base interactions energy: -1023.688 where: short stacking energy: -424.722 Base-Backbone interact. energy: 3.590 local terms energy: -499.204967 where: bonds (distance) C4'-P energy: -88.959 bonds (distance) P-C4' energy: -97.411 flat angles C4'-P-C4' energy: -100.099 flat angles P-C4'-P energy: -67.171 tors. eta vs tors. theta energy: -145.565 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1764.206683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.206683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.006683 (E_RNA) where: Base-Base interactions energy: -1012.923 where: short stacking energy: -402.187 Base-Backbone interact. energy: -3.065 local terms energy: -462.018751 where: bonds (distance) C4'-P energy: -81.761 bonds (distance) P-C4' energy: -84.536 flat angles C4'-P-C4' energy: -101.139 flat angles P-C4'-P energy: -63.416 tors. eta vs tors. theta energy: -131.167 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1693.515001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.515001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.315001 (E_RNA) where: Base-Base interactions energy: -955.887 where: short stacking energy: -406.430 Base-Backbone interact. energy: -2.076 local terms energy: -440.352471 where: bonds (distance) C4'-P energy: -70.390 bonds (distance) P-C4' energy: -77.697 flat angles C4'-P-C4' energy: -91.071 flat angles P-C4'-P energy: -64.514 tors. eta vs tors. theta energy: -136.681 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1669.579420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.579420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.579420 (E_RNA) where: Base-Base interactions energy: -991.574 where: short stacking energy: -414.717 Base-Backbone interact. energy: 3.350 local terms energy: -420.354992 where: bonds (distance) C4'-P energy: -72.743 bonds (distance) P-C4' energy: -74.824 flat angles C4'-P-C4' energy: -88.357 flat angles P-C4'-P energy: -47.392 tors. eta vs tors. theta energy: -137.038 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1555.274339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.274339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.674339 (E_RNA) where: Base-Base interactions energy: -879.950 where: short stacking energy: -355.218 Base-Backbone interact. energy: 1.830 local terms energy: -412.554594 where: bonds (distance) C4'-P energy: -81.709 bonds (distance) P-C4' energy: -66.954 flat angles C4'-P-C4' energy: -76.447 flat angles P-C4'-P energy: -61.811 tors. eta vs tors. theta energy: -125.633 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1451.215226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.215226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.615226 (E_RNA) where: Base-Base interactions energy: -792.880 where: short stacking energy: -311.808 Base-Backbone interact. energy: -3.031 local terms energy: -381.704219 where: bonds (distance) C4'-P energy: -70.060 bonds (distance) P-C4' energy: -85.760 flat angles C4'-P-C4' energy: -88.867 flat angles P-C4'-P energy: -51.901 tors. eta vs tors. theta energy: -85.117 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1324.516304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.516304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.916304 (E_RNA) where: Base-Base interactions energy: -729.158 where: short stacking energy: -295.099 Base-Backbone interact. energy: 3.949 local terms energy: -352.707104 where: bonds (distance) C4'-P energy: -56.379 bonds (distance) P-C4' energy: -74.720 flat angles C4'-P-C4' energy: -73.755 flat angles P-C4'-P energy: -55.306 tors. eta vs tors. theta energy: -92.548 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1255.424594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.424594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.424594 (E_RNA) where: Base-Base interactions energy: -696.422 where: short stacking energy: -272.571 Base-Backbone interact. energy: 6.102 local terms energy: -331.105138 where: bonds (distance) C4'-P energy: -57.737 bonds (distance) P-C4' energy: -76.153 flat angles C4'-P-C4' energy: -86.913 flat angles P-C4'-P energy: -41.253 tors. eta vs tors. theta energy: -69.049 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1913.929925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.929925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.929925 (E_RNA) where: Base-Base interactions energy: -1083.920 where: short stacking energy: -472.765 Base-Backbone interact. energy: -0.607 local terms energy: -523.402689 where: bonds (distance) C4'-P energy: -97.323 bonds (distance) P-C4' energy: -83.640 flat angles C4'-P-C4' energy: -115.663 flat angles P-C4'-P energy: -72.406 tors. eta vs tors. theta energy: -154.371 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1861.461173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.461173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.461173 (E_RNA) where: Base-Base interactions energy: -1066.630 where: short stacking energy: -444.198 Base-Backbone interact. energy: -1.598 local terms energy: -496.233339 where: bonds (distance) C4'-P energy: -94.754 bonds (distance) P-C4' energy: -90.174 flat angles C4'-P-C4' energy: -97.738 flat angles P-C4'-P energy: -68.014 tors. eta vs tors. theta energy: -145.554 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1767.998958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.998958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.798958 (E_RNA) where: Base-Base interactions energy: -1032.187 where: short stacking energy: -423.494 Base-Backbone interact. energy: 4.362 local terms energy: -471.973707 where: bonds (distance) C4'-P energy: -84.652 bonds (distance) P-C4' energy: -76.299 flat angles C4'-P-C4' energy: -96.667 flat angles P-C4'-P energy: -71.344 tors. eta vs tors. theta energy: -143.012 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1743.877110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.877110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.077110 (E_RNA) where: Base-Base interactions energy: -987.463 where: short stacking energy: -403.774 Base-Backbone interact. energy: -3.686 local terms energy: -462.928143 where: bonds (distance) C4'-P energy: -84.298 bonds (distance) P-C4' energy: -85.875 flat angles C4'-P-C4' energy: -88.692 flat angles P-C4'-P energy: -65.352 tors. eta vs tors. theta energy: -138.710 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1702.991691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.991691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.591691 (E_RNA) where: Base-Base interactions energy: -971.220 where: short stacking energy: -401.031 Base-Backbone interact. energy: 2.826 local terms energy: -441.197863 where: bonds (distance) C4'-P energy: -84.952 bonds (distance) P-C4' energy: -71.743 flat angles C4'-P-C4' energy: -94.805 flat angles P-C4'-P energy: -53.939 tors. eta vs tors. theta energy: -135.759 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1639.901284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.901284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.101284 (E_RNA) where: Base-Base interactions energy: -907.597 where: short stacking energy: -385.392 Base-Backbone interact. energy: -3.332 local terms energy: -439.172633 where: bonds (distance) C4'-P energy: -80.098 bonds (distance) P-C4' energy: -76.484 flat angles C4'-P-C4' energy: -86.956 flat angles P-C4'-P energy: -69.294 tors. eta vs tors. theta energy: -126.341 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1582.095032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.095032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.895032 (E_RNA) where: Base-Base interactions energy: -902.018 where: short stacking energy: -373.017 Base-Backbone interact. energy: -1.094 local terms energy: -410.783635 where: bonds (distance) C4'-P energy: -77.064 bonds (distance) P-C4' energy: -80.675 flat angles C4'-P-C4' energy: -84.487 flat angles P-C4'-P energy: -49.853 tors. eta vs tors. theta energy: -118.705 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1459.524465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.524465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.324465 (E_RNA) where: Base-Base interactions energy: -801.258 where: short stacking energy: -311.953 Base-Backbone interact. energy: -1.018 local terms energy: -380.048750 where: bonds (distance) C4'-P energy: -67.362 bonds (distance) P-C4' energy: -86.031 flat angles C4'-P-C4' energy: -79.119 flat angles P-C4'-P energy: -48.526 tors. eta vs tors. theta energy: -99.010 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1354.670253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.670253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.470253 (E_RNA) where: Base-Base interactions energy: -729.941 where: short stacking energy: -279.808 Base-Backbone interact. energy: -2.613 local terms energy: -353.915772 where: bonds (distance) C4'-P energy: -69.337 bonds (distance) P-C4' energy: -68.149 flat angles C4'-P-C4' energy: -69.805 flat angles P-C4'-P energy: -59.645 tors. eta vs tors. theta energy: -86.981 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1198.402642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.402642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.002642 (E_RNA) where: Base-Base interactions energy: -641.848 where: short stacking energy: -273.823 Base-Backbone interact. energy: -1.457 local terms energy: -333.697649 where: bonds (distance) C4'-P energy: -70.079 bonds (distance) P-C4' energy: -79.267 flat angles C4'-P-C4' energy: -61.929 flat angles P-C4'-P energy: -42.651 tors. eta vs tors. theta energy: -79.771 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1907.112898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.112898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.312898 (E_RNA) where: Base-Base interactions energy: -1104.361 where: short stacking energy: -482.231 Base-Backbone interact. energy: -0.666 local terms energy: -503.285554 where: bonds (distance) C4'-P energy: -91.456 bonds (distance) P-C4' energy: -77.690 flat angles C4'-P-C4' energy: -108.748 flat angles P-C4'-P energy: -72.892 tors. eta vs tors. theta energy: -152.501 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1837.969309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.969309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.769309 (E_RNA) where: Base-Base interactions energy: -1056.560 where: short stacking energy: -446.741 Base-Backbone interact. energy: -1.506 local terms energy: -484.703349 where: bonds (distance) C4'-P energy: -87.809 bonds (distance) P-C4' energy: -87.051 flat angles C4'-P-C4' energy: -98.980 flat angles P-C4'-P energy: -61.857 tors. eta vs tors. theta energy: -149.007 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1770.871795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.871795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.071795 (E_RNA) where: Base-Base interactions energy: -1041.991 where: short stacking energy: -428.052 Base-Backbone interact. energy: -1.114 local terms energy: -473.966847 where: bonds (distance) C4'-P energy: -84.089 bonds (distance) P-C4' energy: -91.338 flat angles C4'-P-C4' energy: -90.804 flat angles P-C4'-P energy: -64.981 tors. eta vs tors. theta energy: -142.755 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1756.096152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.096152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.696152 (E_RNA) where: Base-Base interactions energy: -978.708 where: short stacking energy: -417.291 Base-Backbone interact. energy: -0.437 local terms energy: -474.551142 where: bonds (distance) C4'-P energy: -92.790 bonds (distance) P-C4' energy: -83.630 flat angles C4'-P-C4' energy: -107.549 flat angles P-C4'-P energy: -51.527 tors. eta vs tors. theta energy: -139.055 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1746.625966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.625966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.225966 (E_RNA) where: Base-Base interactions energy: -1023.622 where: short stacking energy: -421.814 Base-Backbone interact. energy: -2.476 local terms energy: -436.128309 where: bonds (distance) C4'-P energy: -78.832 bonds (distance) P-C4' energy: -74.118 flat angles C4'-P-C4' energy: -89.804 flat angles P-C4'-P energy: -64.177 tors. eta vs tors. theta energy: -129.198 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1622.279980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.279980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.279980 (E_RNA) where: Base-Base interactions energy: -948.916 where: short stacking energy: -390.115 Base-Backbone interact. energy: -1.240 local terms energy: -393.124360 where: bonds (distance) C4'-P energy: -63.187 bonds (distance) P-C4' energy: -69.743 flat angles C4'-P-C4' energy: -87.172 flat angles P-C4'-P energy: -50.762 tors. eta vs tors. theta energy: -122.260 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1524.428318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.428318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.828318 (E_RNA) where: Base-Base interactions energy: -849.789 where: short stacking energy: -324.573 Base-Backbone interact. energy: -3.924 local terms energy: -397.115759 where: bonds (distance) C4'-P energy: -68.379 bonds (distance) P-C4' energy: -65.660 flat angles C4'-P-C4' energy: -105.213 flat angles P-C4'-P energy: -54.011 tors. eta vs tors. theta energy: -103.853 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1504.075904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.075904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.875904 (E_RNA) where: Base-Base interactions energy: -850.201 where: short stacking energy: -362.255 Base-Backbone interact. energy: 3.517 local terms energy: -380.191805 where: bonds (distance) C4'-P energy: -66.247 bonds (distance) P-C4' energy: -62.640 flat angles C4'-P-C4' energy: -90.932 flat angles P-C4'-P energy: -43.354 tors. eta vs tors. theta energy: -117.019 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1286.137530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.137530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.137530 (E_RNA) where: Base-Base interactions energy: -704.322 where: short stacking energy: -257.617 Base-Backbone interact. energy: 0.403 local terms energy: -330.218559 where: bonds (distance) C4'-P energy: -57.866 bonds (distance) P-C4' energy: -80.991 flat angles C4'-P-C4' energy: -83.296 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -70.867 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1163.541782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.541782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.741782 (E_RNA) where: Base-Base interactions energy: -630.805 where: short stacking energy: -244.680 Base-Backbone interact. energy: 0.860 local terms energy: -324.796658 where: bonds (distance) C4'-P energy: -63.615 bonds (distance) P-C4' energy: -80.993 flat angles C4'-P-C4' energy: -67.925 flat angles P-C4'-P energy: -45.126 tors. eta vs tors. theta energy: -67.137 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1890.510887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.510887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.310887 (E_RNA) where: Base-Base interactions energy: -1054.198 where: short stacking energy: -444.898 Base-Backbone interact. energy: -1.189 local terms energy: -521.924135 where: bonds (distance) C4'-P energy: -92.786 bonds (distance) P-C4' energy: -94.557 flat angles C4'-P-C4' energy: -105.515 flat angles P-C4'-P energy: -77.825 tors. eta vs tors. theta energy: -151.242 Dist. restrs. and SS energy: -313.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1830.762085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.762085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.162085 (E_RNA) where: Base-Base interactions energy: -1065.140 where: short stacking energy: -431.973 Base-Backbone interact. energy: -1.221 local terms energy: -481.800636 where: bonds (distance) C4'-P energy: -91.933 bonds (distance) P-C4' energy: -79.414 flat angles C4'-P-C4' energy: -95.646 flat angles P-C4'-P energy: -74.222 tors. eta vs tors. theta energy: -140.586 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1766.409461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.409461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.009461 (E_RNA) where: Base-Base interactions energy: -1045.784 where: short stacking energy: -435.480 Base-Backbone interact. energy: 2.322 local terms energy: -456.547567 where: bonds (distance) C4'-P energy: -80.521 bonds (distance) P-C4' energy: -78.686 flat angles C4'-P-C4' energy: -98.871 flat angles P-C4'-P energy: -63.090 tors. eta vs tors. theta energy: -135.379 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1772.877917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.877917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.277917 (E_RNA) where: Base-Base interactions energy: -992.253 where: short stacking energy: -429.689 Base-Backbone interact. energy: 0.617 local terms energy: -489.642032 where: bonds (distance) C4'-P energy: -91.379 bonds (distance) P-C4' energy: -92.391 flat angles C4'-P-C4' energy: -103.170 flat angles P-C4'-P energy: -60.485 tors. eta vs tors. theta energy: -142.217 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1663.530297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.530297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.330297 (E_RNA) where: Base-Base interactions energy: -948.070 where: short stacking energy: -407.355 Base-Backbone interact. energy: 0.696 local terms energy: -438.957132 where: bonds (distance) C4'-P energy: -86.744 bonds (distance) P-C4' energy: -78.237 flat angles C4'-P-C4' energy: -90.618 flat angles P-C4'-P energy: -51.776 tors. eta vs tors. theta energy: -131.583 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1628.989708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.989708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.989708 (E_RNA) where: Base-Base interactions energy: -933.336 where: short stacking energy: -389.494 Base-Backbone interact. energy: 2.867 local terms energy: -419.520631 where: bonds (distance) C4'-P energy: -71.142 bonds (distance) P-C4' energy: -61.723 flat angles C4'-P-C4' energy: -95.253 flat angles P-C4'-P energy: -61.784 tors. eta vs tors. theta energy: -129.618 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1521.070002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.070002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.070002 (E_RNA) where: Base-Base interactions energy: -856.376 where: short stacking energy: -354.015 Base-Backbone interact. energy: -1.798 local terms energy: -383.896455 where: bonds (distance) C4'-P energy: -72.762 bonds (distance) P-C4' energy: -57.194 flat angles C4'-P-C4' energy: -86.976 flat angles P-C4'-P energy: -54.169 tors. eta vs tors. theta energy: -112.795 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1506.393483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.393483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.193483 (E_RNA) where: Base-Base interactions energy: -847.971 where: short stacking energy: -325.357 Base-Backbone interact. energy: 0.446 local terms energy: -381.667756 where: bonds (distance) C4'-P energy: -64.201 bonds (distance) P-C4' energy: -83.499 flat angles C4'-P-C4' energy: -79.639 flat angles P-C4'-P energy: -49.832 tors. eta vs tors. theta energy: -104.497 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1322.420432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.420432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.820432 (E_RNA) where: Base-Base interactions energy: -704.521 where: short stacking energy: -295.442 Base-Backbone interact. energy: 0.802 local terms energy: -363.101721 where: bonds (distance) C4'-P energy: -66.115 bonds (distance) P-C4' energy: -72.244 flat angles C4'-P-C4' energy: -83.159 flat angles P-C4'-P energy: -58.010 tors. eta vs tors. theta energy: -83.575 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1113.031619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.031619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.631619 (E_RNA) where: Base-Base interactions energy: -582.813 where: short stacking energy: -199.212 Base-Backbone interact. energy: 2.694 local terms energy: -293.511800 where: bonds (distance) C4'-P energy: -59.980 bonds (distance) P-C4' energy: -95.256 flat angles C4'-P-C4' energy: -53.172 flat angles P-C4'-P energy: -50.457 tors. eta vs tors. theta energy: -34.647 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1884.531718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.531718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.531718 (E_RNA) where: Base-Base interactions energy: -1089.518 where: short stacking energy: -464.393 Base-Backbone interact. energy: 2.533 local terms energy: -500.546688 where: bonds (distance) C4'-P energy: -86.760 bonds (distance) P-C4' energy: -89.079 flat angles C4'-P-C4' energy: -101.135 flat angles P-C4'-P energy: -78.081 tors. eta vs tors. theta energy: -145.492 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1853.104540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.104540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.904540 (E_RNA) where: Base-Base interactions energy: -1069.106 where: short stacking energy: -435.379 Base-Backbone interact. energy: -0.273 local terms energy: -488.525398 where: bonds (distance) C4'-P energy: -88.685 bonds (distance) P-C4' energy: -85.335 flat angles C4'-P-C4' energy: -104.135 flat angles P-C4'-P energy: -62.923 tors. eta vs tors. theta energy: -147.446 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1778.774709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.774709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.374709 (E_RNA) where: Base-Base interactions energy: -1069.309 where: short stacking energy: -438.077 Base-Backbone interact. energy: -2.670 local terms energy: -449.395460 where: bonds (distance) C4'-P energy: -73.549 bonds (distance) P-C4' energy: -89.243 flat angles C4'-P-C4' energy: -88.265 flat angles P-C4'-P energy: -58.511 tors. eta vs tors. theta energy: -139.827 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1716.023484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.023484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.423484 (E_RNA) where: Base-Base interactions energy: -980.210 where: short stacking energy: -418.929 Base-Backbone interact. energy: -1.066 local terms energy: -479.146818 where: bonds (distance) C4'-P energy: -93.640 bonds (distance) P-C4' energy: -92.366 flat angles C4'-P-C4' energy: -89.053 flat angles P-C4'-P energy: -69.823 tors. eta vs tors. theta energy: -134.265 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1672.531616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.531616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.731616 (E_RNA) where: Base-Base interactions energy: -920.391 where: short stacking energy: -380.146 Base-Backbone interact. energy: -1.227 local terms energy: -461.113605 where: bonds (distance) C4'-P energy: -72.065 bonds (distance) P-C4' energy: -99.437 flat angles C4'-P-C4' energy: -97.744 flat angles P-C4'-P energy: -67.946 tors. eta vs tors. theta energy: -123.921 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1639.348823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.348823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.148823 (E_RNA) where: Base-Base interactions energy: -935.351 where: short stacking energy: -392.198 Base-Backbone interact. energy: -0.126 local terms energy: -435.672393 where: bonds (distance) C4'-P energy: -71.699 bonds (distance) P-C4' energy: -85.667 flat angles C4'-P-C4' energy: -95.013 flat angles P-C4'-P energy: -58.255 tors. eta vs tors. theta energy: -125.039 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1500.532290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.532290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.732290 (E_RNA) where: Base-Base interactions energy: -859.168 where: short stacking energy: -326.185 Base-Backbone interact. energy: -1.257 local terms energy: -368.307530 where: bonds (distance) C4'-P energy: -61.280 bonds (distance) P-C4' energy: -80.037 flat angles C4'-P-C4' energy: -84.966 flat angles P-C4'-P energy: -45.689 tors. eta vs tors. theta energy: -96.336 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1518.842045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.842045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.242045 (E_RNA) where: Base-Base interactions energy: -835.134 where: short stacking energy: -315.527 Base-Backbone interact. energy: -2.253 local terms energy: -398.855502 where: bonds (distance) C4'-P energy: -85.728 bonds (distance) P-C4' energy: -71.016 flat angles C4'-P-C4' energy: -99.090 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -108.726 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1332.555522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.555522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.555522 (E_RNA) where: Base-Base interactions energy: -749.492 where: short stacking energy: -274.256 Base-Backbone interact. energy: 4.282 local terms energy: -317.345195 where: bonds (distance) C4'-P energy: -66.954 bonds (distance) P-C4' energy: -73.390 flat angles C4'-P-C4' energy: -76.400 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -69.349 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1132.360769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.360769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.760769 (E_RNA) where: Base-Base interactions energy: -600.013 where: short stacking energy: -231.607 Base-Backbone interact. energy: 3.623 local terms energy: -316.370328 where: bonds (distance) C4'-P energy: -71.550 bonds (distance) P-C4' energy: -89.426 flat angles C4'-P-C4' energy: -69.480 flat angles P-C4'-P energy: -37.283 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1869.024255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.024255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.224255 (E_RNA) where: Base-Base interactions energy: -1086.779 where: short stacking energy: -435.334 Base-Backbone interact. energy: -2.530 local terms energy: -489.915276 where: bonds (distance) C4'-P energy: -90.489 bonds (distance) P-C4' energy: -88.638 flat angles C4'-P-C4' energy: -99.802 flat angles P-C4'-P energy: -66.784 tors. eta vs tors. theta energy: -144.202 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1842.187542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.187542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.587542 (E_RNA) where: Base-Base interactions energy: -1047.040 where: short stacking energy: -432.656 Base-Backbone interact. energy: 0.434 local terms energy: -485.981849 where: bonds (distance) C4'-P energy: -94.072 bonds (distance) P-C4' energy: -93.516 flat angles C4'-P-C4' energy: -97.043 flat angles P-C4'-P energy: -59.449 tors. eta vs tors. theta energy: -141.901 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1781.765963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.765963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.165963 (E_RNA) where: Base-Base interactions energy: -1076.521 where: short stacking energy: -436.372 Base-Backbone interact. energy: -1.068 local terms energy: -457.577135 where: bonds (distance) C4'-P energy: -74.744 bonds (distance) P-C4' energy: -80.406 flat angles C4'-P-C4' energy: -100.779 flat angles P-C4'-P energy: -68.994 tors. eta vs tors. theta energy: -132.654 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1747.151086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.151086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.751086 (E_RNA) where: Base-Base interactions energy: -989.653 where: short stacking energy: -423.376 Base-Backbone interact. energy: 0.630 local terms energy: -473.728179 where: bonds (distance) C4'-P energy: -90.794 bonds (distance) P-C4' energy: -77.376 flat angles C4'-P-C4' energy: -95.338 flat angles P-C4'-P energy: -75.436 tors. eta vs tors. theta energy: -134.783 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1677.492735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.492735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.092735 (E_RNA) where: Base-Base interactions energy: -943.589 where: short stacking energy: -394.384 Base-Backbone interact. energy: -2.647 local terms energy: -437.856480 where: bonds (distance) C4'-P energy: -85.407 bonds (distance) P-C4' energy: -71.402 flat angles C4'-P-C4' energy: -95.792 flat angles P-C4'-P energy: -60.838 tors. eta vs tors. theta energy: -124.418 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1606.304942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.304942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.504942 (E_RNA) where: Base-Base interactions energy: -904.066 where: short stacking energy: -357.507 Base-Backbone interact. energy: 1.865 local terms energy: -423.303898 where: bonds (distance) C4'-P energy: -72.707 bonds (distance) P-C4' energy: -80.794 flat angles C4'-P-C4' energy: -89.731 flat angles P-C4'-P energy: -63.641 tors. eta vs tors. theta energy: -116.430 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1546.126218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.126218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.126218 (E_RNA) where: Base-Base interactions energy: -866.179 where: short stacking energy: -367.436 Base-Backbone interact. energy: -1.019 local terms energy: -408.928816 where: bonds (distance) C4'-P energy: -77.684 bonds (distance) P-C4' energy: -71.501 flat angles C4'-P-C4' energy: -95.301 flat angles P-C4'-P energy: -51.479 tors. eta vs tors. theta energy: -112.964 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1473.469013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.469013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.669013 (E_RNA) where: Base-Base interactions energy: -806.446 where: short stacking energy: -329.383 Base-Backbone interact. energy: 1.420 local terms energy: -405.642497 where: bonds (distance) C4'-P energy: -71.517 bonds (distance) P-C4' energy: -81.633 flat angles C4'-P-C4' energy: -83.509 flat angles P-C4'-P energy: -59.784 tors. eta vs tors. theta energy: -109.200 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1274.267399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.267399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.067399 (E_RNA) where: Base-Base interactions energy: -733.283 where: short stacking energy: -285.105 Base-Backbone interact. energy: 5.606 local terms energy: -305.390827 where: bonds (distance) C4'-P energy: -65.564 bonds (distance) P-C4' energy: -55.193 flat angles C4'-P-C4' energy: -69.368 flat angles P-C4'-P energy: -43.366 tors. eta vs tors. theta energy: -71.901 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1089.510871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.510871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.910871 (E_RNA) where: Base-Base interactions energy: -548.591 where: short stacking energy: -205.498 Base-Backbone interact. energy: -1.302 local terms energy: -311.017529 where: bonds (distance) C4'-P energy: -66.556 bonds (distance) P-C4' energy: -79.982 flat angles C4'-P-C4' energy: -67.560 flat angles P-C4'-P energy: -52.499 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1855.642211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.642211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.242211 (E_RNA) where: Base-Base interactions energy: -1073.975 where: short stacking energy: -443.728 Base-Backbone interact. energy: -0.803 local terms energy: -478.463723 where: bonds (distance) C4'-P energy: -81.254 bonds (distance) P-C4' energy: -84.599 flat angles C4'-P-C4' energy: -102.519 flat angles P-C4'-P energy: -67.070 tors. eta vs tors. theta energy: -143.022 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1818.277370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.277370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.677370 (E_RNA) where: Base-Base interactions energy: -1094.891 where: short stacking energy: -436.033 Base-Backbone interact. energy: 1.156 local terms energy: -468.942292 where: bonds (distance) C4'-P energy: -85.950 bonds (distance) P-C4' energy: -81.858 flat angles C4'-P-C4' energy: -88.274 flat angles P-C4'-P energy: -71.377 tors. eta vs tors. theta energy: -141.484 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1820.122474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.122474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.722474 (E_RNA) where: Base-Base interactions energy: -1048.216 where: short stacking energy: -442.094 Base-Backbone interact. energy: 0.589 local terms energy: -470.095680 where: bonds (distance) C4'-P energy: -84.313 bonds (distance) P-C4' energy: -73.096 flat angles C4'-P-C4' energy: -102.390 flat angles P-C4'-P energy: -62.786 tors. eta vs tors. theta energy: -147.510 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1741.941282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.941282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.141282 (E_RNA) where: Base-Base interactions energy: -1002.387 where: short stacking energy: -421.663 Base-Backbone interact. energy: 0.444 local terms energy: -450.198468 where: bonds (distance) C4'-P energy: -83.402 bonds (distance) P-C4' energy: -79.601 flat angles C4'-P-C4' energy: -92.004 flat angles P-C4'-P energy: -63.435 tors. eta vs tors. theta energy: -131.755 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1655.381141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.381141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.581141 (E_RNA) where: Base-Base interactions energy: -945.141 where: short stacking energy: -390.557 Base-Backbone interact. energy: -0.540 local terms energy: -428.900071 where: bonds (distance) C4'-P energy: -75.685 bonds (distance) P-C4' energy: -63.391 flat angles C4'-P-C4' energy: -97.397 flat angles P-C4'-P energy: -61.020 tors. eta vs tors. theta energy: -131.407 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1617.888505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.888505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.288505 (E_RNA) where: Base-Base interactions energy: -898.283 where: short stacking energy: -346.770 Base-Backbone interact. energy: -2.350 local terms energy: -443.655142 where: bonds (distance) C4'-P energy: -93.486 bonds (distance) P-C4' energy: -87.174 flat angles C4'-P-C4' energy: -81.335 flat angles P-C4'-P energy: -64.224 tors. eta vs tors. theta energy: -117.436 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1557.589571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.589571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.389571 (E_RNA) where: Base-Base interactions energy: -871.900 where: short stacking energy: -356.662 Base-Backbone interact. energy: -0.750 local terms energy: -425.739414 where: bonds (distance) C4'-P energy: -66.840 bonds (distance) P-C4' energy: -79.525 flat angles C4'-P-C4' energy: -90.951 flat angles P-C4'-P energy: -62.922 tors. eta vs tors. theta energy: -125.501 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1485.778388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.778388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.378388 (E_RNA) where: Base-Base interactions energy: -827.403 where: short stacking energy: -316.568 Base-Backbone interact. energy: 1.555 local terms energy: -393.530344 where: bonds (distance) C4'-P energy: -77.590 bonds (distance) P-C4' energy: -71.732 flat angles C4'-P-C4' energy: -89.093 flat angles P-C4'-P energy: -43.922 tors. eta vs tors. theta energy: -111.194 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1273.259444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.259444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.459444 (E_RNA) where: Base-Base interactions energy: -717.700 where: short stacking energy: -297.319 Base-Backbone interact. energy: -0.525 local terms energy: -319.234541 where: bonds (distance) C4'-P energy: -63.337 bonds (distance) P-C4' energy: -59.495 flat angles C4'-P-C4' energy: -76.824 flat angles P-C4'-P energy: -47.028 tors. eta vs tors. theta energy: -72.551 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1068.834896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.834896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.434896 (E_RNA) where: Base-Base interactions energy: -536.793 where: short stacking energy: -209.549 Base-Backbone interact. energy: 0.439 local terms energy: -302.081501 where: bonds (distance) C4'-P energy: -73.589 bonds (distance) P-C4' energy: -80.900 flat angles C4'-P-C4' energy: -60.268 flat angles P-C4'-P energy: -45.458 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1855.061231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.061231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.061231 (E_RNA) where: Base-Base interactions energy: -1085.602 where: short stacking energy: -469.115 Base-Backbone interact. energy: -2.135 local terms energy: -479.324307 where: bonds (distance) C4'-P energy: -88.538 bonds (distance) P-C4' energy: -76.937 flat angles C4'-P-C4' energy: -102.200 flat angles P-C4'-P energy: -58.274 tors. eta vs tors. theta energy: -153.376 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1852.695939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.695939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.895939 (E_RNA) where: Base-Base interactions energy: -1111.781 where: short stacking energy: -455.490 Base-Backbone interact. energy: -0.474 local terms energy: -486.641619 where: bonds (distance) C4'-P energy: -82.256 bonds (distance) P-C4' energy: -89.011 flat angles C4'-P-C4' energy: -103.848 flat angles P-C4'-P energy: -67.296 tors. eta vs tors. theta energy: -144.231 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1856.019116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.019116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.419116 (E_RNA) where: Base-Base interactions energy: -1061.242 where: short stacking energy: -452.251 Base-Backbone interact. energy: 0.471 local terms energy: -494.648009 where: bonds (distance) C4'-P energy: -80.966 bonds (distance) P-C4' energy: -90.295 flat angles C4'-P-C4' energy: -92.798 flat angles P-C4'-P energy: -75.061 tors. eta vs tors. theta energy: -155.529 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1730.756544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.756544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.556544 (E_RNA) where: Base-Base interactions energy: -980.589 where: short stacking energy: -423.867 Base-Backbone interact. energy: -2.407 local terms energy: -443.560484 where: bonds (distance) C4'-P energy: -77.215 bonds (distance) P-C4' energy: -71.025 flat angles C4'-P-C4' energy: -95.470 flat angles P-C4'-P energy: -57.786 tors. eta vs tors. theta energy: -142.065 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1670.876975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.876975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.876975 (E_RNA) where: Base-Base interactions energy: -956.633 where: short stacking energy: -398.356 Base-Backbone interact. energy: 6.211 local terms energy: -450.455343 where: bonds (distance) C4'-P energy: -82.481 bonds (distance) P-C4' energy: -76.619 flat angles C4'-P-C4' energy: -94.695 flat angles P-C4'-P energy: -66.576 tors. eta vs tors. theta energy: -130.085 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1602.381363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.381363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.781363 (E_RNA) where: Base-Base interactions energy: -901.297 where: short stacking energy: -342.800 Base-Backbone interact. energy: 0.305 local terms energy: -436.789562 where: bonds (distance) C4'-P energy: -83.102 bonds (distance) P-C4' energy: -88.974 flat angles C4'-P-C4' energy: -86.059 flat angles P-C4'-P energy: -62.672 tors. eta vs tors. theta energy: -115.983 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1608.056773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.056773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.656773 (E_RNA) where: Base-Base interactions energy: -898.951 where: short stacking energy: -382.360 Base-Backbone interact. energy: 6.519 local terms energy: -422.224978 where: bonds (distance) C4'-P energy: -69.565 bonds (distance) P-C4' energy: -81.609 flat angles C4'-P-C4' energy: -87.572 flat angles P-C4'-P energy: -64.698 tors. eta vs tors. theta energy: -118.782 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1497.046423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.046423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.046423 (E_RNA) where: Base-Base interactions energy: -840.659 where: short stacking energy: -337.266 Base-Backbone interact. energy: -0.928 local terms energy: -385.459048 where: bonds (distance) C4'-P energy: -76.831 bonds (distance) P-C4' energy: -76.247 flat angles C4'-P-C4' energy: -83.784 flat angles P-C4'-P energy: -38.789 tors. eta vs tors. theta energy: -109.807 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1277.218191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.218191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.418191 (E_RNA) where: Base-Base interactions energy: -694.243 where: short stacking energy: -268.749 Base-Backbone interact. energy: -0.148 local terms energy: -338.027928 where: bonds (distance) C4'-P energy: -65.307 bonds (distance) P-C4' energy: -72.493 flat angles C4'-P-C4' energy: -70.785 flat angles P-C4'-P energy: -49.630 tors. eta vs tors. theta energy: -79.813 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1105.413878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.413878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.613878 (E_RNA) where: Base-Base interactions energy: -573.307 where: short stacking energy: -202.348 Base-Backbone interact. energy: 3.820 local terms energy: -309.127226 where: bonds (distance) C4'-P energy: -75.632 bonds (distance) P-C4' energy: -86.618 flat angles C4'-P-C4' energy: -80.456 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1885.752983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.752983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.952983 (E_RNA) where: Base-Base interactions energy: -1083.878 where: short stacking energy: -446.580 Base-Backbone interact. energy: -1.534 local terms energy: -492.540591 where: bonds (distance) C4'-P energy: -94.696 bonds (distance) P-C4' energy: -84.688 flat angles C4'-P-C4' energy: -97.755 flat angles P-C4'-P energy: -69.935 tors. eta vs tors. theta energy: -145.466 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1851.191054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.191054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.591054 (E_RNA) where: Base-Base interactions energy: -1108.583 where: short stacking energy: -441.639 Base-Backbone interact. energy: -0.143 local terms energy: -486.865250 where: bonds (distance) C4'-P energy: -73.234 bonds (distance) P-C4' energy: -87.401 flat angles C4'-P-C4' energy: -102.476 flat angles P-C4'-P energy: -77.305 tors. eta vs tors. theta energy: -146.449 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1803.778025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.778025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.378025 (E_RNA) where: Base-Base interactions energy: -1033.436 where: short stacking energy: -423.764 Base-Backbone interact. energy: -2.660 local terms energy: -465.282099 where: bonds (distance) C4'-P energy: -84.149 bonds (distance) P-C4' energy: -72.853 flat angles C4'-P-C4' energy: -104.594 flat angles P-C4'-P energy: -57.365 tors. eta vs tors. theta energy: -146.321 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1722.321626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.321626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.521626 (E_RNA) where: Base-Base interactions energy: -981.052 where: short stacking energy: -413.454 Base-Backbone interact. energy: -0.972 local terms energy: -441.498344 where: bonds (distance) C4'-P energy: -80.604 bonds (distance) P-C4' energy: -65.790 flat angles C4'-P-C4' energy: -105.416 flat angles P-C4'-P energy: -56.567 tors. eta vs tors. theta energy: -133.122 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1675.108757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.108757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.108757 (E_RNA) where: Base-Base interactions energy: -924.627 where: short stacking energy: -388.273 Base-Backbone interact. energy: -1.332 local terms energy: -452.149565 where: bonds (distance) C4'-P energy: -77.203 bonds (distance) P-C4' energy: -96.969 flat angles C4'-P-C4' energy: -87.574 flat angles P-C4'-P energy: -55.299 tors. eta vs tors. theta energy: -135.105 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1589.267744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.267744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.067744 (E_RNA) where: Base-Base interactions energy: -892.927 where: short stacking energy: -344.477 Base-Backbone interact. energy: -0.176 local terms energy: -409.964630 where: bonds (distance) C4'-P energy: -77.970 bonds (distance) P-C4' energy: -72.383 flat angles C4'-P-C4' energy: -95.463 flat angles P-C4'-P energy: -52.806 tors. eta vs tors. theta energy: -111.343 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1567.374182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.374182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.974182 (E_RNA) where: Base-Base interactions energy: -897.808 where: short stacking energy: -377.983 Base-Backbone interact. energy: -2.161 local terms energy: -401.004856 where: bonds (distance) C4'-P energy: -64.468 bonds (distance) P-C4' energy: -72.101 flat angles C4'-P-C4' energy: -81.265 flat angles P-C4'-P energy: -58.587 tors. eta vs tors. theta energy: -124.584 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1455.973703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.973703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.773703 (E_RNA) where: Base-Base interactions energy: -811.460 where: short stacking energy: -332.603 Base-Backbone interact. energy: 0.587 local terms energy: -376.900329 where: bonds (distance) C4'-P energy: -79.498 bonds (distance) P-C4' energy: -67.299 flat angles C4'-P-C4' energy: -67.757 flat angles P-C4'-P energy: -58.414 tors. eta vs tors. theta energy: -103.933 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1325.485163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.485163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.885163 (E_RNA) where: Base-Base interactions energy: -729.418 where: short stacking energy: -289.234 Base-Backbone interact. energy: -1.204 local terms energy: -348.263275 where: bonds (distance) C4'-P energy: -65.229 bonds (distance) P-C4' energy: -89.379 flat angles C4'-P-C4' energy: -76.778 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -83.972 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1143.597608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.597608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.397608 (E_RNA) where: Base-Base interactions energy: -611.462 where: short stacking energy: -243.256 Base-Backbone interact. energy: -1.674 local terms energy: -316.261317 where: bonds (distance) C4'-P energy: -72.729 bonds (distance) P-C4' energy: -82.492 flat angles C4'-P-C4' energy: -72.446 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -60.355 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1877.601521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.601521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.001521 (E_RNA) where: Base-Base interactions energy: -1089.781 where: short stacking energy: -467.441 Base-Backbone interact. energy: -0.007 local terms energy: -496.212783 where: bonds (distance) C4'-P energy: -96.422 bonds (distance) P-C4' energy: -85.536 flat angles C4'-P-C4' energy: -100.756 flat angles P-C4'-P energy: -67.200 tors. eta vs tors. theta energy: -146.300 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1850.054790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.054790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.454790 (E_RNA) where: Base-Base interactions energy: -1113.411 where: short stacking energy: -469.742 Base-Backbone interact. energy: -1.469 local terms energy: -479.574379 where: bonds (distance) C4'-P energy: -88.851 bonds (distance) P-C4' energy: -84.552 flat angles C4'-P-C4' energy: -98.655 flat angles P-C4'-P energy: -69.619 tors. eta vs tors. theta energy: -137.896 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1861.628122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.628122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.028122 (E_RNA) where: Base-Base interactions energy: -1067.697 where: short stacking energy: -441.867 Base-Backbone interact. energy: 6.426 local terms energy: -499.757122 where: bonds (distance) C4'-P energy: -88.289 bonds (distance) P-C4' energy: -90.920 flat angles C4'-P-C4' energy: -103.166 flat angles P-C4'-P energy: -68.764 tors. eta vs tors. theta energy: -148.618 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1765.688049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.688049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.088049 (E_RNA) where: Base-Base interactions energy: -1010.121 where: short stacking energy: -420.160 Base-Backbone interact. energy: -0.180 local terms energy: -472.786184 where: bonds (distance) C4'-P energy: -80.048 bonds (distance) P-C4' energy: -80.478 flat angles C4'-P-C4' energy: -97.723 flat angles P-C4'-P energy: -67.823 tors. eta vs tors. theta energy: -146.713 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1689.995568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.995568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.595568 (E_RNA) where: Base-Base interactions energy: -956.586 where: short stacking energy: -409.616 Base-Backbone interact. energy: 0.748 local terms energy: -458.757244 where: bonds (distance) C4'-P energy: -76.743 bonds (distance) P-C4' energy: -83.882 flat angles C4'-P-C4' energy: -96.582 flat angles P-C4'-P energy: -65.324 tors. eta vs tors. theta energy: -136.225 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1604.237254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.237254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.237254 (E_RNA) where: Base-Base interactions energy: -923.900 where: short stacking energy: -377.054 Base-Backbone interact. energy: -0.655 local terms energy: -418.682283 where: bonds (distance) C4'-P energy: -74.394 bonds (distance) P-C4' energy: -72.715 flat angles C4'-P-C4' energy: -91.023 flat angles P-C4'-P energy: -58.198 tors. eta vs tors. theta energy: -122.352 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1593.985494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.985494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.985494 (E_RNA) where: Base-Base interactions energy: -923.405 where: short stacking energy: -389.895 Base-Backbone interact. energy: -1.109 local terms energy: -399.470606 where: bonds (distance) C4'-P energy: -69.023 bonds (distance) P-C4' energy: -78.789 flat angles C4'-P-C4' energy: -80.972 flat angles P-C4'-P energy: -53.821 tors. eta vs tors. theta energy: -116.866 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1437.107017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.107017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.907017 (E_RNA) where: Base-Base interactions energy: -784.683 where: short stacking energy: -301.219 Base-Backbone interact. energy: -0.017 local terms energy: -384.207095 where: bonds (distance) C4'-P energy: -70.250 bonds (distance) P-C4' energy: -79.391 flat angles C4'-P-C4' energy: -90.951 flat angles P-C4'-P energy: -41.382 tors. eta vs tors. theta energy: -102.234 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1254.580284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.580284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.180284 (E_RNA) where: Base-Base interactions energy: -662.598 where: short stacking energy: -261.415 Base-Backbone interact. energy: 4.640 local terms energy: -339.222230 where: bonds (distance) C4'-P energy: -71.584 bonds (distance) P-C4' energy: -75.891 flat angles C4'-P-C4' energy: -70.336 flat angles P-C4'-P energy: -39.890 tors. eta vs tors. theta energy: -81.522 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1094.409454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.409454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.809454 (E_RNA) where: Base-Base interactions energy: -592.429 where: short stacking energy: -230.961 Base-Backbone interact. energy: -0.063 local terms energy: -282.317406 where: bonds (distance) C4'-P energy: -64.732 bonds (distance) P-C4' energy: -76.397 flat angles C4'-P-C4' energy: -69.848 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1871.926290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.926290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.926290 (E_RNA) where: Base-Base interactions energy: -1069.197 where: short stacking energy: -455.731 Base-Backbone interact. energy: 0.108 local terms energy: -505.836736 where: bonds (distance) C4'-P energy: -88.421 bonds (distance) P-C4' energy: -97.145 flat angles C4'-P-C4' energy: -101.336 flat angles P-C4'-P energy: -70.108 tors. eta vs tors. theta energy: -148.828 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1828.590389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.590389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.790389 (E_RNA) where: Base-Base interactions energy: -1095.101 where: short stacking energy: -446.925 Base-Backbone interact. energy: -0.004 local terms energy: -479.686180 where: bonds (distance) C4'-P energy: -87.721 bonds (distance) P-C4' energy: -91.381 flat angles C4'-P-C4' energy: -102.913 flat angles P-C4'-P energy: -59.986 tors. eta vs tors. theta energy: -137.684 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1806.146556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.146556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.146556 (E_RNA) where: Base-Base interactions energy: -1040.656 where: short stacking energy: -431.785 Base-Backbone interact. energy: -0.119 local terms energy: -477.371391 where: bonds (distance) C4'-P energy: -85.020 bonds (distance) P-C4' energy: -86.456 flat angles C4'-P-C4' energy: -95.037 flat angles P-C4'-P energy: -61.544 tors. eta vs tors. theta energy: -149.315 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1756.560655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.560655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.760655 (E_RNA) where: Base-Base interactions energy: -1005.638 where: short stacking energy: -415.335 Base-Backbone interact. energy: 5.612 local terms energy: -475.735025 where: bonds (distance) C4'-P energy: -73.648 bonds (distance) P-C4' energy: -91.671 flat angles C4'-P-C4' energy: -90.121 flat angles P-C4'-P energy: -71.163 tors. eta vs tors. theta energy: -149.132 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1693.964111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.964111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.164111 (E_RNA) where: Base-Base interactions energy: -979.161 where: short stacking energy: -410.882 Base-Backbone interact. energy: -1.467 local terms energy: -441.535868 where: bonds (distance) C4'-P energy: -79.124 bonds (distance) P-C4' energy: -72.478 flat angles C4'-P-C4' energy: -97.216 flat angles P-C4'-P energy: -61.699 tors. eta vs tors. theta energy: -131.019 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1597.225552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.225552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.625552 (E_RNA) where: Base-Base interactions energy: -901.194 where: short stacking energy: -369.429 Base-Backbone interact. energy: 3.200 local terms energy: -416.631107 where: bonds (distance) C4'-P energy: -76.294 bonds (distance) P-C4' energy: -72.278 flat angles C4'-P-C4' energy: -81.048 flat angles P-C4'-P energy: -57.665 tors. eta vs tors. theta energy: -129.347 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1559.815548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.815548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.615548 (E_RNA) where: Base-Base interactions energy: -898.054 where: short stacking energy: -359.884 Base-Backbone interact. energy: 2.827 local terms energy: -396.389165 where: bonds (distance) C4'-P energy: -72.402 bonds (distance) P-C4' energy: -71.850 flat angles C4'-P-C4' energy: -84.491 flat angles P-C4'-P energy: -53.413 tors. eta vs tors. theta energy: -114.233 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1443.590094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.590094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.790094 (E_RNA) where: Base-Base interactions energy: -783.175 where: short stacking energy: -329.903 Base-Backbone interact. energy: -1.039 local terms energy: -369.575809 where: bonds (distance) C4'-P energy: -63.335 bonds (distance) P-C4' energy: -79.067 flat angles C4'-P-C4' energy: -80.561 flat angles P-C4'-P energy: -44.758 tors. eta vs tors. theta energy: -101.855 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1282.464456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.464456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.264456 (E_RNA) where: Base-Base interactions energy: -679.774 where: short stacking energy: -267.334 Base-Backbone interact. energy: -2.652 local terms energy: -349.839020 where: bonds (distance) C4'-P energy: -65.233 bonds (distance) P-C4' energy: -82.465 flat angles C4'-P-C4' energy: -81.247 flat angles P-C4'-P energy: -47.277 tors. eta vs tors. theta energy: -73.617 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1096.586880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.586880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.586880 (E_RNA) where: Base-Base interactions energy: -579.175 where: short stacking energy: -239.069 Base-Backbone interact. energy: -1.521 local terms energy: -290.891246 where: bonds (distance) C4'-P energy: -57.219 bonds (distance) P-C4' energy: -64.800 flat angles C4'-P-C4' energy: -72.197 flat angles P-C4'-P energy: -46.247 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1862.924462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.924462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.524462 (E_RNA) where: Base-Base interactions energy: -1080.423 where: short stacking energy: -451.089 Base-Backbone interact. energy: -0.884 local terms energy: -497.218214 where: bonds (distance) C4'-P energy: -82.371 bonds (distance) P-C4' energy: -80.964 flat angles C4'-P-C4' energy: -113.595 flat angles P-C4'-P energy: -68.314 tors. eta vs tors. theta energy: -151.974 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1827.461737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.461737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.461737 (E_RNA) where: Base-Base interactions energy: -1070.737 where: short stacking energy: -445.673 Base-Backbone interact. energy: -1.067 local terms energy: -494.657986 where: bonds (distance) C4'-P energy: -87.875 bonds (distance) P-C4' energy: -96.644 flat angles C4'-P-C4' energy: -106.572 flat angles P-C4'-P energy: -66.377 tors. eta vs tors. theta energy: -137.189 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1800.690855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.690855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.690855 (E_RNA) where: Base-Base interactions energy: -1037.271 where: short stacking energy: -448.143 Base-Backbone interact. energy: 0.057 local terms energy: -475.477166 where: bonds (distance) C4'-P energy: -83.180 bonds (distance) P-C4' energy: -78.763 flat angles C4'-P-C4' energy: -98.282 flat angles P-C4'-P energy: -65.767 tors. eta vs tors. theta energy: -149.486 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1755.915244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.915244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.715244 (E_RNA) where: Base-Base interactions energy: -1027.246 where: short stacking energy: -424.381 Base-Backbone interact. energy: 15.513 local terms energy: -457.982893 where: bonds (distance) C4'-P energy: -81.629 bonds (distance) P-C4' energy: -84.912 flat angles C4'-P-C4' energy: -84.720 flat angles P-C4'-P energy: -61.345 tors. eta vs tors. theta energy: -145.377 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1732.520649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.520649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.120649 (E_RNA) where: Base-Base interactions energy: -980.394 where: short stacking energy: -408.732 Base-Backbone interact. energy: -2.485 local terms energy: -465.241256 where: bonds (distance) C4'-P energy: -73.515 bonds (distance) P-C4' energy: -87.917 flat angles C4'-P-C4' energy: -100.209 flat angles P-C4'-P energy: -61.914 tors. eta vs tors. theta energy: -141.686 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1564.034005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.034005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.834005 (E_RNA) where: Base-Base interactions energy: -875.455 where: short stacking energy: -355.421 Base-Backbone interact. energy: 0.421 local terms energy: -420.799877 where: bonds (distance) C4'-P energy: -76.892 bonds (distance) P-C4' energy: -76.181 flat angles C4'-P-C4' energy: -93.358 flat angles P-C4'-P energy: -71.415 tors. eta vs tors. theta energy: -102.954 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1586.317698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.317698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.117698 (E_RNA) where: Base-Base interactions energy: -891.565 where: short stacking energy: -372.679 Base-Backbone interact. energy: -0.317 local terms energy: -417.236220 where: bonds (distance) C4'-P energy: -74.232 bonds (distance) P-C4' energy: -74.869 flat angles C4'-P-C4' energy: -101.054 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -128.656 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1463.818796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.818796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.218796 (E_RNA) where: Base-Base interactions energy: -804.746 where: short stacking energy: -325.566 Base-Backbone interact. energy: -3.883 local terms energy: -390.589254 where: bonds (distance) C4'-P energy: -63.144 bonds (distance) P-C4' energy: -86.150 flat angles C4'-P-C4' energy: -82.578 flat angles P-C4'-P energy: -49.803 tors. eta vs tors. theta energy: -108.913 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1324.968188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.968188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.968188 (E_RNA) where: Base-Base interactions energy: -723.931 where: short stacking energy: -274.624 Base-Backbone interact. energy: -1.729 local terms energy: -347.308219 where: bonds (distance) C4'-P energy: -61.224 bonds (distance) P-C4' energy: -79.338 flat angles C4'-P-C4' energy: -79.913 flat angles P-C4'-P energy: -40.554 tors. eta vs tors. theta energy: -86.278 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1089.476618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.476618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.876618 (E_RNA) where: Base-Base interactions energy: -590.112 where: short stacking energy: -221.324 Base-Backbone interact. energy: -1.288 local terms energy: -287.475855 where: bonds (distance) C4'-P energy: -67.659 bonds (distance) P-C4' energy: -68.544 flat angles C4'-P-C4' energy: -59.673 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -57.653 Dist. restrs. and SS energy: -210.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1890.427894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.427894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.227894 (E_RNA) where: Base-Base interactions energy: -1091.515 where: short stacking energy: -460.564 Base-Backbone interact. energy: -1.845 local terms energy: -501.868647 where: bonds (distance) C4'-P energy: -82.199 bonds (distance) P-C4' energy: -91.936 flat angles C4'-P-C4' energy: -104.210 flat angles P-C4'-P energy: -73.101 tors. eta vs tors. theta energy: -150.423 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1859.504553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.504553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.104553 (E_RNA) where: Base-Base interactions energy: -1107.702 where: short stacking energy: -464.789 Base-Backbone interact. energy: 2.300 local terms energy: -496.701808 where: bonds (distance) C4'-P energy: -74.473 bonds (distance) P-C4' energy: -102.295 flat angles C4'-P-C4' energy: -101.736 flat angles P-C4'-P energy: -78.074 tors. eta vs tors. theta energy: -140.124 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1816.497441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.497441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.697441 (E_RNA) where: Base-Base interactions energy: -1038.550 where: short stacking energy: -438.157 Base-Backbone interact. energy: -0.051 local terms energy: -488.096570 where: bonds (distance) C4'-P energy: -84.678 bonds (distance) P-C4' energy: -89.121 flat angles C4'-P-C4' energy: -102.302 flat angles P-C4'-P energy: -72.375 tors. eta vs tors. theta energy: -139.622 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1759.030353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.030353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.430353 (E_RNA) where: Base-Base interactions energy: -1009.365 where: short stacking energy: -423.014 Base-Backbone interact. energy: -1.357 local terms energy: -465.708212 where: bonds (distance) C4'-P energy: -86.574 bonds (distance) P-C4' energy: -72.462 flat angles C4'-P-C4' energy: -98.790 flat angles P-C4'-P energy: -65.705 tors. eta vs tors. theta energy: -142.178 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1693.170442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.170442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.370442 (E_RNA) where: Base-Base interactions energy: -971.788 where: short stacking energy: -411.368 Base-Backbone interact. energy: 4.008 local terms energy: -426.590257 where: bonds (distance) C4'-P energy: -72.837 bonds (distance) P-C4' energy: -79.448 flat angles C4'-P-C4' energy: -86.442 flat angles P-C4'-P energy: -58.528 tors. eta vs tors. theta energy: -129.337 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1653.363382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.363382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.963382 (E_RNA) where: Base-Base interactions energy: -932.405 where: short stacking energy: -373.456 Base-Backbone interact. energy: -3.099 local terms energy: -424.459629 where: bonds (distance) C4'-P energy: -67.290 bonds (distance) P-C4' energy: -83.176 flat angles C4'-P-C4' energy: -95.632 flat angles P-C4'-P energy: -57.610 tors. eta vs tors. theta energy: -120.752 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1538.990783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.990783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.590783 (E_RNA) where: Base-Base interactions energy: -855.445 where: short stacking energy: -350.075 Base-Backbone interact. energy: 0.028 local terms energy: -399.173605 where: bonds (distance) C4'-P energy: -72.458 bonds (distance) P-C4' energy: -70.057 flat angles C4'-P-C4' energy: -93.354 flat angles P-C4'-P energy: -50.598 tors. eta vs tors. theta energy: -112.706 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1466.552566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.552566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.152566 (E_RNA) where: Base-Base interactions energy: -830.265 where: short stacking energy: -313.905 Base-Backbone interact. energy: 0.142 local terms energy: -334.029355 where: bonds (distance) C4'-P energy: -58.230 bonds (distance) P-C4' energy: -62.408 flat angles C4'-P-C4' energy: -72.951 flat angles P-C4'-P energy: -43.439 tors. eta vs tors. theta energy: -97.001 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1319.120468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.120468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.920468 (E_RNA) where: Base-Base interactions energy: -671.919 where: short stacking energy: -253.803 Base-Backbone interact. energy: 1.088 local terms energy: -371.089965 where: bonds (distance) C4'-P energy: -84.823 bonds (distance) P-C4' energy: -84.398 flat angles C4'-P-C4' energy: -85.617 flat angles P-C4'-P energy: -44.539 tors. eta vs tors. theta energy: -71.713 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1122.292189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.292189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.292189 (E_RNA) where: Base-Base interactions energy: -623.937 where: short stacking energy: -246.624 Base-Backbone interact. energy: 5.252 local terms energy: -296.606671 where: bonds (distance) C4'-P energy: -72.188 bonds (distance) P-C4' energy: -60.282 flat angles C4'-P-C4' energy: -65.398 flat angles P-C4'-P energy: -38.979 tors. eta vs tors. theta energy: -59.760 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1866.223117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.223117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.023117 (E_RNA) where: Base-Base interactions energy: -1087.226 where: short stacking energy: -459.846 Base-Backbone interact. energy: 2.115 local terms energy: -494.912688 where: bonds (distance) C4'-P energy: -91.435 bonds (distance) P-C4' energy: -86.467 flat angles C4'-P-C4' energy: -100.348 flat angles P-C4'-P energy: -68.531 tors. eta vs tors. theta energy: -148.132 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1815.957994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.957994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.957994 (E_RNA) where: Base-Base interactions energy: -1058.254 where: short stacking energy: -450.484 Base-Backbone interact. energy: -2.198 local terms energy: -494.506023 where: bonds (distance) C4'-P energy: -85.985 bonds (distance) P-C4' energy: -90.128 flat angles C4'-P-C4' energy: -99.452 flat angles P-C4'-P energy: -77.308 tors. eta vs tors. theta energy: -141.633 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1801.339396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.339396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.739396 (E_RNA) where: Base-Base interactions energy: -1009.734 where: short stacking energy: -421.292 Base-Backbone interact. energy: -1.421 local terms energy: -498.584371 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -100.237 flat angles C4'-P-C4' energy: -97.237 flat angles P-C4'-P energy: -73.055 tors. eta vs tors. theta energy: -142.556 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1754.570177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.570177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.570177 (E_RNA) where: Base-Base interactions energy: -1034.942 where: short stacking energy: -428.303 Base-Backbone interact. energy: -2.375 local terms energy: -447.252578 where: bonds (distance) C4'-P energy: -79.134 bonds (distance) P-C4' energy: -71.754 flat angles C4'-P-C4' energy: -95.818 flat angles P-C4'-P energy: -64.168 tors. eta vs tors. theta energy: -136.379 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1703.101824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.101824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.701824 (E_RNA) where: Base-Base interactions energy: -970.141 where: short stacking energy: -396.399 Base-Backbone interact. energy: 0.852 local terms energy: -440.413504 where: bonds (distance) C4'-P energy: -85.570 bonds (distance) P-C4' energy: -79.553 flat angles C4'-P-C4' energy: -90.878 flat angles P-C4'-P energy: -60.088 tors. eta vs tors. theta energy: -124.325 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1666.379992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.379992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.579992 (E_RNA) where: Base-Base interactions energy: -932.381 where: short stacking energy: -403.245 Base-Backbone interact. energy: 2.035 local terms energy: -428.234080 where: bonds (distance) C4'-P energy: -81.892 bonds (distance) P-C4' energy: -80.680 flat angles C4'-P-C4' energy: -87.218 flat angles P-C4'-P energy: -50.506 tors. eta vs tors. theta energy: -127.938 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1531.567893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.567893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.367893 (E_RNA) where: Base-Base interactions energy: -846.611 where: short stacking energy: -345.216 Base-Backbone interact. energy: -0.206 local terms energy: -407.550327 where: bonds (distance) C4'-P energy: -75.021 bonds (distance) P-C4' energy: -71.232 flat angles C4'-P-C4' energy: -101.642 flat angles P-C4'-P energy: -42.964 tors. eta vs tors. theta energy: -116.691 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1480.638824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.638824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.038824 (E_RNA) where: Base-Base interactions energy: -852.961 where: short stacking energy: -342.525 Base-Backbone interact. energy: -0.265 local terms energy: -362.812469 where: bonds (distance) C4'-P energy: -61.265 bonds (distance) P-C4' energy: -74.456 flat angles C4'-P-C4' energy: -71.300 flat angles P-C4'-P energy: -54.159 tors. eta vs tors. theta energy: -101.632 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1298.917210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.917210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.717210 (E_RNA) where: Base-Base interactions energy: -694.142 where: short stacking energy: -263.568 Base-Backbone interact. energy: 7.176 local terms energy: -352.751529 where: bonds (distance) C4'-P energy: -72.064 bonds (distance) P-C4' energy: -70.741 flat angles C4'-P-C4' energy: -78.956 flat angles P-C4'-P energy: -54.298 tors. eta vs tors. theta energy: -76.693 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1204.165281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.165281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.165281 (E_RNA) where: Base-Base interactions energy: -658.335 where: short stacking energy: -266.702 Base-Backbone interact. energy: -0.393 local terms energy: -311.437603 where: bonds (distance) C4'-P energy: -60.649 bonds (distance) P-C4' energy: -75.471 flat angles C4'-P-C4' energy: -81.696 flat angles P-C4'-P energy: -38.812 tors. eta vs tors. theta energy: -54.811 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1882.554750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.554750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.754750 (E_RNA) where: Base-Base interactions energy: -1118.321 where: short stacking energy: -472.717 Base-Backbone interact. energy: 2.583 local terms energy: -477.016387 where: bonds (distance) C4'-P energy: -79.147 bonds (distance) P-C4' energy: -79.869 flat angles C4'-P-C4' energy: -90.084 flat angles P-C4'-P energy: -73.605 tors. eta vs tors. theta energy: -154.312 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1854.650746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.650746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.450746 (E_RNA) where: Base-Base interactions energy: -1095.079 where: short stacking energy: -458.138 Base-Backbone interact. energy: -2.100 local terms energy: -489.271305 where: bonds (distance) C4'-P energy: -87.598 bonds (distance) P-C4' energy: -82.579 flat angles C4'-P-C4' energy: -101.537 flat angles P-C4'-P energy: -77.863 tors. eta vs tors. theta energy: -139.695 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1824.551923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.551923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.951923 (E_RNA) where: Base-Base interactions energy: -1037.736 where: short stacking energy: -452.938 Base-Backbone interact. energy: -1.194 local terms energy: -494.021479 where: bonds (distance) C4'-P energy: -85.941 bonds (distance) P-C4' energy: -86.929 flat angles C4'-P-C4' energy: -107.387 flat angles P-C4'-P energy: -64.825 tors. eta vs tors. theta energy: -148.939 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1759.708866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.708866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.908866 (E_RNA) where: Base-Base interactions energy: -1023.792 where: short stacking energy: -400.517 Base-Backbone interact. energy: -1.888 local terms energy: -453.229059 where: bonds (distance) C4'-P energy: -84.242 bonds (distance) P-C4' energy: -84.044 flat angles C4'-P-C4' energy: -84.792 flat angles P-C4'-P energy: -62.187 tors. eta vs tors. theta energy: -137.963 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1658.704512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.704512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.104512 (E_RNA) where: Base-Base interactions energy: -969.002 where: short stacking energy: -388.909 Base-Backbone interact. energy: -2.927 local terms energy: -413.175898 where: bonds (distance) C4'-P energy: -86.282 bonds (distance) P-C4' energy: -74.467 flat angles C4'-P-C4' energy: -84.857 flat angles P-C4'-P energy: -54.287 tors. eta vs tors. theta energy: -113.282 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1686.435676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.435676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.635676 (E_RNA) where: Base-Base interactions energy: -956.884 where: short stacking energy: -410.102 Base-Backbone interact. energy: -0.474 local terms energy: -430.277637 where: bonds (distance) C4'-P energy: -80.903 bonds (distance) P-C4' energy: -74.242 flat angles C4'-P-C4' energy: -83.209 flat angles P-C4'-P energy: -55.115 tors. eta vs tors. theta energy: -136.810 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1543.307960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.307960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.507960 (E_RNA) where: Base-Base interactions energy: -842.841 where: short stacking energy: -350.820 Base-Backbone interact. energy: -1.665 local terms energy: -400.001705 where: bonds (distance) C4'-P energy: -78.720 bonds (distance) P-C4' energy: -60.687 flat angles C4'-P-C4' energy: -84.086 flat angles P-C4'-P energy: -55.401 tors. eta vs tors. theta energy: -121.108 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1509.508798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.508798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.708798 (E_RNA) where: Base-Base interactions energy: -842.818 where: short stacking energy: -349.321 Base-Backbone interact. energy: -0.534 local terms energy: -403.356888 where: bonds (distance) C4'-P energy: -83.426 bonds (distance) P-C4' energy: -78.421 flat angles C4'-P-C4' energy: -74.457 flat angles P-C4'-P energy: -48.418 tors. eta vs tors. theta energy: -118.634 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1316.892782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.892782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.092782 (E_RNA) where: Base-Base interactions energy: -699.463 where: short stacking energy: -292.540 Base-Backbone interact. energy: -0.535 local terms energy: -354.094868 where: bonds (distance) C4'-P energy: -69.200 bonds (distance) P-C4' energy: -74.528 flat angles C4'-P-C4' energy: -75.721 flat angles P-C4'-P energy: -40.530 tors. eta vs tors. theta energy: -94.116 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1178.335467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.335467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.535467 (E_RNA) where: Base-Base interactions energy: -660.685 where: short stacking energy: -247.749 Base-Backbone interact. energy: 1.439 local terms energy: -292.289787 where: bonds (distance) C4'-P energy: -46.458 bonds (distance) P-C4' energy: -77.499 flat angles C4'-P-C4' energy: -67.520 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -66.464 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1880.540951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.540951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.740951 (E_RNA) where: Base-Base interactions energy: -1070.331 where: short stacking energy: -459.183 Base-Backbone interact. energy: -2.071 local terms energy: -509.339350 where: bonds (distance) C4'-P energy: -99.574 bonds (distance) P-C4' energy: -84.337 flat angles C4'-P-C4' energy: -104.346 flat angles P-C4'-P energy: -70.554 tors. eta vs tors. theta energy: -150.529 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1840.834538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.834538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.434538 (E_RNA) where: Base-Base interactions energy: -1078.364 where: short stacking energy: -451.730 Base-Backbone interact. energy: -1.748 local terms energy: -494.323058 where: bonds (distance) C4'-P energy: -90.326 bonds (distance) P-C4' energy: -100.066 flat angles C4'-P-C4' energy: -96.163 flat angles P-C4'-P energy: -59.991 tors. eta vs tors. theta energy: -147.777 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1832.061105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.061105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.461105 (E_RNA) where: Base-Base interactions energy: -1040.058 where: short stacking energy: -433.724 Base-Backbone interact. energy: 1.134 local terms energy: -501.537264 where: bonds (distance) C4'-P energy: -93.776 bonds (distance) P-C4' energy: -87.280 flat angles C4'-P-C4' energy: -96.659 flat angles P-C4'-P energy: -74.632 tors. eta vs tors. theta energy: -149.190 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1735.802209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.802209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.202209 (E_RNA) where: Base-Base interactions energy: -1001.376 where: short stacking energy: -418.060 Base-Backbone interact. energy: 6.995 local terms energy: -440.821306 where: bonds (distance) C4'-P energy: -82.003 bonds (distance) P-C4' energy: -80.815 flat angles C4'-P-C4' energy: -86.429 flat angles P-C4'-P energy: -53.291 tors. eta vs tors. theta energy: -138.284 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1644.242297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.242297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.042297 (E_RNA) where: Base-Base interactions energy: -925.200 where: short stacking energy: -370.681 Base-Backbone interact. energy: -1.348 local terms energy: -440.494766 where: bonds (distance) C4'-P energy: -77.030 bonds (distance) P-C4' energy: -85.902 flat angles C4'-P-C4' energy: -98.819 flat angles P-C4'-P energy: -62.099 tors. eta vs tors. theta energy: -116.644 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1651.387919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.387919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.987919 (E_RNA) where: Base-Base interactions energy: -923.219 where: short stacking energy: -405.643 Base-Backbone interact. energy: -3.124 local terms energy: -440.644738 where: bonds (distance) C4'-P energy: -69.157 bonds (distance) P-C4' energy: -80.760 flat angles C4'-P-C4' energy: -97.021 flat angles P-C4'-P energy: -67.470 tors. eta vs tors. theta energy: -126.237 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1572.906265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.906265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.106265 (E_RNA) where: Base-Base interactions energy: -884.315 where: short stacking energy: -368.019 Base-Backbone interact. energy: 0.448 local terms energy: -408.239164 where: bonds (distance) C4'-P energy: -59.570 bonds (distance) P-C4' energy: -93.240 flat angles C4'-P-C4' energy: -81.369 flat angles P-C4'-P energy: -54.015 tors. eta vs tors. theta energy: -120.045 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1492.082747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.082747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.882747 (E_RNA) where: Base-Base interactions energy: -828.078 where: short stacking energy: -336.388 Base-Backbone interact. energy: -3.519 local terms energy: -401.285849 where: bonds (distance) C4'-P energy: -77.077 bonds (distance) P-C4' energy: -73.659 flat angles C4'-P-C4' energy: -90.034 flat angles P-C4'-P energy: -57.905 tors. eta vs tors. theta energy: -102.611 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1326.591468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.591468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.991468 (E_RNA) where: Base-Base interactions energy: -695.158 where: short stacking energy: -269.356 Base-Backbone interact. energy: 0.992 local terms energy: -358.825199 where: bonds (distance) C4'-P energy: -62.969 bonds (distance) P-C4' energy: -81.723 flat angles C4'-P-C4' energy: -85.146 flat angles P-C4'-P energy: -46.561 tors. eta vs tors. theta energy: -82.427 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1216.502623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.502623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.702623 (E_RNA) where: Base-Base interactions energy: -659.768 where: short stacking energy: -266.655 Base-Backbone interact. energy: 4.232 local terms energy: -325.166468 where: bonds (distance) C4'-P energy: -65.371 bonds (distance) P-C4' energy: -76.866 flat angles C4'-P-C4' energy: -66.898 flat angles P-C4'-P energy: -46.566 tors. eta vs tors. theta energy: -69.465 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1873.681918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.681918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.881918 (E_RNA) where: Base-Base interactions energy: -1090.505 where: short stacking energy: -447.663 Base-Backbone interact. energy: -2.286 local terms energy: -491.090872 where: bonds (distance) C4'-P energy: -83.047 bonds (distance) P-C4' energy: -84.738 flat angles C4'-P-C4' energy: -97.447 flat angles P-C4'-P energy: -68.805 tors. eta vs tors. theta energy: -157.054 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1862.106703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.106703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.906703 (E_RNA) where: Base-Base interactions energy: -1089.018 where: short stacking energy: -450.668 Base-Backbone interact. energy: 0.145 local terms energy: -487.034258 where: bonds (distance) C4'-P energy: -73.751 bonds (distance) P-C4' energy: -90.398 flat angles C4'-P-C4' energy: -101.377 flat angles P-C4'-P energy: -71.426 tors. eta vs tors. theta energy: -150.081 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1791.116546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.116546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.516546 (E_RNA) where: Base-Base interactions energy: -1081.687 where: short stacking energy: -452.483 Base-Backbone interact. energy: -0.851 local terms energy: -452.978749 where: bonds (distance) C4'-P energy: -78.548 bonds (distance) P-C4' energy: -83.909 flat angles C4'-P-C4' energy: -95.926 flat angles P-C4'-P energy: -53.532 tors. eta vs tors. theta energy: -141.064 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1737.796932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.796932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.596932 (E_RNA) where: Base-Base interactions energy: -1000.770 where: short stacking energy: -435.107 Base-Backbone interact. energy: 4.618 local terms energy: -446.444124 where: bonds (distance) C4'-P energy: -63.589 bonds (distance) P-C4' energy: -80.279 flat angles C4'-P-C4' energy: -100.468 flat angles P-C4'-P energy: -56.450 tors. eta vs tors. theta energy: -145.659 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1644.931287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.931287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.131287 (E_RNA) where: Base-Base interactions energy: -949.511 where: short stacking energy: -399.590 Base-Backbone interact. energy: -1.637 local terms energy: -394.983646 where: bonds (distance) C4'-P energy: -74.385 bonds (distance) P-C4' energy: -76.206 flat angles C4'-P-C4' energy: -79.995 flat angles P-C4'-P energy: -43.082 tors. eta vs tors. theta energy: -121.315 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1618.574497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.574497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.574497 (E_RNA) where: Base-Base interactions energy: -907.557 where: short stacking energy: -377.162 Base-Backbone interact. energy: -2.098 local terms energy: -420.919211 where: bonds (distance) C4'-P energy: -72.386 bonds (distance) P-C4' energy: -76.532 flat angles C4'-P-C4' energy: -88.278 flat angles P-C4'-P energy: -59.875 tors. eta vs tors. theta energy: -123.847 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1583.307677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.307677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.507677 (E_RNA) where: Base-Base interactions energy: -905.334 where: short stacking energy: -391.019 Base-Backbone interact. energy: -1.542 local terms energy: -404.631423 where: bonds (distance) C4'-P energy: -73.419 bonds (distance) P-C4' energy: -59.268 flat angles C4'-P-C4' energy: -89.564 flat angles P-C4'-P energy: -64.660 tors. eta vs tors. theta energy: -117.720 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1502.805302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.805302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.805302 (E_RNA) where: Base-Base interactions energy: -847.710 where: short stacking energy: -335.224 Base-Backbone interact. energy: -3.555 local terms energy: -381.540728 where: bonds (distance) C4'-P energy: -70.304 bonds (distance) P-C4' energy: -72.442 flat angles C4'-P-C4' energy: -78.654 flat angles P-C4'-P energy: -46.318 tors. eta vs tors. theta energy: -113.821 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1289.784607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.784607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.984607 (E_RNA) where: Base-Base interactions energy: -703.946 where: short stacking energy: -265.913 Base-Backbone interact. energy: 1.126 local terms energy: -333.164708 where: bonds (distance) C4'-P energy: -82.495 bonds (distance) P-C4' energy: -58.265 flat angles C4'-P-C4' energy: -76.912 flat angles P-C4'-P energy: -41.648 tors. eta vs tors. theta energy: -73.844 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1197.127171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.127171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.327171 (E_RNA) where: Base-Base interactions energy: -634.558 where: short stacking energy: -254.174 Base-Backbone interact. energy: 1.346 local terms energy: -319.114976 where: bonds (distance) C4'-P energy: -63.313 bonds (distance) P-C4' energy: -69.363 flat angles C4'-P-C4' energy: -76.499 flat angles P-C4'-P energy: -41.109 tors. eta vs tors. theta energy: -68.831 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1890.670999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.670999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.870999 (E_RNA) where: Base-Base interactions energy: -1079.909 where: short stacking energy: -464.798 Base-Backbone interact. energy: -1.244 local terms energy: -519.717735 where: bonds (distance) C4'-P energy: -93.687 bonds (distance) P-C4' energy: -92.921 flat angles C4'-P-C4' energy: -108.815 flat angles P-C4'-P energy: -70.933 tors. eta vs tors. theta energy: -153.363 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1841.472543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.472543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.472543 (E_RNA) where: Base-Base interactions energy: -1066.353 where: short stacking energy: -435.156 Base-Backbone interact. energy: -1.990 local terms energy: -485.129292 where: bonds (distance) C4'-P energy: -83.915 bonds (distance) P-C4' energy: -95.698 flat angles C4'-P-C4' energy: -93.831 flat angles P-C4'-P energy: -67.745 tors. eta vs tors. theta energy: -143.941 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1807.814623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.814623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.214623 (E_RNA) where: Base-Base interactions energy: -1050.599 where: short stacking energy: -435.798 Base-Backbone interact. energy: -1.498 local terms energy: -491.117225 where: bonds (distance) C4'-P energy: -79.842 bonds (distance) P-C4' energy: -91.521 flat angles C4'-P-C4' energy: -111.721 flat angles P-C4'-P energy: -59.965 tors. eta vs tors. theta energy: -148.068 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1743.944588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.944588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.944588 (E_RNA) where: Base-Base interactions energy: -986.086 where: short stacking energy: -420.410 Base-Backbone interact. energy: -2.189 local terms energy: -467.668907 where: bonds (distance) C4'-P energy: -73.666 bonds (distance) P-C4' energy: -86.951 flat angles C4'-P-C4' energy: -101.705 flat angles P-C4'-P energy: -75.518 tors. eta vs tors. theta energy: -129.829 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1674.285441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.285441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.085441 (E_RNA) where: Base-Base interactions energy: -963.821 where: short stacking energy: -396.746 Base-Backbone interact. energy: 0.306 local terms energy: -442.570880 where: bonds (distance) C4'-P energy: -72.600 bonds (distance) P-C4' energy: -79.971 flat angles C4'-P-C4' energy: -96.761 flat angles P-C4'-P energy: -61.021 tors. eta vs tors. theta energy: -132.217 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1613.830372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.830372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.630372 (E_RNA) where: Base-Base interactions energy: -908.795 where: short stacking energy: -373.555 Base-Backbone interact. energy: -2.400 local terms energy: -407.435095 where: bonds (distance) C4'-P energy: -77.055 bonds (distance) P-C4' energy: -70.899 flat angles C4'-P-C4' energy: -87.844 flat angles P-C4'-P energy: -48.921 tors. eta vs tors. theta energy: -122.716 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1603.631853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.631853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.031853 (E_RNA) where: Base-Base interactions energy: -906.943 where: short stacking energy: -378.757 Base-Backbone interact. energy: 2.116 local terms energy: -416.205302 where: bonds (distance) C4'-P energy: -79.781 bonds (distance) P-C4' energy: -75.015 flat angles C4'-P-C4' energy: -78.614 flat angles P-C4'-P energy: -65.554 tors. eta vs tors. theta energy: -117.242 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1457.010583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.010583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.610583 (E_RNA) where: Base-Base interactions energy: -821.997 where: short stacking energy: -317.364 Base-Backbone interact. energy: 1.003 local terms energy: -369.616637 where: bonds (distance) C4'-P energy: -63.239 bonds (distance) P-C4' energy: -78.059 flat angles C4'-P-C4' energy: -81.247 flat angles P-C4'-P energy: -52.052 tors. eta vs tors. theta energy: -95.020 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1289.796355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.796355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.996355 (E_RNA) where: Base-Base interactions energy: -687.340 where: short stacking energy: -264.098 Base-Backbone interact. energy: 1.726 local terms energy: -368.381926 where: bonds (distance) C4'-P energy: -72.766 bonds (distance) P-C4' energy: -75.242 flat angles C4'-P-C4' energy: -80.187 flat angles P-C4'-P energy: -65.237 tors. eta vs tors. theta energy: -74.950 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1227.518603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.518603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.918603 (E_RNA) where: Base-Base interactions energy: -664.424 where: short stacking energy: -264.800 Base-Backbone interact. energy: 4.610 local terms energy: -330.104161 where: bonds (distance) C4'-P energy: -72.616 bonds (distance) P-C4' energy: -61.214 flat angles C4'-P-C4' energy: -80.724 flat angles P-C4'-P energy: -44.602 tors. eta vs tors. theta energy: -70.948 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1884.584072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.584072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.784072 (E_RNA) where: Base-Base interactions energy: -1088.357 where: short stacking energy: -475.789 Base-Backbone interact. energy: 2.787 local terms energy: -500.213822 where: bonds (distance) C4'-P energy: -71.099 bonds (distance) P-C4' energy: -99.585 flat angles C4'-P-C4' energy: -105.462 flat angles P-C4'-P energy: -73.770 tors. eta vs tors. theta energy: -150.297 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1844.641735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.641735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.841735 (E_RNA) where: Base-Base interactions energy: -1063.090 where: short stacking energy: -435.224 Base-Backbone interact. energy: -3.248 local terms energy: -488.503934 where: bonds (distance) C4'-P energy: -78.834 bonds (distance) P-C4' energy: -87.985 flat angles C4'-P-C4' energy: -97.018 flat angles P-C4'-P energy: -72.223 tors. eta vs tors. theta energy: -152.445 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1778.241838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.241838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.841838 (E_RNA) where: Base-Base interactions energy: -1055.007 where: short stacking energy: -441.270 Base-Backbone interact. energy: -1.812 local terms energy: -455.023231 where: bonds (distance) C4'-P energy: -72.602 bonds (distance) P-C4' energy: -81.759 flat angles C4'-P-C4' energy: -99.101 flat angles P-C4'-P energy: -59.958 tors. eta vs tors. theta energy: -141.603 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1725.570240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.570240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.170240 (E_RNA) where: Base-Base interactions energy: -995.382 where: short stacking energy: -404.105 Base-Backbone interact. energy: -1.121 local terms energy: -453.666613 where: bonds (distance) C4'-P energy: -88.447 bonds (distance) P-C4' energy: -79.807 flat angles C4'-P-C4' energy: -98.097 flat angles P-C4'-P energy: -54.894 tors. eta vs tors. theta energy: -132.422 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1635.249087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.249087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.649087 (E_RNA) where: Base-Base interactions energy: -916.610 where: short stacking energy: -375.384 Base-Backbone interact. energy: -2.279 local terms energy: -424.759489 where: bonds (distance) C4'-P energy: -77.472 bonds (distance) P-C4' energy: -68.808 flat angles C4'-P-C4' energy: -98.221 flat angles P-C4'-P energy: -51.742 tors. eta vs tors. theta energy: -128.517 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1664.132640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.132640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.332640 (E_RNA) where: Base-Base interactions energy: -942.079 where: short stacking energy: -400.444 Base-Backbone interact. energy: -0.788 local terms energy: -422.466367 where: bonds (distance) C4'-P energy: -89.352 bonds (distance) P-C4' energy: -68.114 flat angles C4'-P-C4' energy: -82.653 flat angles P-C4'-P energy: -50.904 tors. eta vs tors. theta energy: -131.443 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1574.757945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.757945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.357945 (E_RNA) where: Base-Base interactions energy: -866.265 where: short stacking energy: -354.421 Base-Backbone interact. energy: 0.834 local terms energy: -415.926975 where: bonds (distance) C4'-P energy: -72.624 bonds (distance) P-C4' energy: -73.407 flat angles C4'-P-C4' energy: -95.130 flat angles P-C4'-P energy: -55.332 tors. eta vs tors. theta energy: -119.433 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1448.032796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.032796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.632796 (E_RNA) where: Base-Base interactions energy: -824.032 where: short stacking energy: -320.562 Base-Backbone interact. energy: 1.904 local terms energy: -359.504200 where: bonds (distance) C4'-P energy: -68.220 bonds (distance) P-C4' energy: -71.831 flat angles C4'-P-C4' energy: -74.474 flat angles P-C4'-P energy: -40.177 tors. eta vs tors. theta energy: -104.801 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1331.821915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.821915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.421915 (E_RNA) where: Base-Base interactions energy: -730.418 where: short stacking energy: -309.840 Base-Backbone interact. energy: 13.114 local terms energy: -339.117067 where: bonds (distance) C4'-P energy: -62.724 bonds (distance) P-C4' energy: -57.796 flat angles C4'-P-C4' energy: -86.031 flat angles P-C4'-P energy: -48.015 tors. eta vs tors. theta energy: -84.550 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1260.836120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.836120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.636120 (E_RNA) where: Base-Base interactions energy: -678.495 where: short stacking energy: -266.089 Base-Backbone interact. energy: 0.151 local terms energy: -332.292673 where: bonds (distance) C4'-P energy: -75.194 bonds (distance) P-C4' energy: -70.260 flat angles C4'-P-C4' energy: -68.122 flat angles P-C4'-P energy: -39.186 tors. eta vs tors. theta energy: -79.531 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1906.467161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.467161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.267161 (E_RNA) where: Base-Base interactions energy: -1096.213 where: short stacking energy: -455.282 Base-Backbone interact. energy: -0.326 local terms energy: -505.728371 where: bonds (distance) C4'-P energy: -85.752 bonds (distance) P-C4' energy: -92.563 flat angles C4'-P-C4' energy: -105.235 flat angles P-C4'-P energy: -72.840 tors. eta vs tors. theta energy: -149.338 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1821.852755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.852755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.652755 (E_RNA) where: Base-Base interactions energy: -1042.086 where: short stacking energy: -435.892 Base-Backbone interact. energy: 0.850 local terms energy: -485.416915 where: bonds (distance) C4'-P energy: -87.399 bonds (distance) P-C4' energy: -77.950 flat angles C4'-P-C4' energy: -108.626 flat angles P-C4'-P energy: -67.202 tors. eta vs tors. theta energy: -144.240 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1789.601212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.601212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.201212 (E_RNA) where: Base-Base interactions energy: -1054.874 where: short stacking energy: -427.187 Base-Backbone interact. energy: 0.317 local terms energy: -468.643941 where: bonds (distance) C4'-P energy: -87.977 bonds (distance) P-C4' energy: -78.895 flat angles C4'-P-C4' energy: -90.354 flat angles P-C4'-P energy: -68.924 tors. eta vs tors. theta energy: -142.494 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1743.271677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.271677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.671677 (E_RNA) where: Base-Base interactions energy: -1031.369 where: short stacking energy: -424.910 Base-Backbone interact. energy: 5.879 local terms energy: -444.181548 where: bonds (distance) C4'-P energy: -68.101 bonds (distance) P-C4' energy: -78.088 flat angles C4'-P-C4' energy: -91.117 flat angles P-C4'-P energy: -62.240 tors. eta vs tors. theta energy: -144.636 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1725.155382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.155382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.955382 (E_RNA) where: Base-Base interactions energy: -970.383 where: short stacking energy: -393.719 Base-Backbone interact. energy: -2.320 local terms energy: -448.251673 where: bonds (distance) C4'-P energy: -77.536 bonds (distance) P-C4' energy: -81.168 flat angles C4'-P-C4' energy: -92.637 flat angles P-C4'-P energy: -55.117 tors. eta vs tors. theta energy: -141.793 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1586.655243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.655243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.455243 (E_RNA) where: Base-Base interactions energy: -902.882 where: short stacking energy: -350.676 Base-Backbone interact. energy: -1.346 local terms energy: -423.227390 where: bonds (distance) C4'-P energy: -83.260 bonds (distance) P-C4' energy: -76.034 flat angles C4'-P-C4' energy: -92.129 flat angles P-C4'-P energy: -60.291 tors. eta vs tors. theta energy: -111.513 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1555.186544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.186544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.386544 (E_RNA) where: Base-Base interactions energy: -892.677 where: short stacking energy: -356.610 Base-Backbone interact. energy: -0.915 local terms energy: -389.795194 where: bonds (distance) C4'-P energy: -66.523 bonds (distance) P-C4' energy: -52.700 flat angles C4'-P-C4' energy: -99.814 flat angles P-C4'-P energy: -54.874 tors. eta vs tors. theta energy: -115.884 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1460.156584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.156584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.956584 (E_RNA) where: Base-Base interactions energy: -860.924 where: short stacking energy: -336.775 Base-Backbone interact. energy: -0.561 local terms energy: -357.471068 where: bonds (distance) C4'-P energy: -76.696 bonds (distance) P-C4' energy: -63.187 flat angles C4'-P-C4' energy: -83.898 flat angles P-C4'-P energy: -44.153 tors. eta vs tors. theta energy: -89.536 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1223.819738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.819738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.619738 (E_RNA) where: Base-Base interactions energy: -659.945 where: short stacking energy: -245.529 Base-Backbone interact. energy: 1.715 local terms energy: -306.390272 where: bonds (distance) C4'-P energy: -61.870 bonds (distance) P-C4' energy: -57.587 flat angles C4'-P-C4' energy: -80.630 flat angles P-C4'-P energy: -45.336 tors. eta vs tors. theta energy: -60.967 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1222.036845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.036845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.036845 (E_RNA) where: Base-Base interactions energy: -662.085 where: short stacking energy: -278.780 Base-Backbone interact. energy: -2.053 local terms energy: -314.899013 where: bonds (distance) C4'-P energy: -55.237 bonds (distance) P-C4' energy: -61.318 flat angles C4'-P-C4' energy: -80.518 flat angles P-C4'-P energy: -34.495 tors. eta vs tors. theta energy: -83.331 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1909.139858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.139858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.739858 (E_RNA) where: Base-Base interactions energy: -1101.105 where: short stacking energy: -457.247 Base-Backbone interact. energy: -0.588 local terms energy: -505.047508 where: bonds (distance) C4'-P energy: -91.899 bonds (distance) P-C4' energy: -95.526 flat angles C4'-P-C4' energy: -103.201 flat angles P-C4'-P energy: -60.991 tors. eta vs tors. theta energy: -153.431 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1841.904447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.904447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.504447 (E_RNA) where: Base-Base interactions energy: -1075.612 where: short stacking energy: -468.230 Base-Backbone interact. energy: 0.014 local terms energy: -472.906586 where: bonds (distance) C4'-P energy: -85.226 bonds (distance) P-C4' energy: -83.638 flat angles C4'-P-C4' energy: -97.437 flat angles P-C4'-P energy: -63.622 tors. eta vs tors. theta energy: -142.983 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1773.790680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.790680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.790680 (E_RNA) where: Base-Base interactions energy: -1037.914 where: short stacking energy: -414.376 Base-Backbone interact. energy: -1.868 local terms energy: -464.008306 where: bonds (distance) C4'-P energy: -90.273 bonds (distance) P-C4' energy: -74.945 flat angles C4'-P-C4' energy: -94.169 flat angles P-C4'-P energy: -62.357 tors. eta vs tors. theta energy: -142.265 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1721.403005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.403005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.003005 (E_RNA) where: Base-Base interactions energy: -1000.100 where: short stacking energy: -421.047 Base-Backbone interact. energy: -2.633 local terms energy: -443.270151 where: bonds (distance) C4'-P energy: -81.583 bonds (distance) P-C4' energy: -75.996 flat angles C4'-P-C4' energy: -95.643 flat angles P-C4'-P energy: -55.105 tors. eta vs tors. theta energy: -134.942 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1678.124294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.124294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.924294 (E_RNA) where: Base-Base interactions energy: -955.740 where: short stacking energy: -405.645 Base-Backbone interact. energy: -1.558 local terms energy: -443.626167 where: bonds (distance) C4'-P energy: -83.360 bonds (distance) P-C4' energy: -75.778 flat angles C4'-P-C4' energy: -103.473 flat angles P-C4'-P energy: -59.349 tors. eta vs tors. theta energy: -121.667 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1616.674489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.674489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.274489 (E_RNA) where: Base-Base interactions energy: -951.447 where: short stacking energy: -377.456 Base-Backbone interact. energy: 0.862 local terms energy: -381.689532 where: bonds (distance) C4'-P energy: -80.979 bonds (distance) P-C4' energy: -62.954 flat angles C4'-P-C4' energy: -82.454 flat angles P-C4'-P energy: -47.973 tors. eta vs tors. theta energy: -107.330 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1533.080975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.080975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.280975 (E_RNA) where: Base-Base interactions energy: -852.924 where: short stacking energy: -363.656 Base-Backbone interact. energy: 7.802 local terms energy: -416.158752 where: bonds (distance) C4'-P energy: -68.050 bonds (distance) P-C4' energy: -82.232 flat angles C4'-P-C4' energy: -80.680 flat angles P-C4'-P energy: -64.470 tors. eta vs tors. theta energy: -120.727 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1291.944870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.944870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.944870 (E_RNA) where: Base-Base interactions energy: -696.170 where: short stacking energy: -251.632 Base-Backbone interact. energy: 4.157 local terms energy: -338.932038 where: bonds (distance) C4'-P energy: -85.948 bonds (distance) P-C4' energy: -73.913 flat angles C4'-P-C4' energy: -84.211 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -62.530 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1370.725810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.725810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.125810 (E_RNA) where: Base-Base interactions energy: -762.501 where: short stacking energy: -290.333 Base-Backbone interact. energy: 0.312 local terms energy: -352.936762 where: bonds (distance) C4'-P energy: -58.387 bonds (distance) P-C4' energy: -69.589 flat angles C4'-P-C4' energy: -83.429 flat angles P-C4'-P energy: -49.614 tors. eta vs tors. theta energy: -91.918 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1177.262279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.262279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.862279 (E_RNA) where: Base-Base interactions energy: -652.821 where: short stacking energy: -261.248 Base-Backbone interact. energy: 3.469 local terms energy: -297.510088 where: bonds (distance) C4'-P energy: -60.848 bonds (distance) P-C4' energy: -65.867 flat angles C4'-P-C4' energy: -68.181 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -68.093 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1886.347397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.347397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.547397 (E_RNA) where: Base-Base interactions energy: -1082.911 where: short stacking energy: -449.498 Base-Backbone interact. energy: -1.477 local terms energy: -503.159529 where: bonds (distance) C4'-P energy: -83.798 bonds (distance) P-C4' energy: -84.441 flat angles C4'-P-C4' energy: -103.714 flat angles P-C4'-P energy: -78.152 tors. eta vs tors. theta energy: -153.054 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1841.880446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.880446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.080446 (E_RNA) where: Base-Base interactions energy: -1050.743 where: short stacking energy: -447.764 Base-Backbone interact. energy: 0.139 local terms energy: -501.476450 where: bonds (distance) C4'-P energy: -90.619 bonds (distance) P-C4' energy: -91.385 flat angles C4'-P-C4' energy: -93.203 flat angles P-C4'-P energy: -69.208 tors. eta vs tors. theta energy: -157.061 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1777.456258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.456258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.256258 (E_RNA) where: Base-Base interactions energy: -1031.885 where: short stacking energy: -415.950 Base-Backbone interact. energy: -2.268 local terms energy: -484.102650 where: bonds (distance) C4'-P energy: -94.284 bonds (distance) P-C4' energy: -80.218 flat angles C4'-P-C4' energy: -99.248 flat angles P-C4'-P energy: -70.448 tors. eta vs tors. theta energy: -139.905 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1724.064748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.064748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.064748 (E_RNA) where: Base-Base interactions energy: -1011.748 where: short stacking energy: -419.130 Base-Backbone interact. energy: 1.822 local terms energy: -444.138946 where: bonds (distance) C4'-P energy: -84.213 bonds (distance) P-C4' energy: -64.050 flat angles C4'-P-C4' energy: -96.856 flat angles P-C4'-P energy: -61.465 tors. eta vs tors. theta energy: -137.555 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1701.008802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.008802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.208802 (E_RNA) where: Base-Base interactions energy: -954.905 where: short stacking energy: -416.867 Base-Backbone interact. energy: 1.062 local terms energy: -457.365843 where: bonds (distance) C4'-P energy: -76.121 bonds (distance) P-C4' energy: -79.297 flat angles C4'-P-C4' energy: -101.171 flat angles P-C4'-P energy: -59.777 tors. eta vs tors. theta energy: -141.000 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1602.853296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.853296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.053296 (E_RNA) where: Base-Base interactions energy: -895.087 where: short stacking energy: -356.595 Base-Backbone interact. energy: -0.181 local terms energy: -426.784727 where: bonds (distance) C4'-P energy: -82.135 bonds (distance) P-C4' energy: -73.355 flat angles C4'-P-C4' energy: -100.935 flat angles P-C4'-P energy: -51.603 tors. eta vs tors. theta energy: -118.757 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1578.924245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.924245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.124245 (E_RNA) where: Base-Base interactions energy: -863.919 where: short stacking energy: -378.957 Base-Backbone interact. energy: 0.938 local terms energy: -435.142926 where: bonds (distance) C4'-P energy: -69.735 bonds (distance) P-C4' energy: -86.718 flat angles C4'-P-C4' energy: -88.351 flat angles P-C4'-P energy: -60.891 tors. eta vs tors. theta energy: -129.448 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1370.806400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.806400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.006400 (E_RNA) where: Base-Base interactions energy: -755.585 where: short stacking energy: -299.353 Base-Backbone interact. energy: 1.541 local terms energy: -344.963056 where: bonds (distance) C4'-P energy: -72.405 bonds (distance) P-C4' energy: -67.693 flat angles C4'-P-C4' energy: -67.449 flat angles P-C4'-P energy: -46.120 tors. eta vs tors. theta energy: -91.296 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1374.789554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.789554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.389554 (E_RNA) where: Base-Base interactions energy: -754.597 where: short stacking energy: -320.995 Base-Backbone interact. energy: 6.661 local terms energy: -360.454178 where: bonds (distance) C4'-P energy: -69.877 bonds (distance) P-C4' energy: -75.661 flat angles C4'-P-C4' energy: -75.285 flat angles P-C4'-P energy: -42.162 tors. eta vs tors. theta energy: -97.469 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1217.085293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.085293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.685293 (E_RNA) where: Base-Base interactions energy: -672.860 where: short stacking energy: -277.433 Base-Backbone interact. energy: -0.380 local terms energy: -322.445585 where: bonds (distance) C4'-P energy: -82.263 bonds (distance) P-C4' energy: -60.006 flat angles C4'-P-C4' energy: -65.100 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -82.652 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1894.522121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.522121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.522121 (E_RNA) where: Base-Base interactions energy: -1072.086 where: short stacking energy: -461.277 Base-Backbone interact. energy: 4.927 local terms energy: -521.362818 where: bonds (distance) C4'-P energy: -99.416 bonds (distance) P-C4' energy: -97.218 flat angles C4'-P-C4' energy: -97.897 flat angles P-C4'-P energy: -77.241 tors. eta vs tors. theta energy: -149.592 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1853.201059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.201059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.601059 (E_RNA) where: Base-Base interactions energy: -1059.138 where: short stacking energy: -462.491 Base-Backbone interact. energy: -0.681 local terms energy: -501.782334 where: bonds (distance) C4'-P energy: -88.313 bonds (distance) P-C4' energy: -86.609 flat angles C4'-P-C4' energy: -93.163 flat angles P-C4'-P energy: -75.963 tors. eta vs tors. theta energy: -157.735 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1770.099861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.099861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.499861 (E_RNA) where: Base-Base interactions energy: -1026.040 where: short stacking energy: -417.873 Base-Backbone interact. energy: -2.885 local terms energy: -476.575096 where: bonds (distance) C4'-P energy: -97.354 bonds (distance) P-C4' energy: -74.697 flat angles C4'-P-C4' energy: -97.896 flat angles P-C4'-P energy: -65.392 tors. eta vs tors. theta energy: -141.237 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1725.866605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.866605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.866605 (E_RNA) where: Base-Base interactions energy: -1008.862 where: short stacking energy: -426.319 Base-Backbone interact. energy: 1.980 local terms energy: -439.983925 where: bonds (distance) C4'-P energy: -74.137 bonds (distance) P-C4' energy: -69.757 flat angles C4'-P-C4' energy: -96.344 flat angles P-C4'-P energy: -61.929 tors. eta vs tors. theta energy: -137.817 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1676.157056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.157056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.357056 (E_RNA) where: Base-Base interactions energy: -952.673 where: short stacking energy: -390.400 Base-Backbone interact. energy: -1.062 local terms energy: -441.621897 where: bonds (distance) C4'-P energy: -79.225 bonds (distance) P-C4' energy: -79.029 flat angles C4'-P-C4' energy: -91.800 flat angles P-C4'-P energy: -61.584 tors. eta vs tors. theta energy: -129.984 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1590.799799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.799799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.199799 (E_RNA) where: Base-Base interactions energy: -873.322 where: short stacking energy: -361.550 Base-Backbone interact. energy: -3.690 local terms energy: -431.187659 where: bonds (distance) C4'-P energy: -82.077 bonds (distance) P-C4' energy: -86.329 flat angles C4'-P-C4' energy: -85.305 flat angles P-C4'-P energy: -56.977 tors. eta vs tors. theta energy: -120.499 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1553.384680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.384680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.184680 (E_RNA) where: Base-Base interactions energy: -894.028 where: short stacking energy: -364.806 Base-Backbone interact. energy: -3.042 local terms energy: -379.115405 where: bonds (distance) C4'-P energy: -53.316 bonds (distance) P-C4' energy: -74.059 flat angles C4'-P-C4' energy: -87.172 flat angles P-C4'-P energy: -52.385 tors. eta vs tors. theta energy: -112.184 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1422.248686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.248686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.048686 (E_RNA) where: Base-Base interactions energy: -773.910 where: short stacking energy: -306.510 Base-Backbone interact. energy: -3.637 local terms energy: -376.501603 where: bonds (distance) C4'-P energy: -76.277 bonds (distance) P-C4' energy: -84.781 flat angles C4'-P-C4' energy: -82.139 flat angles P-C4'-P energy: -48.111 tors. eta vs tors. theta energy: -85.194 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1325.142584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.142584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.942584 (E_RNA) where: Base-Base interactions energy: -720.800 where: short stacking energy: -266.506 Base-Backbone interact. energy: 2.784 local terms energy: -347.926194 where: bonds (distance) C4'-P energy: -70.024 bonds (distance) P-C4' energy: -64.750 flat angles C4'-P-C4' energy: -75.485 flat angles P-C4'-P energy: -43.561 tors. eta vs tors. theta energy: -94.106 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1322.594668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.594668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.794668 (E_RNA) where: Base-Base interactions energy: -717.763 where: short stacking energy: -269.221 Base-Backbone interact. energy: -1.814 local terms energy: -322.217722 where: bonds (distance) C4'-P energy: -75.151 bonds (distance) P-C4' energy: -80.794 flat angles C4'-P-C4' energy: -58.440 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -75.081 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1889.094587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.094587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.094587 (E_RNA) where: Base-Base interactions energy: -1113.131 where: short stacking energy: -474.020 Base-Backbone interact. energy: -2.338 local terms energy: -485.625715 where: bonds (distance) C4'-P energy: -86.756 bonds (distance) P-C4' energy: -81.797 flat angles C4'-P-C4' energy: -95.214 flat angles P-C4'-P energy: -66.337 tors. eta vs tors. theta energy: -155.522 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1856.838571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.838571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.438571 (E_RNA) where: Base-Base interactions energy: -1064.121 where: short stacking energy: -467.612 Base-Backbone interact. energy: -0.782 local terms energy: -498.535105 where: bonds (distance) C4'-P energy: -81.159 bonds (distance) P-C4' energy: -95.936 flat angles C4'-P-C4' energy: -95.643 flat angles P-C4'-P energy: -74.506 tors. eta vs tors. theta energy: -151.292 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1796.517688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.517688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.717688 (E_RNA) where: Base-Base interactions energy: -1045.085 where: short stacking energy: -444.599 Base-Backbone interact. energy: -2.069 local terms energy: -459.563977 where: bonds (distance) C4'-P energy: -79.659 bonds (distance) P-C4' energy: -79.345 flat angles C4'-P-C4' energy: -94.506 flat angles P-C4'-P energy: -69.529 tors. eta vs tors. theta energy: -136.525 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1707.705656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.705656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.305656 (E_RNA) where: Base-Base interactions energy: -987.860 where: short stacking energy: -410.730 Base-Backbone interact. energy: -2.722 local terms energy: -459.723656 where: bonds (distance) C4'-P energy: -73.626 bonds (distance) P-C4' energy: -84.755 flat angles C4'-P-C4' energy: -97.537 flat angles P-C4'-P energy: -64.363 tors. eta vs tors. theta energy: -139.442 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1646.305844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.305844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.105844 (E_RNA) where: Base-Base interactions energy: -941.278 where: short stacking energy: -378.604 Base-Backbone interact. energy: -1.506 local terms energy: -417.321822 where: bonds (distance) C4'-P energy: -73.567 bonds (distance) P-C4' energy: -71.290 flat angles C4'-P-C4' energy: -96.243 flat angles P-C4'-P energy: -57.137 tors. eta vs tors. theta energy: -119.085 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1601.980669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.980669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.380669 (E_RNA) where: Base-Base interactions energy: -888.683 where: short stacking energy: -367.203 Base-Backbone interact. energy: 2.001 local terms energy: -432.698843 where: bonds (distance) C4'-P energy: -69.251 bonds (distance) P-C4' energy: -93.094 flat angles C4'-P-C4' energy: -94.268 flat angles P-C4'-P energy: -51.778 tors. eta vs tors. theta energy: -124.308 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1580.014383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.014383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.614383 (E_RNA) where: Base-Base interactions energy: -914.119 where: short stacking energy: -357.898 Base-Backbone interact. energy: -2.060 local terms energy: -406.435618 where: bonds (distance) C4'-P energy: -72.739 bonds (distance) P-C4' energy: -74.434 flat angles C4'-P-C4' energy: -80.331 flat angles P-C4'-P energy: -60.765 tors. eta vs tors. theta energy: -118.165 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1385.948620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.948620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.748620 (E_RNA) where: Base-Base interactions energy: -782.533 where: short stacking energy: -292.587 Base-Backbone interact. energy: -1.162 local terms energy: -334.054068 where: bonds (distance) C4'-P energy: -74.568 bonds (distance) P-C4' energy: -58.472 flat angles C4'-P-C4' energy: -65.029 flat angles P-C4'-P energy: -47.388 tors. eta vs tors. theta energy: -88.597 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1299.516966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.516966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.316966 (E_RNA) where: Base-Base interactions energy: -692.576 where: short stacking energy: -268.145 Base-Backbone interact. energy: 3.276 local terms energy: -351.016818 where: bonds (distance) C4'-P energy: -63.224 bonds (distance) P-C4' energy: -81.537 flat angles C4'-P-C4' energy: -73.272 flat angles P-C4'-P energy: -50.320 tors. eta vs tors. theta energy: -82.664 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1335.673847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.673847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.673847 (E_RNA) where: Base-Base interactions energy: -736.074 where: short stacking energy: -273.968 Base-Backbone interact. energy: 1.205 local terms energy: -357.805262 where: bonds (distance) C4'-P energy: -73.865 bonds (distance) P-C4' energy: -84.967 flat angles C4'-P-C4' energy: -67.664 flat angles P-C4'-P energy: -45.227 tors. eta vs tors. theta energy: -86.082 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1868.840167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.840167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.640167 (E_RNA) where: Base-Base interactions energy: -1055.084 where: short stacking energy: -452.448 Base-Backbone interact. energy: -0.512 local terms energy: -518.044891 where: bonds (distance) C4'-P energy: -81.581 bonds (distance) P-C4' energy: -106.725 flat angles C4'-P-C4' energy: -105.159 flat angles P-C4'-P energy: -70.954 tors. eta vs tors. theta energy: -153.625 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1803.608775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.608775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.808775 (E_RNA) where: Base-Base interactions energy: -1041.353 where: short stacking energy: -445.070 Base-Backbone interact. energy: -0.926 local terms energy: -480.529862 where: bonds (distance) C4'-P energy: -90.835 bonds (distance) P-C4' energy: -95.585 flat angles C4'-P-C4' energy: -93.087 flat angles P-C4'-P energy: -56.455 tors. eta vs tors. theta energy: -144.568 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1823.823061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.823061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.223061 (E_RNA) where: Base-Base interactions energy: -1013.586 where: short stacking energy: -428.182 Base-Backbone interact. energy: -1.070 local terms energy: -499.566598 where: bonds (distance) C4'-P energy: -92.240 bonds (distance) P-C4' energy: -87.305 flat angles C4'-P-C4' energy: -106.591 flat angles P-C4'-P energy: -65.564 tors. eta vs tors. theta energy: -147.866 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1730.428810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.428810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.428810 (E_RNA) where: Base-Base interactions energy: -1000.970 where: short stacking energy: -399.449 Base-Backbone interact. energy: -0.544 local terms energy: -467.914636 where: bonds (distance) C4'-P energy: -87.703 bonds (distance) P-C4' energy: -87.791 flat angles C4'-P-C4' energy: -85.722 flat angles P-C4'-P energy: -73.391 tors. eta vs tors. theta energy: -133.308 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1638.080130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.080130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.480130 (E_RNA) where: Base-Base interactions energy: -917.291 where: short stacking energy: -380.966 Base-Backbone interact. energy: 0.126 local terms energy: -429.314290 where: bonds (distance) C4'-P energy: -69.430 bonds (distance) P-C4' energy: -77.252 flat angles C4'-P-C4' energy: -96.176 flat angles P-C4'-P energy: -65.152 tors. eta vs tors. theta energy: -121.304 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1613.001723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.001723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.801723 (E_RNA) where: Base-Base interactions energy: -898.332 where: short stacking energy: -378.205 Base-Backbone interact. energy: 1.707 local terms energy: -439.176439 where: bonds (distance) C4'-P energy: -86.054 bonds (distance) P-C4' energy: -65.215 flat angles C4'-P-C4' energy: -95.854 flat angles P-C4'-P energy: -63.472 tors. eta vs tors. theta energy: -128.582 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1513.037028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.037028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.437028 (E_RNA) where: Base-Base interactions energy: -845.518 where: short stacking energy: -355.834 Base-Backbone interact. energy: -0.719 local terms energy: -393.199626 where: bonds (distance) C4'-P energy: -70.850 bonds (distance) P-C4' energy: -76.312 flat angles C4'-P-C4' energy: -89.707 flat angles P-C4'-P energy: -48.368 tors. eta vs tors. theta energy: -107.962 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1419.454894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.454894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.654894 (E_RNA) where: Base-Base interactions energy: -779.369 where: short stacking energy: -298.215 Base-Backbone interact. energy: 3.884 local terms energy: -363.170122 where: bonds (distance) C4'-P energy: -75.599 bonds (distance) P-C4' energy: -72.557 flat angles C4'-P-C4' energy: -76.293 flat angles P-C4'-P energy: -51.131 tors. eta vs tors. theta energy: -87.590 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1310.105044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.105044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.505044 (E_RNA) where: Base-Base interactions energy: -711.724 where: short stacking energy: -281.703 Base-Backbone interact. energy: -0.931 local terms energy: -341.849903 where: bonds (distance) C4'-P energy: -73.563 bonds (distance) P-C4' energy: -57.129 flat angles C4'-P-C4' energy: -68.818 flat angles P-C4'-P energy: -51.808 tors. eta vs tors. theta energy: -90.531 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1271.655090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.655090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.055090 (E_RNA) where: Base-Base interactions energy: -690.668 where: short stacking energy: -272.774 Base-Backbone interact. energy: 3.490 local terms energy: -319.877194 where: bonds (distance) C4'-P energy: -80.695 bonds (distance) P-C4' energy: -66.896 flat angles C4'-P-C4' energy: -59.586 flat angles P-C4'-P energy: -45.140 tors. eta vs tors. theta energy: -67.561 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1867.219795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.219795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.219795 (E_RNA) where: Base-Base interactions energy: -1096.501 where: short stacking energy: -462.874 Base-Backbone interact. energy: 4.510 local terms energy: -496.228736 where: bonds (distance) C4'-P energy: -93.572 bonds (distance) P-C4' energy: -92.317 flat angles C4'-P-C4' energy: -94.173 flat angles P-C4'-P energy: -62.397 tors. eta vs tors. theta energy: -153.770 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1815.021296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.021296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.621296 (E_RNA) where: Base-Base interactions energy: -1055.971 where: short stacking energy: -439.710 Base-Backbone interact. energy: 2.249 local terms energy: -476.899910 where: bonds (distance) C4'-P energy: -71.614 bonds (distance) P-C4' energy: -91.421 flat angles C4'-P-C4' energy: -100.859 flat angles P-C4'-P energy: -63.161 tors. eta vs tors. theta energy: -149.845 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1802.793495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.793495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.593495 (E_RNA) where: Base-Base interactions energy: -1021.714 where: short stacking energy: -406.495 Base-Backbone interact. energy: 3.024 local terms energy: -479.904097 where: bonds (distance) C4'-P energy: -89.503 bonds (distance) P-C4' energy: -92.913 flat angles C4'-P-C4' energy: -103.225 flat angles P-C4'-P energy: -64.023 tors. eta vs tors. theta energy: -130.241 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1750.885640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.885640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.685640 (E_RNA) where: Base-Base interactions energy: -1029.716 where: short stacking energy: -440.224 Base-Backbone interact. energy: -1.176 local terms energy: -460.794020 where: bonds (distance) C4'-P energy: -68.633 bonds (distance) P-C4' energy: -84.437 flat angles C4'-P-C4' energy: -94.726 flat angles P-C4'-P energy: -70.813 tors. eta vs tors. theta energy: -142.184 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1649.587262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.587262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.787262 (E_RNA) where: Base-Base interactions energy: -932.387 where: short stacking energy: -401.320 Base-Backbone interact. energy: -0.294 local terms energy: -427.107193 where: bonds (distance) C4'-P energy: -76.404 bonds (distance) P-C4' energy: -80.011 flat angles C4'-P-C4' energy: -88.986 flat angles P-C4'-P energy: -52.390 tors. eta vs tors. theta energy: -129.317 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1613.133349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.133349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.733349 (E_RNA) where: Base-Base interactions energy: -951.723 where: short stacking energy: -384.572 Base-Backbone interact. energy: -1.405 local terms energy: -384.605866 where: bonds (distance) C4'-P energy: -70.339 bonds (distance) P-C4' energy: -65.985 flat angles C4'-P-C4' energy: -70.475 flat angles P-C4'-P energy: -50.971 tors. eta vs tors. theta energy: -126.835 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1569.265294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.265294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.065294 (E_RNA) where: Base-Base interactions energy: -901.282 where: short stacking energy: -351.588 Base-Backbone interact. energy: -2.133 local terms energy: -388.650829 where: bonds (distance) C4'-P energy: -67.627 bonds (distance) P-C4' energy: -77.086 flat angles C4'-P-C4' energy: -82.899 flat angles P-C4'-P energy: -45.499 tors. eta vs tors. theta energy: -115.540 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1420.157280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.157280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.757280 (E_RNA) where: Base-Base interactions energy: -794.913 where: short stacking energy: -295.546 Base-Backbone interact. energy: 6.114 local terms energy: -373.958470 where: bonds (distance) C4'-P energy: -79.875 bonds (distance) P-C4' energy: -71.599 flat angles C4'-P-C4' energy: -76.520 flat angles P-C4'-P energy: -53.219 tors. eta vs tors. theta energy: -92.746 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1289.226986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.226986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.226986 (E_RNA) where: Base-Base interactions energy: -697.472 where: short stacking energy: -266.370 Base-Backbone interact. energy: -3.040 local terms energy: -345.715096 where: bonds (distance) C4'-P energy: -69.261 bonds (distance) P-C4' energy: -67.873 flat angles C4'-P-C4' energy: -77.294 flat angles P-C4'-P energy: -54.256 tors. eta vs tors. theta energy: -77.030 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1325.492191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.492191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.092191 (E_RNA) where: Base-Base interactions energy: -711.295 where: short stacking energy: -270.264 Base-Backbone interact. energy: 0.557 local terms energy: -348.354287 where: bonds (distance) C4'-P energy: -56.324 bonds (distance) P-C4' energy: -77.401 flat angles C4'-P-C4' energy: -79.266 flat angles P-C4'-P energy: -50.402 tors. eta vs tors. theta energy: -84.961 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1889.220985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.220985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.220985 (E_RNA) where: Base-Base interactions energy: -1097.307 where: short stacking energy: -469.059 Base-Backbone interact. energy: -0.273 local terms energy: -494.640912 where: bonds (distance) C4'-P energy: -77.711 bonds (distance) P-C4' energy: -94.764 flat angles C4'-P-C4' energy: -99.543 flat angles P-C4'-P energy: -71.455 tors. eta vs tors. theta energy: -151.167 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1835.158596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.158596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.158596 (E_RNA) where: Base-Base interactions energy: -1061.511 where: short stacking energy: -446.093 Base-Backbone interact. energy: -1.443 local terms energy: -484.205043 where: bonds (distance) C4'-P energy: -84.480 bonds (distance) P-C4' energy: -80.426 flat angles C4'-P-C4' energy: -101.136 flat angles P-C4'-P energy: -69.164 tors. eta vs tors. theta energy: -148.999 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1838.323869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.323869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.123869 (E_RNA) where: Base-Base interactions energy: -1058.457 where: short stacking energy: -438.356 Base-Backbone interact. energy: 0.885 local terms energy: -476.551561 where: bonds (distance) C4'-P energy: -83.693 bonds (distance) P-C4' energy: -83.883 flat angles C4'-P-C4' energy: -99.098 flat angles P-C4'-P energy: -63.229 tors. eta vs tors. theta energy: -146.648 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1715.343520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.343520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.343520 (E_RNA) where: Base-Base interactions energy: -1003.018 where: short stacking energy: -398.942 Base-Backbone interact. energy: -0.644 local terms energy: -459.681251 where: bonds (distance) C4'-P energy: -75.067 bonds (distance) P-C4' energy: -80.229 flat angles C4'-P-C4' energy: -102.184 flat angles P-C4'-P energy: -67.065 tors. eta vs tors. theta energy: -135.136 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1705.200404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.200404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.800404 (E_RNA) where: Base-Base interactions energy: -960.505 where: short stacking energy: -430.794 Base-Backbone interact. energy: -1.278 local terms energy: -450.017447 where: bonds (distance) C4'-P energy: -84.891 bonds (distance) P-C4' energy: -77.211 flat angles C4'-P-C4' energy: -93.828 flat angles P-C4'-P energy: -59.559 tors. eta vs tors. theta energy: -134.528 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1612.035558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.035558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.835558 (E_RNA) where: Base-Base interactions energy: -917.568 where: short stacking energy: -354.730 Base-Backbone interact. energy: 4.261 local terms energy: -412.528274 where: bonds (distance) C4'-P energy: -74.901 bonds (distance) P-C4' energy: -78.816 flat angles C4'-P-C4' energy: -85.823 flat angles P-C4'-P energy: -52.071 tors. eta vs tors. theta energy: -120.918 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1582.199474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.199474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.199474 (E_RNA) where: Base-Base interactions energy: -888.511 where: short stacking energy: -367.327 Base-Backbone interact. energy: 0.401 local terms energy: -415.089780 where: bonds (distance) C4'-P energy: -84.438 bonds (distance) P-C4' energy: -63.358 flat angles C4'-P-C4' energy: -83.136 flat angles P-C4'-P energy: -54.953 tors. eta vs tors. theta energy: -129.204 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1446.134084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.134084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.934084 (E_RNA) where: Base-Base interactions energy: -797.110 where: short stacking energy: -301.761 Base-Backbone interact. energy: 2.746 local terms energy: -365.569490 where: bonds (distance) C4'-P energy: -77.666 bonds (distance) P-C4' energy: -72.634 flat angles C4'-P-C4' energy: -69.274 flat angles P-C4'-P energy: -53.712 tors. eta vs tors. theta energy: -92.284 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1257.026985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.026985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.026985 (E_RNA) where: Base-Base interactions energy: -690.799 where: short stacking energy: -260.062 Base-Backbone interact. energy: -1.145 local terms energy: -313.082403 where: bonds (distance) C4'-P energy: -78.345 bonds (distance) P-C4' energy: -63.129 flat angles C4'-P-C4' energy: -68.082 flat angles P-C4'-P energy: -35.479 tors. eta vs tors. theta energy: -68.047 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1249.105772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.105772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.305772 (E_RNA) where: Base-Base interactions energy: -656.910 where: short stacking energy: -254.203 Base-Backbone interact. energy: 0.279 local terms energy: -338.675252 where: bonds (distance) C4'-P energy: -59.574 bonds (distance) P-C4' energy: -72.201 flat angles C4'-P-C4' energy: -73.479 flat angles P-C4'-P energy: -57.282 tors. eta vs tors. theta energy: -76.140 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1889.835008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.835008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.835008 (E_RNA) where: Base-Base interactions energy: -1085.483 where: short stacking energy: -458.693 Base-Backbone interact. energy: -1.588 local terms energy: -505.764410 where: bonds (distance) C4'-P energy: -89.487 bonds (distance) P-C4' energy: -95.855 flat angles C4'-P-C4' energy: -103.952 flat angles P-C4'-P energy: -62.828 tors. eta vs tors. theta energy: -153.642 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1851.302127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.302127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.302127 (E_RNA) where: Base-Base interactions energy: -1062.652 where: short stacking energy: -464.191 Base-Backbone interact. energy: -3.081 local terms energy: -479.569056 where: bonds (distance) C4'-P energy: -78.352 bonds (distance) P-C4' energy: -88.769 flat angles C4'-P-C4' energy: -97.220 flat angles P-C4'-P energy: -63.021 tors. eta vs tors. theta energy: -152.207 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1846.977200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.977200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.577200 (E_RNA) where: Base-Base interactions energy: -1062.432 where: short stacking energy: -435.440 Base-Backbone interact. energy: -1.439 local terms energy: -498.706239 where: bonds (distance) C4'-P energy: -86.573 bonds (distance) P-C4' energy: -90.294 flat angles C4'-P-C4' energy: -100.630 flat angles P-C4'-P energy: -74.048 tors. eta vs tors. theta energy: -147.161 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1746.835347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.835347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.635347 (E_RNA) where: Base-Base interactions energy: -1027.478 where: short stacking energy: -410.024 Base-Backbone interact. energy: -0.135 local terms energy: -451.022402 where: bonds (distance) C4'-P energy: -61.394 bonds (distance) P-C4' energy: -90.171 flat angles C4'-P-C4' energy: -94.630 flat angles P-C4'-P energy: -63.034 tors. eta vs tors. theta energy: -141.793 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1677.108449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.108449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.508449 (E_RNA) where: Base-Base interactions energy: -987.064 where: short stacking energy: -405.830 Base-Backbone interact. energy: 2.938 local terms energy: -428.382732 where: bonds (distance) C4'-P energy: -77.141 bonds (distance) P-C4' energy: -79.211 flat angles C4'-P-C4' energy: -87.084 flat angles P-C4'-P energy: -56.727 tors. eta vs tors. theta energy: -128.220 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1645.455157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.455157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.255157 (E_RNA) where: Base-Base interactions energy: -934.325 where: short stacking energy: -387.672 Base-Backbone interact. energy: 1.124 local terms energy: -435.054096 where: bonds (distance) C4'-P energy: -68.431 bonds (distance) P-C4' energy: -71.563 flat angles C4'-P-C4' energy: -95.499 flat angles P-C4'-P energy: -64.716 tors. eta vs tors. theta energy: -134.846 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1625.968685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.968685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.568685 (E_RNA) where: Base-Base interactions energy: -932.347 where: short stacking energy: -376.279 Base-Backbone interact. energy: 3.904 local terms energy: -440.126067 where: bonds (distance) C4'-P energy: -80.585 bonds (distance) P-C4' energy: -79.540 flat angles C4'-P-C4' energy: -93.899 flat angles P-C4'-P energy: -63.311 tors. eta vs tors. theta energy: -122.791 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1429.293329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.293329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.893330 (E_RNA) where: Base-Base interactions energy: -799.335 where: short stacking energy: -299.735 Base-Backbone interact. energy: 3.772 local terms energy: -358.330447 where: bonds (distance) C4'-P energy: -61.751 bonds (distance) P-C4' energy: -71.668 flat angles C4'-P-C4' energy: -76.717 flat angles P-C4'-P energy: -54.918 tors. eta vs tors. theta energy: -93.276 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1335.613799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.613799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.013799 (E_RNA) where: Base-Base interactions energy: -748.046 where: short stacking energy: -285.884 Base-Backbone interact. energy: -0.330 local terms energy: -349.637804 where: bonds (distance) C4'-P energy: -76.937 bonds (distance) P-C4' energy: -72.210 flat angles C4'-P-C4' energy: -83.729 flat angles P-C4'-P energy: -41.410 tors. eta vs tors. theta energy: -75.351 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1248.390261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.390261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.190261 (E_RNA) where: Base-Base interactions energy: -672.490 where: short stacking energy: -261.036 Base-Backbone interact. energy: 1.341 local terms energy: -336.040870 where: bonds (distance) C4'-P energy: -65.941 bonds (distance) P-C4' energy: -76.016 flat angles C4'-P-C4' energy: -80.568 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -79.826 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1876.593290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.593290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.993290 (E_RNA) where: Base-Base interactions energy: -1072.552 where: short stacking energy: -456.940 Base-Backbone interact. energy: 0.116 local terms energy: -503.556680 where: bonds (distance) C4'-P energy: -87.024 bonds (distance) P-C4' energy: -81.451 flat angles C4'-P-C4' energy: -104.667 flat angles P-C4'-P energy: -79.007 tors. eta vs tors. theta energy: -151.407 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1860.122841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.122841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.122841 (E_RNA) where: Base-Base interactions energy: -1075.147 where: short stacking energy: -460.128 Base-Backbone interact. energy: -0.480 local terms energy: -496.495614 where: bonds (distance) C4'-P energy: -83.706 bonds (distance) P-C4' energy: -92.235 flat angles C4'-P-C4' energy: -99.357 flat angles P-C4'-P energy: -73.594 tors. eta vs tors. theta energy: -147.604 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1802.852433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.852433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.052433 (E_RNA) where: Base-Base interactions energy: -1059.676 where: short stacking energy: -450.700 Base-Backbone interact. energy: -0.858 local terms energy: -479.517651 where: bonds (distance) C4'-P energy: -97.772 bonds (distance) P-C4' energy: -85.566 flat angles C4'-P-C4' energy: -95.577 flat angles P-C4'-P energy: -52.224 tors. eta vs tors. theta energy: -148.378 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1735.350052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.350052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.750052 (E_RNA) where: Base-Base interactions energy: -1037.250 where: short stacking energy: -412.005 Base-Backbone interact. energy: -0.634 local terms energy: -441.866300 where: bonds (distance) C4'-P energy: -69.913 bonds (distance) P-C4' energy: -80.595 flat angles C4'-P-C4' energy: -89.658 flat angles P-C4'-P energy: -66.281 tors. eta vs tors. theta energy: -135.420 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1638.692369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.692369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.092369 (E_RNA) where: Base-Base interactions energy: -960.584 where: short stacking energy: -360.111 Base-Backbone interact. energy: -0.023 local terms energy: -404.484780 where: bonds (distance) C4'-P energy: -70.625 bonds (distance) P-C4' energy: -74.498 flat angles C4'-P-C4' energy: -87.120 flat angles P-C4'-P energy: -55.488 tors. eta vs tors. theta energy: -116.754 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1620.418662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.418662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.618662 (E_RNA) where: Base-Base interactions energy: -906.791 where: short stacking energy: -388.173 Base-Backbone interact. energy: 0.316 local terms energy: -442.143585 where: bonds (distance) C4'-P energy: -72.614 bonds (distance) P-C4' energy: -90.045 flat angles C4'-P-C4' energy: -93.494 flat angles P-C4'-P energy: -63.941 tors. eta vs tors. theta energy: -122.049 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1623.738295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.738295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.338295 (E_RNA) where: Base-Base interactions energy: -928.096 where: short stacking energy: -351.400 Base-Backbone interact. energy: -0.338 local terms energy: -410.903640 where: bonds (distance) C4'-P energy: -74.674 bonds (distance) P-C4' energy: -78.409 flat angles C4'-P-C4' energy: -79.701 flat angles P-C4'-P energy: -46.772 tors. eta vs tors. theta energy: -131.348 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1432.065568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.065568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.665568 (E_RNA) where: Base-Base interactions energy: -768.282 where: short stacking energy: -318.745 Base-Backbone interact. energy: -1.654 local terms energy: -377.729544 where: bonds (distance) C4'-P energy: -72.130 bonds (distance) P-C4' energy: -77.865 flat angles C4'-P-C4' energy: -68.644 flat angles P-C4'-P energy: -59.915 tors. eta vs tors. theta energy: -99.176 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1287.203666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.203666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.203666 (E_RNA) where: Base-Base interactions energy: -703.452 where: short stacking energy: -259.873 Base-Backbone interact. energy: 0.654 local terms energy: -341.405860 where: bonds (distance) C4'-P energy: -67.799 bonds (distance) P-C4' energy: -88.420 flat angles C4'-P-C4' energy: -65.357 flat angles P-C4'-P energy: -46.764 tors. eta vs tors. theta energy: -73.066 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1268.067122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.067122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.467122 (E_RNA) where: Base-Base interactions energy: -677.307 where: short stacking energy: -247.065 Base-Backbone interact. energy: -0.179 local terms energy: -316.981280 where: bonds (distance) C4'-P energy: -54.239 bonds (distance) P-C4' energy: -79.049 flat angles C4'-P-C4' energy: -82.905 flat angles P-C4'-P energy: -43.450 tors. eta vs tors. theta energy: -57.339 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1883.659437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.659437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.659437 (E_RNA) where: Base-Base interactions energy: -1072.577 where: short stacking energy: -473.296 Base-Backbone interact. energy: -0.672 local terms energy: -504.410546 where: bonds (distance) C4'-P energy: -88.658 bonds (distance) P-C4' energy: -89.344 flat angles C4'-P-C4' energy: -105.091 flat angles P-C4'-P energy: -66.307 tors. eta vs tors. theta energy: -155.010 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1847.829149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.829149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.029149 (E_RNA) where: Base-Base interactions energy: -1073.453 where: short stacking energy: -458.840 Base-Backbone interact. energy: 2.171 local terms energy: -495.746885 where: bonds (distance) C4'-P energy: -82.678 bonds (distance) P-C4' energy: -92.633 flat angles C4'-P-C4' energy: -98.222 flat angles P-C4'-P energy: -73.965 tors. eta vs tors. theta energy: -148.249 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1797.522514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.522514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.722514 (E_RNA) where: Base-Base interactions energy: -1069.496 where: short stacking energy: -452.975 Base-Backbone interact. energy: -1.085 local terms energy: -464.141148 where: bonds (distance) C4'-P energy: -76.885 bonds (distance) P-C4' energy: -84.596 flat angles C4'-P-C4' energy: -90.940 flat angles P-C4'-P energy: -61.996 tors. eta vs tors. theta energy: -149.724 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1751.011801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.011801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.211801 (E_RNA) where: Base-Base interactions energy: -1001.120 where: short stacking energy: -414.919 Base-Backbone interact. energy: 0.094 local terms energy: -460.186393 where: bonds (distance) C4'-P energy: -75.368 bonds (distance) P-C4' energy: -77.966 flat angles C4'-P-C4' energy: -92.961 flat angles P-C4'-P energy: -68.495 tors. eta vs tors. theta energy: -145.395 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1649.534215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.534215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.334215 (E_RNA) where: Base-Base interactions energy: -918.627 where: short stacking energy: -369.958 Base-Backbone interact. energy: -0.837 local terms energy: -434.870671 where: bonds (distance) C4'-P energy: -72.537 bonds (distance) P-C4' energy: -88.173 flat angles C4'-P-C4' energy: -87.778 flat angles P-C4'-P energy: -62.789 tors. eta vs tors. theta energy: -123.593 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1677.231255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.231255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.831255 (E_RNA) where: Base-Base interactions energy: -946.803 where: short stacking energy: -402.684 Base-Backbone interact. energy: -2.800 local terms energy: -434.227795 where: bonds (distance) C4'-P energy: -77.621 bonds (distance) P-C4' energy: -74.066 flat angles C4'-P-C4' energy: -92.030 flat angles P-C4'-P energy: -61.489 tors. eta vs tors. theta energy: -129.022 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1601.019798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.019798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.019798 (E_RNA) where: Base-Base interactions energy: -887.987 where: short stacking energy: -357.425 Base-Backbone interact. energy: -0.930 local terms energy: -424.103456 where: bonds (distance) C4'-P energy: -80.964 bonds (distance) P-C4' energy: -73.203 flat angles C4'-P-C4' energy: -86.743 flat angles P-C4'-P energy: -59.076 tors. eta vs tors. theta energy: -124.118 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1452.163888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.163888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.363888 (E_RNA) where: Base-Base interactions energy: -826.428 where: short stacking energy: -309.837 Base-Backbone interact. energy: 1.475 local terms energy: -355.410909 where: bonds (distance) C4'-P energy: -72.978 bonds (distance) P-C4' energy: -82.891 flat angles C4'-P-C4' energy: -78.222 flat angles P-C4'-P energy: -39.086 tors. eta vs tors. theta energy: -82.235 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1290.100578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.100578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.100578 (E_RNA) where: Base-Base interactions energy: -696.590 where: short stacking energy: -274.444 Base-Backbone interact. energy: 4.385 local terms energy: -336.895603 where: bonds (distance) C4'-P energy: -72.154 bonds (distance) P-C4' energy: -73.307 flat angles C4'-P-C4' energy: -76.894 flat angles P-C4'-P energy: -39.470 tors. eta vs tors. theta energy: -75.070 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1238.978405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.978405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.778405 (E_RNA) where: Base-Base interactions energy: -698.608 where: short stacking energy: -258.901 Base-Backbone interact. energy: 0.049 local terms energy: -290.218862 where: bonds (distance) C4'-P energy: -60.217 bonds (distance) P-C4' energy: -52.455 flat angles C4'-P-C4' energy: -58.686 flat angles P-C4'-P energy: -40.605 tors. eta vs tors. theta energy: -78.256 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1886.088672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.088672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.088672 (E_RNA) where: Base-Base interactions energy: -1099.459 where: short stacking energy: -467.172 Base-Backbone interact. energy: -0.066 local terms energy: -489.563544 where: bonds (distance) C4'-P energy: -80.066 bonds (distance) P-C4' energy: -94.891 flat angles C4'-P-C4' energy: -101.768 flat angles P-C4'-P energy: -59.075 tors. eta vs tors. theta energy: -153.763 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1835.862666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.862666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.862666 (E_RNA) where: Base-Base interactions energy: -1063.424 where: short stacking energy: -433.975 Base-Backbone interact. energy: -0.461 local terms energy: -483.977413 where: bonds (distance) C4'-P energy: -90.958 bonds (distance) P-C4' energy: -82.028 flat angles C4'-P-C4' energy: -94.775 flat angles P-C4'-P energy: -65.129 tors. eta vs tors. theta energy: -151.087 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1810.454456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.454456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.454456 (E_RNA) where: Base-Base interactions energy: -1054.323 where: short stacking energy: -446.088 Base-Backbone interact. energy: 0.152 local terms energy: -486.283874 where: bonds (distance) C4'-P energy: -92.655 bonds (distance) P-C4' energy: -81.851 flat angles C4'-P-C4' energy: -100.462 flat angles P-C4'-P energy: -60.894 tors. eta vs tors. theta energy: -150.422 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1756.989779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.989779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.789779 (E_RNA) where: Base-Base interactions energy: -1010.608 where: short stacking energy: -422.063 Base-Backbone interact. energy: -2.529 local terms energy: -448.653458 where: bonds (distance) C4'-P energy: -82.509 bonds (distance) P-C4' energy: -82.114 flat angles C4'-P-C4' energy: -95.760 flat angles P-C4'-P energy: -46.770 tors. eta vs tors. theta energy: -141.501 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1652.966049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.966049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.766049 (E_RNA) where: Base-Base interactions energy: -943.727 where: short stacking energy: -370.494 Base-Backbone interact. energy: -0.563 local terms energy: -413.476882 where: bonds (distance) C4'-P energy: -72.313 bonds (distance) P-C4' energy: -82.754 flat angles C4'-P-C4' energy: -89.098 flat angles P-C4'-P energy: -51.113 tors. eta vs tors. theta energy: -118.200 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1641.195683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.195683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.995683 (E_RNA) where: Base-Base interactions energy: -910.909 where: short stacking energy: -376.766 Base-Backbone interact. energy: 0.620 local terms energy: -444.706059 where: bonds (distance) C4'-P energy: -75.156 bonds (distance) P-C4' energy: -71.836 flat angles C4'-P-C4' energy: -89.085 flat angles P-C4'-P energy: -69.813 tors. eta vs tors. theta energy: -138.815 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1610.188266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.188266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.188266 (E_RNA) where: Base-Base interactions energy: -932.135 where: short stacking energy: -387.151 Base-Backbone interact. energy: -0.600 local terms energy: -416.453202 where: bonds (distance) C4'-P energy: -75.216 bonds (distance) P-C4' energy: -68.761 flat angles C4'-P-C4' energy: -89.564 flat angles P-C4'-P energy: -59.089 tors. eta vs tors. theta energy: -123.823 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1396.893376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.893376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.893376 (E_RNA) where: Base-Base interactions energy: -786.138 where: short stacking energy: -332.357 Base-Backbone interact. energy: 0.009 local terms energy: -367.763851 where: bonds (distance) C4'-P energy: -76.396 bonds (distance) P-C4' energy: -79.010 flat angles C4'-P-C4' energy: -77.433 flat angles P-C4'-P energy: -44.771 tors. eta vs tors. theta energy: -90.154 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1353.150546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.150546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.350546 (E_RNA) where: Base-Base interactions energy: -735.493 where: short stacking energy: -272.165 Base-Backbone interact. energy: 0.022 local terms energy: -363.879185 where: bonds (distance) C4'-P energy: -68.003 bonds (distance) P-C4' energy: -84.263 flat angles C4'-P-C4' energy: -85.770 flat angles P-C4'-P energy: -54.912 tors. eta vs tors. theta energy: -70.931 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1268.583250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.583250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.783250 (E_RNA) where: Base-Base interactions energy: -685.509 where: short stacking energy: -249.608 Base-Backbone interact. energy: -1.073 local terms energy: -328.201797 where: bonds (distance) C4'-P energy: -67.963 bonds (distance) P-C4' energy: -64.898 flat angles C4'-P-C4' energy: -89.015 flat angles P-C4'-P energy: -36.550 tors. eta vs tors. theta energy: -69.776 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1885.313686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.313686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.313686 (E_RNA) where: Base-Base interactions energy: -1089.013 where: short stacking energy: -449.768 Base-Backbone interact. energy: -1.222 local terms energy: -489.078598 where: bonds (distance) C4'-P energy: -93.689 bonds (distance) P-C4' energy: -76.528 flat angles C4'-P-C4' energy: -101.810 flat angles P-C4'-P energy: -73.001 tors. eta vs tors. theta energy: -144.050 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1836.273303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.273303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.673303 (E_RNA) where: Base-Base interactions energy: -1064.056 where: short stacking energy: -445.188 Base-Backbone interact. energy: 1.333 local terms energy: -490.950150 where: bonds (distance) C4'-P energy: -97.094 bonds (distance) P-C4' energy: -81.329 flat angles C4'-P-C4' energy: -98.542 flat angles P-C4'-P energy: -71.132 tors. eta vs tors. theta energy: -142.853 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1827.368997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.368997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.368997 (E_RNA) where: Base-Base interactions energy: -1077.661 where: short stacking energy: -461.295 Base-Backbone interact. energy: 3.862 local terms energy: -474.570486 where: bonds (distance) C4'-P energy: -65.627 bonds (distance) P-C4' energy: -87.498 flat angles C4'-P-C4' energy: -93.120 flat angles P-C4'-P energy: -79.559 tors. eta vs tors. theta energy: -148.766 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1796.466130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.466130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.466130 (E_RNA) where: Base-Base interactions energy: -1058.990 where: short stacking energy: -437.558 Base-Backbone interact. energy: -1.734 local terms energy: -474.741307 where: bonds (distance) C4'-P energy: -87.608 bonds (distance) P-C4' energy: -82.222 flat angles C4'-P-C4' energy: -92.018 flat angles P-C4'-P energy: -65.465 tors. eta vs tors. theta energy: -147.428 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1605.413813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.413813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.413813 (E_RNA) where: Base-Base interactions energy: -905.880 where: short stacking energy: -346.069 Base-Backbone interact. energy: -2.667 local terms energy: -417.867338 where: bonds (distance) C4'-P energy: -86.018 bonds (distance) P-C4' energy: -81.880 flat angles C4'-P-C4' energy: -95.739 flat angles P-C4'-P energy: -51.222 tors. eta vs tors. theta energy: -103.009 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1651.766038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.766038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.766038 (E_RNA) where: Base-Base interactions energy: -955.689 where: short stacking energy: -410.656 Base-Backbone interact. energy: -0.713 local terms energy: -416.363919 where: bonds (distance) C4'-P energy: -63.406 bonds (distance) P-C4' energy: -68.881 flat angles C4'-P-C4' energy: -93.277 flat angles P-C4'-P energy: -63.250 tors. eta vs tors. theta energy: -127.550 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1607.169806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.169806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.769806 (E_RNA) where: Base-Base interactions energy: -903.764 where: short stacking energy: -370.091 Base-Backbone interact. energy: -1.514 local terms energy: -417.492175 where: bonds (distance) C4'-P energy: -72.922 bonds (distance) P-C4' energy: -86.581 flat angles C4'-P-C4' energy: -83.623 flat angles P-C4'-P energy: -51.728 tors. eta vs tors. theta energy: -122.639 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1362.317904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.317904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.317904 (E_RNA) where: Base-Base interactions energy: -734.244 where: short stacking energy: -284.376 Base-Backbone interact. energy: -2.044 local terms energy: -365.029927 where: bonds (distance) C4'-P energy: -69.078 bonds (distance) P-C4' energy: -67.901 flat angles C4'-P-C4' energy: -83.347 flat angles P-C4'-P energy: -50.655 tors. eta vs tors. theta energy: -94.050 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1312.688793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.688793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.488793 (E_RNA) where: Base-Base interactions energy: -726.261 where: short stacking energy: -286.762 Base-Backbone interact. energy: 5.535 local terms energy: -323.762068 where: bonds (distance) C4'-P energy: -75.117 bonds (distance) P-C4' energy: -55.175 flat angles C4'-P-C4' energy: -67.481 flat angles P-C4'-P energy: -48.495 tors. eta vs tors. theta energy: -77.494 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1285.734445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.734445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.334445 (E_RNA) where: Base-Base interactions energy: -671.188 where: short stacking energy: -242.950 Base-Backbone interact. energy: 4.928 local terms energy: -362.074470 where: bonds (distance) C4'-P energy: -57.038 bonds (distance) P-C4' energy: -80.461 flat angles C4'-P-C4' energy: -81.396 flat angles P-C4'-P energy: -59.139 tors. eta vs tors. theta energy: -84.041 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1905.044910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.044910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.044910 (E_RNA) where: Base-Base interactions energy: -1085.558 where: short stacking energy: -454.827 Base-Backbone interact. energy: 0.257 local terms energy: -513.743852 where: bonds (distance) C4'-P energy: -87.320 bonds (distance) P-C4' energy: -100.838 flat angles C4'-P-C4' energy: -105.454 flat angles P-C4'-P energy: -73.015 tors. eta vs tors. theta energy: -147.117 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1855.921386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.921386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.121386 (E_RNA) where: Base-Base interactions energy: -1084.615 where: short stacking energy: -472.976 Base-Backbone interact. energy: -0.143 local terms energy: -481.363338 where: bonds (distance) C4'-P energy: -82.165 bonds (distance) P-C4' energy: -89.858 flat angles C4'-P-C4' energy: -98.671 flat angles P-C4'-P energy: -66.336 tors. eta vs tors. theta energy: -144.334 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1790.017040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.017040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.617040 (E_RNA) where: Base-Base interactions energy: -1026.501 where: short stacking energy: -432.753 Base-Backbone interact. energy: -0.567 local terms energy: -478.549481 where: bonds (distance) C4'-P energy: -80.533 bonds (distance) P-C4' energy: -86.326 flat angles C4'-P-C4' energy: -104.467 flat angles P-C4'-P energy: -63.905 tors. eta vs tors. theta energy: -143.318 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1749.569125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.569125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.969125 (E_RNA) where: Base-Base interactions energy: -1015.488 where: short stacking energy: -435.427 Base-Backbone interact. energy: 1.333 local terms energy: -470.813484 where: bonds (distance) C4'-P energy: -77.170 bonds (distance) P-C4' energy: -90.229 flat angles C4'-P-C4' energy: -92.338 flat angles P-C4'-P energy: -65.578 tors. eta vs tors. theta energy: -145.498 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1648.259897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.259897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.259897 (E_RNA) where: Base-Base interactions energy: -924.386 where: short stacking energy: -383.187 Base-Backbone interact. energy: -0.892 local terms energy: -425.981909 where: bonds (distance) C4'-P energy: -81.108 bonds (distance) P-C4' energy: -76.745 flat angles C4'-P-C4' energy: -96.077 flat angles P-C4'-P energy: -54.134 tors. eta vs tors. theta energy: -117.919 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1649.029967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.029967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.629967 (E_RNA) where: Base-Base interactions energy: -916.223 where: short stacking energy: -372.798 Base-Backbone interact. energy: -0.419 local terms energy: -447.988201 where: bonds (distance) C4'-P energy: -84.266 bonds (distance) P-C4' energy: -89.679 flat angles C4'-P-C4' energy: -93.039 flat angles P-C4'-P energy: -57.399 tors. eta vs tors. theta energy: -123.604 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1583.439649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.439649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.439649 (E_RNA) where: Base-Base interactions energy: -914.324 where: short stacking energy: -359.618 Base-Backbone interact. energy: -0.389 local terms energy: -389.727584 where: bonds (distance) C4'-P energy: -58.979 bonds (distance) P-C4' energy: -78.046 flat angles C4'-P-C4' energy: -76.487 flat angles P-C4'-P energy: -52.077 tors. eta vs tors. theta energy: -124.138 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1349.108468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.108468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.708468 (E_RNA) where: Base-Base interactions energy: -734.042 where: short stacking energy: -295.497 Base-Backbone interact. energy: 0.384 local terms energy: -358.050729 where: bonds (distance) C4'-P energy: -74.473 bonds (distance) P-C4' energy: -71.300 flat angles C4'-P-C4' energy: -74.469 flat angles P-C4'-P energy: -47.335 tors. eta vs tors. theta energy: -90.474 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1335.053618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.053618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.053618 (E_RNA) where: Base-Base interactions energy: -739.405 where: short stacking energy: -306.834 Base-Backbone interact. energy: -1.152 local terms energy: -351.496565 where: bonds (distance) C4'-P energy: -77.228 bonds (distance) P-C4' energy: -67.827 flat angles C4'-P-C4' energy: -76.053 flat angles P-C4'-P energy: -50.332 tors. eta vs tors. theta energy: -80.057 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1331.081180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.081180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.081180 (E_RNA) where: Base-Base interactions energy: -729.320 where: short stacking energy: -297.004 Base-Backbone interact. energy: 6.697 local terms energy: -338.457941 where: bonds (distance) C4'-P energy: -57.174 bonds (distance) P-C4' energy: -55.502 flat angles C4'-P-C4' energy: -82.549 flat angles P-C4'-P energy: -52.658 tors. eta vs tors. theta energy: -90.574 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1882.631275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.631275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.631275 (E_RNA) where: Base-Base interactions energy: -1078.975 where: short stacking energy: -474.415 Base-Backbone interact. energy: -1.189 local terms energy: -505.466428 where: bonds (distance) C4'-P energy: -97.418 bonds (distance) P-C4' energy: -86.407 flat angles C4'-P-C4' energy: -103.132 flat angles P-C4'-P energy: -68.771 tors. eta vs tors. theta energy: -149.738 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1876.824141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.824141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.824141 (E_RNA) where: Base-Base interactions energy: -1082.071 where: short stacking energy: -433.342 Base-Backbone interact. energy: -0.225 local terms energy: -497.527570 where: bonds (distance) C4'-P energy: -91.036 bonds (distance) P-C4' energy: -102.254 flat angles C4'-P-C4' energy: -97.212 flat angles P-C4'-P energy: -61.144 tors. eta vs tors. theta energy: -145.880 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1787.557544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.557544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.357544 (E_RNA) where: Base-Base interactions energy: -1033.256 where: short stacking energy: -423.749 Base-Backbone interact. energy: -1.553 local terms energy: -466.548798 where: bonds (distance) C4'-P energy: -77.912 bonds (distance) P-C4' energy: -93.060 flat angles C4'-P-C4' energy: -93.872 flat angles P-C4'-P energy: -56.607 tors. eta vs tors. theta energy: -145.098 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1737.139847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.139847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.739847 (E_RNA) where: Base-Base interactions energy: -1025.391 where: short stacking energy: -430.373 Base-Backbone interact. energy: 3.360 local terms energy: -448.708859 where: bonds (distance) C4'-P energy: -64.421 bonds (distance) P-C4' energy: -78.494 flat angles C4'-P-C4' energy: -96.636 flat angles P-C4'-P energy: -69.072 tors. eta vs tors. theta energy: -140.086 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1654.268788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.268788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.268788 (E_RNA) where: Base-Base interactions energy: -914.594 where: short stacking energy: -388.359 Base-Backbone interact. energy: -1.757 local terms energy: -449.916861 where: bonds (distance) C4'-P energy: -76.682 bonds (distance) P-C4' energy: -89.658 flat angles C4'-P-C4' energy: -94.187 flat angles P-C4'-P energy: -68.750 tors. eta vs tors. theta energy: -120.639 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1614.841174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.841174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.641174 (E_RNA) where: Base-Base interactions energy: -952.121 where: short stacking energy: -384.450 Base-Backbone interact. energy: -2.829 local terms energy: -391.690797 where: bonds (distance) C4'-P energy: -67.512 bonds (distance) P-C4' energy: -62.700 flat angles C4'-P-C4' energy: -86.245 flat angles P-C4'-P energy: -57.118 tors. eta vs tors. theta energy: -118.117 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1612.178398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.178398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.378398 (E_RNA) where: Base-Base interactions energy: -914.854 where: short stacking energy: -389.312 Base-Backbone interact. energy: -0.782 local terms energy: -433.742519 where: bonds (distance) C4'-P energy: -81.714 bonds (distance) P-C4' energy: -76.664 flat angles C4'-P-C4' energy: -93.099 flat angles P-C4'-P energy: -54.613 tors. eta vs tors. theta energy: -127.652 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1344.791869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.791869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.191869 (E_RNA) where: Base-Base interactions energy: -747.768 where: short stacking energy: -287.747 Base-Backbone interact. energy: 0.824 local terms energy: -351.248059 where: bonds (distance) C4'-P energy: -66.747 bonds (distance) P-C4' energy: -80.104 flat angles C4'-P-C4' energy: -72.717 flat angles P-C4'-P energy: -50.514 tors. eta vs tors. theta energy: -81.167 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1400.363965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.363965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.963965 (E_RNA) where: Base-Base interactions energy: -782.885 where: short stacking energy: -322.901 Base-Backbone interact. energy: -1.409 local terms energy: -358.670482 where: bonds (distance) C4'-P energy: -62.916 bonds (distance) P-C4' energy: -73.789 flat angles C4'-P-C4' energy: -87.708 flat angles P-C4'-P energy: -44.411 tors. eta vs tors. theta energy: -89.847 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1329.824519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.824519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.824519 (E_RNA) where: Base-Base interactions energy: -738.564 where: short stacking energy: -293.891 Base-Backbone interact. energy: 0.292 local terms energy: -348.552324 where: bonds (distance) C4'-P energy: -66.969 bonds (distance) P-C4' energy: -83.698 flat angles C4'-P-C4' energy: -78.457 flat angles P-C4'-P energy: -37.391 tors. eta vs tors. theta energy: -82.037 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1888.289996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.289996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.289996 (E_RNA) where: Base-Base interactions energy: -1090.068 where: short stacking energy: -467.568 Base-Backbone interact. energy: -1.238 local terms energy: -517.983597 where: bonds (distance) C4'-P energy: -94.781 bonds (distance) P-C4' energy: -89.090 flat angles C4'-P-C4' energy: -105.702 flat angles P-C4'-P energy: -72.408 tors. eta vs tors. theta energy: -156.003 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1852.653971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.653971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.653971 (E_RNA) where: Base-Base interactions energy: -1050.552 where: short stacking energy: -433.592 Base-Backbone interact. energy: -0.098 local terms energy: -496.004197 where: bonds (distance) C4'-P energy: -93.970 bonds (distance) P-C4' energy: -90.326 flat angles C4'-P-C4' energy: -96.273 flat angles P-C4'-P energy: -69.174 tors. eta vs tors. theta energy: -146.261 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1782.802335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.802335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.802335 (E_RNA) where: Base-Base interactions energy: -1040.132 where: short stacking energy: -447.594 Base-Backbone interact. energy: -0.987 local terms energy: -471.683789 where: bonds (distance) C4'-P energy: -85.560 bonds (distance) P-C4' energy: -80.835 flat angles C4'-P-C4' energy: -103.673 flat angles P-C4'-P energy: -47.731 tors. eta vs tors. theta energy: -153.885 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1737.102342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.102342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.702342 (E_RNA) where: Base-Base interactions energy: -991.189 where: short stacking energy: -406.254 Base-Backbone interact. energy: -2.099 local terms energy: -450.414413 where: bonds (distance) C4'-P energy: -74.882 bonds (distance) P-C4' energy: -72.620 flat angles C4'-P-C4' energy: -96.919 flat angles P-C4'-P energy: -68.496 tors. eta vs tors. theta energy: -137.497 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1710.694774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.694774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.494774 (E_RNA) where: Base-Base interactions energy: -1037.097 where: short stacking energy: -405.577 Base-Backbone interact. energy: -1.356 local terms energy: -422.041595 where: bonds (distance) C4'-P energy: -81.115 bonds (distance) P-C4' energy: -60.823 flat angles C4'-P-C4' energy: -83.852 flat angles P-C4'-P energy: -62.040 tors. eta vs tors. theta energy: -134.211 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1634.507832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.507832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.107832 (E_RNA) where: Base-Base interactions energy: -925.261 where: short stacking energy: -378.039 Base-Backbone interact. energy: -0.749 local terms energy: -424.097849 where: bonds (distance) C4'-P energy: -91.576 bonds (distance) P-C4' energy: -65.548 flat angles C4'-P-C4' energy: -89.870 flat angles P-C4'-P energy: -52.846 tors. eta vs tors. theta energy: -124.259 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1551.908308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.908308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.108308 (E_RNA) where: Base-Base interactions energy: -873.827 where: short stacking energy: -340.737 Base-Backbone interact. energy: -0.479 local terms energy: -414.802782 where: bonds (distance) C4'-P energy: -69.629 bonds (distance) P-C4' energy: -75.165 flat angles C4'-P-C4' energy: -93.476 flat angles P-C4'-P energy: -52.811 tors. eta vs tors. theta energy: -123.722 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1424.761445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.761445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.961445 (E_RNA) where: Base-Base interactions energy: -773.728 where: short stacking energy: -317.118 Base-Backbone interact. energy: 1.168 local terms energy: -380.401542 where: bonds (distance) C4'-P energy: -77.639 bonds (distance) P-C4' energy: -91.826 flat angles C4'-P-C4' energy: -71.748 flat angles P-C4'-P energy: -44.294 tors. eta vs tors. theta energy: -94.895 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1381.042778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.042778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.442778 (E_RNA) where: Base-Base interactions energy: -777.473 where: short stacking energy: -301.753 Base-Backbone interact. energy: 2.793 local terms energy: -341.763482 where: bonds (distance) C4'-P energy: -65.871 bonds (distance) P-C4' energy: -77.788 flat angles C4'-P-C4' energy: -60.977 flat angles P-C4'-P energy: -48.999 tors. eta vs tors. theta energy: -88.129 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1251.706183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.706183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.306183 (E_RNA) where: Base-Base interactions energy: -720.725 where: short stacking energy: -289.966 Base-Backbone interact. energy: 6.394 local terms energy: -297.974462 where: bonds (distance) C4'-P energy: -54.459 bonds (distance) P-C4' energy: -66.999 flat angles C4'-P-C4' energy: -61.897 flat angles P-C4'-P energy: -40.092 tors. eta vs tors. theta energy: -74.527 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1882.702216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.702216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.102216 (E_RNA) where: Base-Base interactions energy: -1074.200 where: short stacking energy: -459.608 Base-Backbone interact. energy: -3.702 local terms energy: -513.200417 where: bonds (distance) C4'-P energy: -97.439 bonds (distance) P-C4' energy: -96.498 flat angles C4'-P-C4' energy: -100.792 flat angles P-C4'-P energy: -71.082 tors. eta vs tors. theta energy: -147.390 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1863.750522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.750522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.550522 (E_RNA) where: Base-Base interactions energy: -1072.671 where: short stacking energy: -444.013 Base-Backbone interact. energy: 0.747 local terms energy: -505.626579 where: bonds (distance) C4'-P energy: -93.227 bonds (distance) P-C4' energy: -92.808 flat angles C4'-P-C4' energy: -103.355 flat angles P-C4'-P energy: -68.282 tors. eta vs tors. theta energy: -147.955 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1786.466617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.466617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.466617 (E_RNA) where: Base-Base interactions energy: -1018.957 where: short stacking energy: -437.411 Base-Backbone interact. energy: 0.371 local terms energy: -488.880782 where: bonds (distance) C4'-P energy: -93.480 bonds (distance) P-C4' energy: -85.458 flat angles C4'-P-C4' energy: -99.761 flat angles P-C4'-P energy: -67.943 tors. eta vs tors. theta energy: -142.240 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1720.110839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.110839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.310839 (E_RNA) where: Base-Base interactions energy: -993.376 where: short stacking energy: -421.300 Base-Backbone interact. energy: -1.806 local terms energy: -435.129095 where: bonds (distance) C4'-P energy: -74.571 bonds (distance) P-C4' energy: -73.357 flat angles C4'-P-C4' energy: -96.182 flat angles P-C4'-P energy: -48.862 tors. eta vs tors. theta energy: -142.158 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1715.240340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.240340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.840340 (E_RNA) where: Base-Base interactions energy: -1004.310 where: short stacking energy: -407.414 Base-Backbone interact. energy: -0.854 local terms energy: -452.677111 where: bonds (distance) C4'-P energy: -73.698 bonds (distance) P-C4' energy: -80.693 flat angles C4'-P-C4' energy: -98.722 flat angles P-C4'-P energy: -67.936 tors. eta vs tors. theta energy: -131.629 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1633.310758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.310758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.510758 (E_RNA) where: Base-Base interactions energy: -913.008 where: short stacking energy: -382.588 Base-Backbone interact. energy: -1.874 local terms energy: -428.628192 where: bonds (distance) C4'-P energy: -70.797 bonds (distance) P-C4' energy: -93.797 flat angles C4'-P-C4' energy: -90.957 flat angles P-C4'-P energy: -58.682 tors. eta vs tors. theta energy: -114.396 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1601.250279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.250279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.450279 (E_RNA) where: Base-Base interactions energy: -914.602 where: short stacking energy: -361.103 Base-Backbone interact. energy: 1.770 local terms energy: -407.617569 where: bonds (distance) C4'-P energy: -77.192 bonds (distance) P-C4' energy: -72.547 flat angles C4'-P-C4' energy: -84.935 flat angles P-C4'-P energy: -62.495 tors. eta vs tors. theta energy: -110.449 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1359.651436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.651436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.051436 (E_RNA) where: Base-Base interactions energy: -768.293 where: short stacking energy: -304.705 Base-Backbone interact. energy: 4.245 local terms energy: -349.002949 where: bonds (distance) C4'-P energy: -69.550 bonds (distance) P-C4' energy: -75.073 flat angles C4'-P-C4' energy: -69.790 flat angles P-C4'-P energy: -48.842 tors. eta vs tors. theta energy: -85.748 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1295.803728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.803728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.403728 (E_RNA) where: Base-Base interactions energy: -696.842 where: short stacking energy: -262.075 Base-Backbone interact. energy: 3.131 local terms energy: -353.692414 where: bonds (distance) C4'-P energy: -74.423 bonds (distance) P-C4' energy: -71.357 flat angles C4'-P-C4' energy: -80.476 flat angles P-C4'-P energy: -57.643 tors. eta vs tors. theta energy: -69.793 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1265.937660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.937660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.137660 (E_RNA) where: Base-Base interactions energy: -720.979 where: short stacking energy: -288.699 Base-Backbone interact. energy: 0.233 local terms energy: -300.391605 where: bonds (distance) C4'-P energy: -53.628 bonds (distance) P-C4' energy: -63.715 flat angles C4'-P-C4' energy: -74.307 flat angles P-C4'-P energy: -38.407 tors. eta vs tors. theta energy: -70.334 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1880.336604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.336604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.336604 (E_RNA) where: Base-Base interactions energy: -1091.310 where: short stacking energy: -453.622 Base-Backbone interact. energy: 0.536 local terms energy: -492.563553 where: bonds (distance) C4'-P energy: -85.884 bonds (distance) P-C4' energy: -93.071 flat angles C4'-P-C4' energy: -101.456 flat angles P-C4'-P energy: -63.939 tors. eta vs tors. theta energy: -148.214 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1883.575655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.575655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.375655 (E_RNA) where: Base-Base interactions energy: -1085.030 where: short stacking energy: -461.873 Base-Backbone interact. energy: 1.597 local terms energy: -495.943324 where: bonds (distance) C4'-P energy: -82.071 bonds (distance) P-C4' energy: -88.509 flat angles C4'-P-C4' energy: -99.743 flat angles P-C4'-P energy: -77.676 tors. eta vs tors. theta energy: -147.944 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1817.302099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.302099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.902099 (E_RNA) where: Base-Base interactions energy: -1049.451 where: short stacking energy: -444.371 Base-Backbone interact. energy: -1.868 local terms energy: -481.583597 where: bonds (distance) C4'-P energy: -79.464 bonds (distance) P-C4' energy: -75.077 flat angles C4'-P-C4' energy: -102.818 flat angles P-C4'-P energy: -73.324 tors. eta vs tors. theta energy: -150.900 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1717.485387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.485387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.685387 (E_RNA) where: Base-Base interactions energy: -988.645 where: short stacking energy: -414.238 Base-Backbone interact. energy: -0.519 local terms energy: -447.521674 where: bonds (distance) C4'-P energy: -73.177 bonds (distance) P-C4' energy: -77.925 flat angles C4'-P-C4' energy: -94.634 flat angles P-C4'-P energy: -68.477 tors. eta vs tors. theta energy: -133.309 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1734.682844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.682844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.882844 (E_RNA) where: Base-Base interactions energy: -1013.522 where: short stacking energy: -433.564 Base-Backbone interact. energy: -1.052 local terms energy: -457.308829 where: bonds (distance) C4'-P energy: -79.648 bonds (distance) P-C4' energy: -88.712 flat angles C4'-P-C4' energy: -84.237 flat angles P-C4'-P energy: -60.085 tors. eta vs tors. theta energy: -144.626 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1643.492938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.492938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.092938 (E_RNA) where: Base-Base interactions energy: -927.598 where: short stacking energy: -391.302 Base-Backbone interact. energy: -0.664 local terms energy: -421.831639 where: bonds (distance) C4'-P energy: -74.012 bonds (distance) P-C4' energy: -75.573 flat angles C4'-P-C4' energy: -85.107 flat angles P-C4'-P energy: -57.677 tors. eta vs tors. theta energy: -129.463 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1568.061839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.061839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.861839 (E_RNA) where: Base-Base interactions energy: -868.028 where: short stacking energy: -339.087 Base-Backbone interact. energy: -1.906 local terms energy: -411.928470 where: bonds (distance) C4'-P energy: -83.343 bonds (distance) P-C4' energy: -69.912 flat angles C4'-P-C4' energy: -93.193 flat angles P-C4'-P energy: -56.641 tors. eta vs tors. theta energy: -108.839 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1355.387675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.387675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.787675 (E_RNA) where: Base-Base interactions energy: -762.154 where: short stacking energy: -273.655 Base-Backbone interact. energy: -0.540 local terms energy: -346.093451 where: bonds (distance) C4'-P energy: -68.195 bonds (distance) P-C4' energy: -74.634 flat angles C4'-P-C4' energy: -77.144 flat angles P-C4'-P energy: -45.116 tors. eta vs tors. theta energy: -81.005 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1266.945471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.945471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.745471 (E_RNA) where: Base-Base interactions energy: -695.372 where: short stacking energy: -251.785 Base-Backbone interact. energy: 7.259 local terms energy: -328.632121 where: bonds (distance) C4'-P energy: -80.646 bonds (distance) P-C4' energy: -72.018 flat angles C4'-P-C4' energy: -63.055 flat angles P-C4'-P energy: -50.316 tors. eta vs tors. theta energy: -62.597 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1298.229390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.229390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.029390 (E_RNA) where: Base-Base interactions energy: -718.110 where: short stacking energy: -275.443 Base-Backbone interact. energy: -1.574 local terms energy: -346.345241 where: bonds (distance) C4'-P energy: -71.917 bonds (distance) P-C4' energy: -78.319 flat angles C4'-P-C4' energy: -67.604 flat angles P-C4'-P energy: -49.125 tors. eta vs tors. theta energy: -79.379 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1879.470550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.470550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.070550 (E_RNA) where: Base-Base interactions energy: -1090.076 where: short stacking energy: -457.023 Base-Backbone interact. energy: -4.106 local terms energy: -500.888281 where: bonds (distance) C4'-P energy: -95.171 bonds (distance) P-C4' energy: -87.288 flat angles C4'-P-C4' energy: -92.812 flat angles P-C4'-P energy: -71.096 tors. eta vs tors. theta energy: -154.521 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1849.202677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.202677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.402677 (E_RNA) where: Base-Base interactions energy: -1059.210 where: short stacking energy: -448.618 Base-Backbone interact. energy: -0.638 local terms energy: -490.555076 where: bonds (distance) C4'-P energy: -83.148 bonds (distance) P-C4' energy: -88.664 flat angles C4'-P-C4' energy: -107.040 flat angles P-C4'-P energy: -60.995 tors. eta vs tors. theta energy: -150.708 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1817.795575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.795575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.995575 (E_RNA) where: Base-Base interactions energy: -1041.122 where: short stacking energy: -437.277 Base-Backbone interact. energy: -1.613 local terms energy: -494.261122 where: bonds (distance) C4'-P energy: -87.512 bonds (distance) P-C4' energy: -96.923 flat angles C4'-P-C4' energy: -92.461 flat angles P-C4'-P energy: -72.008 tors. eta vs tors. theta energy: -145.357 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1736.338860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.338860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.338860 (E_RNA) where: Base-Base interactions energy: -991.696 where: short stacking energy: -419.158 Base-Backbone interact. energy: 0.125 local terms energy: -447.767965 where: bonds (distance) C4'-P energy: -67.089 bonds (distance) P-C4' energy: -82.694 flat angles C4'-P-C4' energy: -94.891 flat angles P-C4'-P energy: -61.965 tors. eta vs tors. theta energy: -141.129 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1702.752101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.752101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.952101 (E_RNA) where: Base-Base interactions energy: -990.292 where: short stacking energy: -412.671 Base-Backbone interact. energy: -1.008 local terms energy: -448.652089 where: bonds (distance) C4'-P energy: -69.118 bonds (distance) P-C4' energy: -84.518 flat angles C4'-P-C4' energy: -97.031 flat angles P-C4'-P energy: -62.244 tors. eta vs tors. theta energy: -135.741 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1633.630018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.630018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.830018 (E_RNA) where: Base-Base interactions energy: -954.114 where: short stacking energy: -396.406 Base-Backbone interact. energy: -1.410 local terms energy: -397.305652 where: bonds (distance) C4'-P energy: -58.066 bonds (distance) P-C4' energy: -76.840 flat angles C4'-P-C4' energy: -85.300 flat angles P-C4'-P energy: -58.140 tors. eta vs tors. theta energy: -118.959 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1532.707839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.707839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.907839 (E_RNA) where: Base-Base interactions energy: -879.388 where: short stacking energy: -350.813 Base-Backbone interact. energy: -1.129 local terms energy: -389.390817 where: bonds (distance) C4'-P energy: -70.369 bonds (distance) P-C4' energy: -78.590 flat angles C4'-P-C4' energy: -90.242 flat angles P-C4'-P energy: -51.410 tors. eta vs tors. theta energy: -98.781 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1350.300939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.300939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.100939 (E_RNA) where: Base-Base interactions energy: -749.189 where: short stacking energy: -292.380 Base-Backbone interact. energy: -1.894 local terms energy: -349.018048 where: bonds (distance) C4'-P energy: -69.959 bonds (distance) P-C4' energy: -82.449 flat angles C4'-P-C4' energy: -68.567 flat angles P-C4'-P energy: -42.138 tors. eta vs tors. theta energy: -85.905 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1314.637653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.637653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.437653 (E_RNA) where: Base-Base interactions energy: -738.638 where: short stacking energy: -299.102 Base-Backbone interact. energy: 5.780 local terms energy: -331.579638 where: bonds (distance) C4'-P energy: -60.380 bonds (distance) P-C4' energy: -73.667 flat angles C4'-P-C4' energy: -77.650 flat angles P-C4'-P energy: -47.702 tors. eta vs tors. theta energy: -72.180 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1214.751874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.751874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.951874 (E_RNA) where: Base-Base interactions energy: -640.839 where: short stacking energy: -235.977 Base-Backbone interact. energy: -0.034 local terms energy: -338.078977 where: bonds (distance) C4'-P energy: -75.218 bonds (distance) P-C4' energy: -76.032 flat angles C4'-P-C4' energy: -81.389 flat angles P-C4'-P energy: -36.307 tors. eta vs tors. theta energy: -69.133 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1870.949577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.949577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.549577 (E_RNA) where: Base-Base interactions energy: -1104.451 where: short stacking energy: -464.437 Base-Backbone interact. energy: 6.639 local terms energy: -488.737518 where: bonds (distance) C4'-P energy: -80.659 bonds (distance) P-C4' energy: -91.172 flat angles C4'-P-C4' energy: -99.160 flat angles P-C4'-P energy: -64.521 tors. eta vs tors. theta energy: -153.226 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1861.809841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.809841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.809841 (E_RNA) where: Base-Base interactions energy: -1075.210 where: short stacking energy: -463.335 Base-Backbone interact. energy: 1.198 local terms energy: -490.797628 where: bonds (distance) C4'-P energy: -95.679 bonds (distance) P-C4' energy: -85.200 flat angles C4'-P-C4' energy: -89.169 flat angles P-C4'-P energy: -67.274 tors. eta vs tors. theta energy: -153.476 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1795.028504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.028504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.228504 (E_RNA) where: Base-Base interactions energy: -1049.195 where: short stacking energy: -440.168 Base-Backbone interact. energy: -1.588 local terms energy: -472.444987 where: bonds (distance) C4'-P energy: -86.771 bonds (distance) P-C4' energy: -81.116 flat angles C4'-P-C4' energy: -99.188 flat angles P-C4'-P energy: -64.930 tors. eta vs tors. theta energy: -140.440 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1777.367765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.367765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.967765 (E_RNA) where: Base-Base interactions energy: -1044.651 where: short stacking energy: -424.588 Base-Backbone interact. energy: -1.107 local terms energy: -483.209877 where: bonds (distance) C4'-P energy: -81.845 bonds (distance) P-C4' energy: -73.147 flat angles C4'-P-C4' energy: -104.937 flat angles P-C4'-P energy: -73.506 tors. eta vs tors. theta energy: -149.776 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1734.724297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.724297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.924297 (E_RNA) where: Base-Base interactions energy: -972.121 where: short stacking energy: -419.182 Base-Backbone interact. energy: -0.733 local terms energy: -463.069957 where: bonds (distance) C4'-P energy: -85.320 bonds (distance) P-C4' energy: -83.825 flat angles C4'-P-C4' energy: -86.856 flat angles P-C4'-P energy: -64.928 tors. eta vs tors. theta energy: -142.141 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1619.370448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.370448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.170448 (E_RNA) where: Base-Base interactions energy: -923.248 where: short stacking energy: -377.557 Base-Backbone interact. energy: -0.024 local terms energy: -418.898449 where: bonds (distance) C4'-P energy: -78.299 bonds (distance) P-C4' energy: -78.897 flat angles C4'-P-C4' energy: -82.129 flat angles P-C4'-P energy: -53.553 tors. eta vs tors. theta energy: -126.021 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1526.711207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.711207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.711207 (E_RNA) where: Base-Base interactions energy: -854.618 where: short stacking energy: -333.116 Base-Backbone interact. energy: -3.199 local terms energy: -407.894455 where: bonds (distance) C4'-P energy: -71.320 bonds (distance) P-C4' energy: -71.367 flat angles C4'-P-C4' energy: -81.469 flat angles P-C4'-P energy: -70.383 tors. eta vs tors. theta energy: -113.355 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1377.142093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.142093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.342093 (E_RNA) where: Base-Base interactions energy: -735.604 where: short stacking energy: -296.169 Base-Backbone interact. energy: -0.332 local terms energy: -369.406722 where: bonds (distance) C4'-P energy: -79.598 bonds (distance) P-C4' energy: -77.394 flat angles C4'-P-C4' energy: -83.449 flat angles P-C4'-P energy: -48.622 tors. eta vs tors. theta energy: -80.344 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1360.104355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.104355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.504355 (E_RNA) where: Base-Base interactions energy: -756.465 where: short stacking energy: -307.391 Base-Backbone interact. energy: -1.567 local terms energy: -382.471509 where: bonds (distance) C4'-P energy: -59.734 bonds (distance) P-C4' energy: -70.637 flat angles C4'-P-C4' energy: -88.125 flat angles P-C4'-P energy: -61.957 tors. eta vs tors. theta energy: -102.019 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1256.303180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.303180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.503180 (E_RNA) where: Base-Base interactions energy: -681.917 where: short stacking energy: -257.601 Base-Backbone interact. energy: 7.181 local terms energy: -327.768086 where: bonds (distance) C4'-P energy: -71.702 bonds (distance) P-C4' energy: -66.040 flat angles C4'-P-C4' energy: -74.737 flat angles P-C4'-P energy: -45.165 tors. eta vs tors. theta energy: -70.125 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1889.843212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.843212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.043212 (E_RNA) where: Base-Base interactions energy: -1110.057 where: short stacking energy: -465.269 Base-Backbone interact. energy: 1.313 local terms energy: -491.299306 where: bonds (distance) C4'-P energy: -70.827 bonds (distance) P-C4' energy: -91.583 flat angles C4'-P-C4' energy: -107.699 flat angles P-C4'-P energy: -72.095 tors. eta vs tors. theta energy: -149.096 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1848.937088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.937088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.337088 (E_RNA) where: Base-Base interactions energy: -1055.937 where: short stacking energy: -454.688 Base-Backbone interact. energy: -2.347 local terms energy: -490.053017 where: bonds (distance) C4'-P energy: -80.272 bonds (distance) P-C4' energy: -100.923 flat angles C4'-P-C4' energy: -97.703 flat angles P-C4'-P energy: -59.662 tors. eta vs tors. theta energy: -151.492 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1826.641048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.641048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.441048 (E_RNA) where: Base-Base interactions energy: -1070.997 where: short stacking energy: -458.679 Base-Backbone interact. energy: -0.133 local terms energy: -469.311293 where: bonds (distance) C4'-P energy: -67.525 bonds (distance) P-C4' energy: -84.765 flat angles C4'-P-C4' energy: -105.000 flat angles P-C4'-P energy: -66.778 tors. eta vs tors. theta energy: -145.242 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1771.438701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.438701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.038701 (E_RNA) where: Base-Base interactions energy: -1046.511 where: short stacking energy: -446.366 Base-Backbone interact. energy: 0.056 local terms energy: -476.584026 where: bonds (distance) C4'-P energy: -81.176 bonds (distance) P-C4' energy: -80.937 flat angles C4'-P-C4' energy: -102.722 flat angles P-C4'-P energy: -63.483 tors. eta vs tors. theta energy: -148.267 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1720.335088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.335088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.735088 (E_RNA) where: Base-Base interactions energy: -980.589 where: short stacking energy: -411.643 Base-Backbone interact. energy: 0.297 local terms energy: -439.442654 where: bonds (distance) C4'-P energy: -85.232 bonds (distance) P-C4' energy: -67.686 flat angles C4'-P-C4' energy: -87.279 flat angles P-C4'-P energy: -58.603 tors. eta vs tors. theta energy: -140.643 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1590.444779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.444779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.244779 (E_RNA) where: Base-Base interactions energy: -873.554 where: short stacking energy: -367.945 Base-Backbone interact. energy: -1.314 local terms energy: -420.376515 where: bonds (distance) C4'-P energy: -77.596 bonds (distance) P-C4' energy: -75.467 flat angles C4'-P-C4' energy: -82.588 flat angles P-C4'-P energy: -64.798 tors. eta vs tors. theta energy: -119.928 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1552.927604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.927604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.327604 (E_RNA) where: Base-Base interactions energy: -881.028 where: short stacking energy: -346.983 Base-Backbone interact. energy: -1.401 local terms energy: -387.898563 where: bonds (distance) C4'-P energy: -58.653 bonds (distance) P-C4' energy: -76.993 flat angles C4'-P-C4' energy: -82.634 flat angles P-C4'-P energy: -59.056 tors. eta vs tors. theta energy: -110.562 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1405.518847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.518847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.518847 (E_RNA) where: Base-Base interactions energy: -785.046 where: short stacking energy: -313.161 Base-Backbone interact. energy: 4.696 local terms energy: -373.168041 where: bonds (distance) C4'-P energy: -67.490 bonds (distance) P-C4' energy: -82.928 flat angles C4'-P-C4' energy: -85.551 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -99.118 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1400.872084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.872084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.472084 (E_RNA) where: Base-Base interactions energy: -772.900 where: short stacking energy: -310.920 Base-Backbone interact. energy: -0.999 local terms energy: -396.573894 where: bonds (distance) C4'-P energy: -72.702 bonds (distance) P-C4' energy: -81.094 flat angles C4'-P-C4' energy: -94.710 flat angles P-C4'-P energy: -53.753 tors. eta vs tors. theta energy: -94.316 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1229.470173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.470173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.670173 (E_RNA) where: Base-Base interactions energy: -646.353 where: short stacking energy: -245.278 Base-Backbone interact. energy: 5.283 local terms energy: -316.600823 where: bonds (distance) C4'-P energy: -51.949 bonds (distance) P-C4' energy: -78.122 flat angles C4'-P-C4' energy: -68.809 flat angles P-C4'-P energy: -53.110 tors. eta vs tors. theta energy: -64.611 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1882.798015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.798015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.598015 (E_RNA) where: Base-Base interactions energy: -1098.538 where: short stacking energy: -447.487 Base-Backbone interact. energy: -0.513 local terms energy: -506.547201 where: bonds (distance) C4'-P energy: -88.597 bonds (distance) P-C4' energy: -89.374 flat angles C4'-P-C4' energy: -97.249 flat angles P-C4'-P energy: -82.513 tors. eta vs tors. theta energy: -148.814 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1845.790441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.790441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.390441 (E_RNA) where: Base-Base interactions energy: -1065.158 where: short stacking energy: -466.225 Base-Backbone interact. energy: 0.929 local terms energy: -497.161489 where: bonds (distance) C4'-P energy: -87.769 bonds (distance) P-C4' energy: -85.233 flat angles C4'-P-C4' energy: -101.920 flat angles P-C4'-P energy: -69.121 tors. eta vs tors. theta energy: -153.118 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1839.244036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.244036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.644036 (E_RNA) where: Base-Base interactions energy: -1046.735 where: short stacking energy: -447.378 Base-Backbone interact. energy: -0.071 local terms energy: -491.838099 where: bonds (distance) C4'-P energy: -83.975 bonds (distance) P-C4' energy: -86.388 flat angles C4'-P-C4' energy: -104.103 flat angles P-C4'-P energy: -69.560 tors. eta vs tors. theta energy: -147.811 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1783.790224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.790224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.990224 (E_RNA) where: Base-Base interactions energy: -1046.668 where: short stacking energy: -442.761 Base-Backbone interact. energy: 7.235 local terms energy: -472.557297 where: bonds (distance) C4'-P energy: -88.237 bonds (distance) P-C4' energy: -83.182 flat angles C4'-P-C4' energy: -96.737 flat angles P-C4'-P energy: -60.082 tors. eta vs tors. theta energy: -144.319 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1737.905275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.905275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.905275 (E_RNA) where: Base-Base interactions energy: -1022.679 where: short stacking energy: -425.522 Base-Backbone interact. energy: -2.217 local terms energy: -461.010186 where: bonds (distance) C4'-P energy: -83.731 bonds (distance) P-C4' energy: -85.789 flat angles C4'-P-C4' energy: -89.625 flat angles P-C4'-P energy: -58.513 tors. eta vs tors. theta energy: -143.353 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1599.336856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.336856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.536856 (E_RNA) where: Base-Base interactions energy: -914.291 where: short stacking energy: -363.175 Base-Backbone interact. energy: -2.300 local terms energy: -410.945575 where: bonds (distance) C4'-P energy: -72.902 bonds (distance) P-C4' energy: -88.755 flat angles C4'-P-C4' energy: -80.396 flat angles P-C4'-P energy: -53.789 tors. eta vs tors. theta energy: -115.104 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1582.203415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.203415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.003415 (E_RNA) where: Base-Base interactions energy: -898.604 where: short stacking energy: -376.902 Base-Backbone interact. energy: -1.679 local terms energy: -395.720418 where: bonds (distance) C4'-P energy: -71.219 bonds (distance) P-C4' energy: -69.611 flat angles C4'-P-C4' energy: -80.406 flat angles P-C4'-P energy: -46.975 tors. eta vs tors. theta energy: -127.509 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1450.221722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.221722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.021722 (E_RNA) where: Base-Base interactions energy: -790.432 where: short stacking energy: -337.818 Base-Backbone interact. energy: -1.629 local terms energy: -398.960495 where: bonds (distance) C4'-P energy: -74.555 bonds (distance) P-C4' energy: -73.997 flat angles C4'-P-C4' energy: -90.010 flat angles P-C4'-P energy: -53.693 tors. eta vs tors. theta energy: -106.705 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1338.974970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.974970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.974970 (E_RNA) where: Base-Base interactions energy: -729.792 where: short stacking energy: -291.468 Base-Backbone interact. energy: 0.146 local terms energy: -330.329813 where: bonds (distance) C4'-P energy: -65.141 bonds (distance) P-C4' energy: -81.625 flat angles C4'-P-C4' energy: -64.354 flat angles P-C4'-P energy: -38.304 tors. eta vs tors. theta energy: -80.907 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1205.835795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.835795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.035795 (E_RNA) where: Base-Base interactions energy: -610.963 where: short stacking energy: -249.277 Base-Backbone interact. energy: 5.893 local terms energy: -337.965956 where: bonds (distance) C4'-P energy: -69.383 bonds (distance) P-C4' energy: -85.175 flat angles C4'-P-C4' energy: -73.481 flat angles P-C4'-P energy: -45.688 tors. eta vs tors. theta energy: -64.238 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1904.868534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.868534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.468534 (E_RNA) where: Base-Base interactions energy: -1104.123 where: short stacking energy: -470.741 Base-Backbone interact. energy: 1.406 local terms energy: -517.751669 where: bonds (distance) C4'-P energy: -94.133 bonds (distance) P-C4' energy: -87.285 flat angles C4'-P-C4' energy: -113.286 flat angles P-C4'-P energy: -67.632 tors. eta vs tors. theta energy: -155.415 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1845.399724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.399724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.599724 (E_RNA) where: Base-Base interactions energy: -1073.382 where: short stacking energy: -459.808 Base-Backbone interact. energy: -0.654 local terms energy: -490.563686 where: bonds (distance) C4'-P energy: -97.590 bonds (distance) P-C4' energy: -82.569 flat angles C4'-P-C4' energy: -101.107 flat angles P-C4'-P energy: -58.598 tors. eta vs tors. theta energy: -150.700 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1839.266561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.266561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.066561 (E_RNA) where: Base-Base interactions energy: -1051.265 where: short stacking energy: -430.478 Base-Backbone interact. energy: -1.096 local terms energy: -491.706037 where: bonds (distance) C4'-P energy: -85.138 bonds (distance) P-C4' energy: -92.082 flat angles C4'-P-C4' energy: -91.984 flat angles P-C4'-P energy: -75.993 tors. eta vs tors. theta energy: -146.509 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1810.137585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.137585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.337585 (E_RNA) where: Base-Base interactions energy: -1066.803 where: short stacking energy: -440.618 Base-Backbone interact. energy: -1.419 local terms energy: -461.114704 where: bonds (distance) C4'-P energy: -76.471 bonds (distance) P-C4' energy: -73.255 flat angles C4'-P-C4' energy: -100.427 flat angles P-C4'-P energy: -66.358 tors. eta vs tors. theta energy: -144.604 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1705.458665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.458665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.058665 (E_RNA) where: Base-Base interactions energy: -1026.337 where: short stacking energy: -435.874 Base-Backbone interact. energy: -2.137 local terms energy: -437.584298 where: bonds (distance) C4'-P energy: -87.151 bonds (distance) P-C4' energy: -67.289 flat angles C4'-P-C4' energy: -87.948 flat angles P-C4'-P energy: -56.464 tors. eta vs tors. theta energy: -138.732 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1609.730451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.730451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.130451 (E_RNA) where: Base-Base interactions energy: -901.884 where: short stacking energy: -363.395 Base-Backbone interact. energy: -3.003 local terms energy: -431.244186 where: bonds (distance) C4'-P energy: -73.297 bonds (distance) P-C4' energy: -85.581 flat angles C4'-P-C4' energy: -97.837 flat angles P-C4'-P energy: -58.179 tors. eta vs tors. theta energy: -116.351 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1581.533002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.533002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.533002 (E_RNA) where: Base-Base interactions energy: -883.207 where: short stacking energy: -370.761 Base-Backbone interact. energy: -1.207 local terms energy: -409.118989 where: bonds (distance) C4'-P energy: -64.286 bonds (distance) P-C4' energy: -78.203 flat angles C4'-P-C4' energy: -81.782 flat angles P-C4'-P energy: -60.439 tors. eta vs tors. theta energy: -124.409 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1393.498724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.498724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.898724 (E_RNA) where: Base-Base interactions energy: -805.691 where: short stacking energy: -318.954 Base-Backbone interact. energy: -0.057 local terms energy: -350.151295 where: bonds (distance) C4'-P energy: -59.566 bonds (distance) P-C4' energy: -75.930 flat angles C4'-P-C4' energy: -87.519 flat angles P-C4'-P energy: -48.559 tors. eta vs tors. theta energy: -78.577 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1344.047664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.047664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.847664 (E_RNA) where: Base-Base interactions energy: -724.045 where: short stacking energy: -286.774 Base-Backbone interact. energy: 2.483 local terms energy: -354.285673 where: bonds (distance) C4'-P energy: -80.186 bonds (distance) P-C4' energy: -67.959 flat angles C4'-P-C4' energy: -75.803 flat angles P-C4'-P energy: -54.158 tors. eta vs tors. theta energy: -76.180 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1218.131356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.131356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.931356 (E_RNA) where: Base-Base interactions energy: -667.091 where: short stacking energy: -266.872 Base-Backbone interact. energy: 3.715 local terms energy: -313.555384 where: bonds (distance) C4'-P energy: -77.041 bonds (distance) P-C4' energy: -62.600 flat angles C4'-P-C4' energy: -74.205 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -67.959 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1876.590975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.590975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.190975 (E_RNA) where: Base-Base interactions energy: -1062.666 where: short stacking energy: -490.147 Base-Backbone interact. energy: -0.817 local terms energy: -519.707774 where: bonds (distance) C4'-P energy: -94.951 bonds (distance) P-C4' energy: -84.088 flat angles C4'-P-C4' energy: -108.658 flat angles P-C4'-P energy: -74.632 tors. eta vs tors. theta energy: -157.378 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1836.801879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.801879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.201879 (E_RNA) where: Base-Base interactions energy: -1069.259 where: short stacking energy: -437.190 Base-Backbone interact. energy: -1.928 local terms energy: -474.014505 where: bonds (distance) C4'-P energy: -81.204 bonds (distance) P-C4' energy: -92.239 flat angles C4'-P-C4' energy: -89.100 flat angles P-C4'-P energy: -73.041 tors. eta vs tors. theta energy: -138.430 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1825.052933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.052933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.252933 (E_RNA) where: Base-Base interactions energy: -1028.941 where: short stacking energy: -427.024 Base-Backbone interact. energy: -1.758 local terms energy: -495.553178 where: bonds (distance) C4'-P energy: -100.217 bonds (distance) P-C4' energy: -82.695 flat angles C4'-P-C4' energy: -105.930 flat angles P-C4'-P energy: -59.321 tors. eta vs tors. theta energy: -147.390 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1784.748497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.748497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.348497 (E_RNA) where: Base-Base interactions energy: -1042.697 where: short stacking energy: -432.811 Base-Backbone interact. energy: -2.692 local terms energy: -472.959179 where: bonds (distance) C4'-P energy: -76.221 bonds (distance) P-C4' energy: -80.956 flat angles C4'-P-C4' energy: -107.941 flat angles P-C4'-P energy: -64.658 tors. eta vs tors. theta energy: -143.182 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1744.316471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.316471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.316471 (E_RNA) where: Base-Base interactions energy: -1018.708 where: short stacking energy: -422.881 Base-Backbone interact. energy: -1.906 local terms energy: -444.702708 where: bonds (distance) C4'-P energy: -67.374 bonds (distance) P-C4' energy: -72.097 flat angles C4'-P-C4' energy: -93.756 flat angles P-C4'-P energy: -64.242 tors. eta vs tors. theta energy: -147.234 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1600.555902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.555902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.755902 (E_RNA) where: Base-Base interactions energy: -915.860 where: short stacking energy: -374.405 Base-Backbone interact. energy: -2.047 local terms energy: -410.848812 where: bonds (distance) C4'-P energy: -64.194 bonds (distance) P-C4' energy: -96.153 flat angles C4'-P-C4' energy: -87.379 flat angles P-C4'-P energy: -52.413 tors. eta vs tors. theta energy: -110.709 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1630.123037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.123037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.923037 (E_RNA) where: Base-Base interactions energy: -926.802 where: short stacking energy: -392.418 Base-Backbone interact. energy: 3.111 local terms energy: -420.232151 where: bonds (distance) C4'-P energy: -65.509 bonds (distance) P-C4' energy: -79.457 flat angles C4'-P-C4' energy: -94.837 flat angles P-C4'-P energy: -46.846 tors. eta vs tors. theta energy: -133.584 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1439.216057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.216057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.416057 (E_RNA) where: Base-Base interactions energy: -803.435 where: short stacking energy: -324.920 Base-Backbone interact. energy: 0.274 local terms energy: -373.255507 where: bonds (distance) C4'-P energy: -64.480 bonds (distance) P-C4' energy: -77.737 flat angles C4'-P-C4' energy: -92.723 flat angles P-C4'-P energy: -41.453 tors. eta vs tors. theta energy: -96.863 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1352.385486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.385486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.185486 (E_RNA) where: Base-Base interactions energy: -751.803 where: short stacking energy: -296.812 Base-Backbone interact. energy: -0.552 local terms energy: -322.830581 where: bonds (distance) C4'-P energy: -80.793 bonds (distance) P-C4' energy: -50.723 flat angles C4'-P-C4' energy: -67.219 flat angles P-C4'-P energy: -44.813 tors. eta vs tors. theta energy: -79.283 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1204.918131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.918131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.318131 (E_RNA) where: Base-Base interactions energy: -662.119 where: short stacking energy: -252.829 Base-Backbone interact. energy: 3.613 local terms energy: -308.811693 where: bonds (distance) C4'-P energy: -56.326 bonds (distance) P-C4' energy: -69.147 flat angles C4'-P-C4' energy: -86.657 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -60.595 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1888.687721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.687721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.887721 (E_RNA) where: Base-Base interactions energy: -1089.109 where: short stacking energy: -457.849 Base-Backbone interact. energy: 0.545 local terms energy: -510.323626 where: bonds (distance) C4'-P energy: -89.294 bonds (distance) P-C4' energy: -93.319 flat angles C4'-P-C4' energy: -101.310 flat angles P-C4'-P energy: -77.986 tors. eta vs tors. theta energy: -148.414 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1853.992240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.992240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.592240 (E_RNA) where: Base-Base interactions energy: -1074.778 where: short stacking energy: -471.325 Base-Backbone interact. energy: -1.242 local terms energy: -484.572260 where: bonds (distance) C4'-P energy: -85.963 bonds (distance) P-C4' energy: -85.233 flat angles C4'-P-C4' energy: -97.626 flat angles P-C4'-P energy: -61.890 tors. eta vs tors. theta energy: -153.861 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1822.215991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.215991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.615991 (E_RNA) where: Base-Base interactions energy: -1040.549 where: short stacking energy: -423.540 Base-Backbone interact. energy: 0.764 local terms energy: -481.830531 where: bonds (distance) C4'-P energy: -85.694 bonds (distance) P-C4' energy: -75.937 flat angles C4'-P-C4' energy: -104.017 flat angles P-C4'-P energy: -74.550 tors. eta vs tors. theta energy: -141.633 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1774.937201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.937201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.537201 (E_RNA) where: Base-Base interactions energy: -1050.366 where: short stacking energy: -425.629 Base-Backbone interact. energy: -2.237 local terms energy: -455.933993 where: bonds (distance) C4'-P energy: -70.134 bonds (distance) P-C4' energy: -81.879 flat angles C4'-P-C4' energy: -95.542 flat angles P-C4'-P energy: -70.540 tors. eta vs tors. theta energy: -137.839 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1808.247216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.247216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.247216 (E_RNA) where: Base-Base interactions energy: -1040.013 where: short stacking energy: -441.886 Base-Backbone interact. energy: 0.203 local terms energy: -471.437057 where: bonds (distance) C4'-P energy: -75.593 bonds (distance) P-C4' energy: -88.319 flat angles C4'-P-C4' energy: -98.761 flat angles P-C4'-P energy: -67.301 tors. eta vs tors. theta energy: -141.464 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1587.891866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.891866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.891866 (E_RNA) where: Base-Base interactions energy: -911.957 where: short stacking energy: -377.305 Base-Backbone interact. energy: -0.524 local terms energy: -405.411623 where: bonds (distance) C4'-P energy: -69.347 bonds (distance) P-C4' energy: -68.134 flat angles C4'-P-C4' energy: -94.127 flat angles P-C4'-P energy: -48.222 tors. eta vs tors. theta energy: -125.583 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1614.950702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.950702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.350702 (E_RNA) where: Base-Base interactions energy: -908.738 where: short stacking energy: -387.346 Base-Backbone interact. energy: 0.493 local terms energy: -415.105568 where: bonds (distance) C4'-P energy: -78.255 bonds (distance) P-C4' energy: -84.563 flat angles C4'-P-C4' energy: -75.889 flat angles P-C4'-P energy: -48.546 tors. eta vs tors. theta energy: -127.853 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1458.145333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.145333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.345333 (E_RNA) where: Base-Base interactions energy: -809.669 where: short stacking energy: -338.826 Base-Backbone interact. energy: -3.373 local terms energy: -391.303785 where: bonds (distance) C4'-P energy: -71.910 bonds (distance) P-C4' energy: -69.377 flat angles C4'-P-C4' energy: -90.565 flat angles P-C4'-P energy: -64.293 tors. eta vs tors. theta energy: -95.158 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1346.588478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.588478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.788478 (E_RNA) where: Base-Base interactions energy: -729.371 where: short stacking energy: -292.801 Base-Backbone interact. energy: -2.214 local terms energy: -352.203488 where: bonds (distance) C4'-P energy: -67.980 bonds (distance) P-C4' energy: -87.610 flat angles C4'-P-C4' energy: -78.428 flat angles P-C4'-P energy: -44.724 tors. eta vs tors. theta energy: -73.462 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1207.111476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.111476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.311476 (E_RNA) where: Base-Base interactions energy: -627.832 where: short stacking energy: -244.576 Base-Backbone interact. energy: -0.864 local terms energy: -333.615811 where: bonds (distance) C4'-P energy: -82.977 bonds (distance) P-C4' energy: -74.354 flat angles C4'-P-C4' energy: -84.711 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -56.088 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1875.346940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.346940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.146940 (E_RNA) where: Base-Base interactions energy: -1080.089 where: short stacking energy: -459.048 Base-Backbone interact. energy: -1.276 local terms energy: -498.782611 where: bonds (distance) C4'-P energy: -87.718 bonds (distance) P-C4' energy: -87.869 flat angles C4'-P-C4' energy: -103.523 flat angles P-C4'-P energy: -67.954 tors. eta vs tors. theta energy: -151.719 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1854.344795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.344795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.544795 (E_RNA) where: Base-Base interactions energy: -1066.324 where: short stacking energy: -461.317 Base-Backbone interact. energy: -1.903 local terms energy: -496.317921 where: bonds (distance) C4'-P energy: -90.638 bonds (distance) P-C4' energy: -98.976 flat angles C4'-P-C4' energy: -91.422 flat angles P-C4'-P energy: -65.736 tors. eta vs tors. theta energy: -149.547 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1849.867474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.867474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.867474 (E_RNA) where: Base-Base interactions energy: -1073.703 where: short stacking energy: -451.730 Base-Backbone interact. energy: -2.991 local terms energy: -476.174171 where: bonds (distance) C4'-P energy: -80.923 bonds (distance) P-C4' energy: -80.658 flat angles C4'-P-C4' energy: -104.197 flat angles P-C4'-P energy: -69.578 tors. eta vs tors. theta energy: -140.819 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1765.040821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.040821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.040821 (E_RNA) where: Base-Base interactions energy: -1029.253 where: short stacking energy: -420.017 Base-Backbone interact. energy: 3.837 local terms energy: -460.625098 where: bonds (distance) C4'-P energy: -65.560 bonds (distance) P-C4' energy: -83.967 flat angles C4'-P-C4' energy: -100.040 flat angles P-C4'-P energy: -65.534 tors. eta vs tors. theta energy: -145.524 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1760.660828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.660828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.060828 (E_RNA) where: Base-Base interactions energy: -1031.985 where: short stacking energy: -405.827 Base-Backbone interact. energy: -1.485 local terms energy: -462.590772 where: bonds (distance) C4'-P energy: -94.004 bonds (distance) P-C4' energy: -71.601 flat angles C4'-P-C4' energy: -91.385 flat angles P-C4'-P energy: -67.938 tors. eta vs tors. theta energy: -137.663 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1608.789562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.789562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.989562 (E_RNA) where: Base-Base interactions energy: -904.413 where: short stacking energy: -367.798 Base-Backbone interact. energy: 0.289 local terms energy: -423.865299 where: bonds (distance) C4'-P energy: -80.810 bonds (distance) P-C4' energy: -64.184 flat angles C4'-P-C4' energy: -97.723 flat angles P-C4'-P energy: -55.534 tors. eta vs tors. theta energy: -125.613 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1567.991805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.991805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.191805 (E_RNA) where: Base-Base interactions energy: -913.459 where: short stacking energy: -353.767 Base-Backbone interact. energy: 1.686 local terms energy: -384.418063 where: bonds (distance) C4'-P energy: -62.312 bonds (distance) P-C4' energy: -86.312 flat angles C4'-P-C4' energy: -87.326 flat angles P-C4'-P energy: -44.141 tors. eta vs tors. theta energy: -104.328 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1436.832949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.832949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.032949 (E_RNA) where: Base-Base interactions energy: -809.805 where: short stacking energy: -326.512 Base-Backbone interact. energy: 2.249 local terms energy: -384.476745 where: bonds (distance) C4'-P energy: -90.903 bonds (distance) P-C4' energy: -69.665 flat angles C4'-P-C4' energy: -78.927 flat angles P-C4'-P energy: -52.302 tors. eta vs tors. theta energy: -92.680 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1347.143314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.143314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.743314 (E_RNA) where: Base-Base interactions energy: -717.795 where: short stacking energy: -289.544 Base-Backbone interact. energy: 0.273 local terms energy: -372.221965 where: bonds (distance) C4'-P energy: -76.723 bonds (distance) P-C4' energy: -80.272 flat angles C4'-P-C4' energy: -72.353 flat angles P-C4'-P energy: -56.834 tors. eta vs tors. theta energy: -86.039 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1111.420957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.420957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.820957 (E_RNA) where: Base-Base interactions energy: -621.960 where: short stacking energy: -235.710 Base-Backbone interact. energy: 2.652 local terms energy: -290.513762 where: bonds (distance) C4'-P energy: -73.663 bonds (distance) P-C4' energy: -72.073 flat angles C4'-P-C4' energy: -63.769 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1859.179093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.179093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.779093 (E_RNA) where: Base-Base interactions energy: -1063.042 where: short stacking energy: -434.373 Base-Backbone interact. energy: -1.903 local terms energy: -509.834060 where: bonds (distance) C4'-P energy: -98.048 bonds (distance) P-C4' energy: -99.271 flat angles C4'-P-C4' energy: -105.280 flat angles P-C4'-P energy: -65.025 tors. eta vs tors. theta energy: -142.210 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1832.000179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.000179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.000179 (E_RNA) where: Base-Base interactions energy: -1064.680 where: short stacking energy: -447.822 Base-Backbone interact. energy: 0.390 local terms energy: -470.709820 where: bonds (distance) C4'-P energy: -82.669 bonds (distance) P-C4' energy: -82.479 flat angles C4'-P-C4' energy: -96.597 flat angles P-C4'-P energy: -62.441 tors. eta vs tors. theta energy: -146.524 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1863.792108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.792108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.392108 (E_RNA) where: Base-Base interactions energy: -1073.089 where: short stacking energy: -443.824 Base-Backbone interact. energy: 1.196 local terms energy: -498.499128 where: bonds (distance) C4'-P energy: -97.049 bonds (distance) P-C4' energy: -81.168 flat angles C4'-P-C4' energy: -98.403 flat angles P-C4'-P energy: -70.085 tors. eta vs tors. theta energy: -151.795 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1798.664874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.664874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.264874 (E_RNA) where: Base-Base interactions energy: -1035.810 where: short stacking energy: -450.392 Base-Backbone interact. energy: 1.100 local terms energy: -479.555389 where: bonds (distance) C4'-P energy: -75.707 bonds (distance) P-C4' energy: -96.680 flat angles C4'-P-C4' energy: -94.498 flat angles P-C4'-P energy: -71.970 tors. eta vs tors. theta energy: -140.701 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1740.928138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.928138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.128138 (E_RNA) where: Base-Base interactions energy: -1035.925 where: short stacking energy: -430.757 Base-Backbone interact. energy: 3.201 local terms energy: -454.403644 where: bonds (distance) C4'-P energy: -79.529 bonds (distance) P-C4' energy: -80.720 flat angles C4'-P-C4' energy: -96.375 flat angles P-C4'-P energy: -55.647 tors. eta vs tors. theta energy: -142.133 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1637.039470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.039470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.639470 (E_RNA) where: Base-Base interactions energy: -897.590 where: short stacking energy: -388.214 Base-Backbone interact. energy: -0.572 local terms energy: -436.477298 where: bonds (distance) C4'-P energy: -68.277 bonds (distance) P-C4' energy: -83.219 flat angles C4'-P-C4' energy: -97.269 flat angles P-C4'-P energy: -61.882 tors. eta vs tors. theta energy: -125.830 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1495.511098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.511098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.511098 (E_RNA) where: Base-Base interactions energy: -864.597 where: short stacking energy: -341.367 Base-Backbone interact. energy: 1.201 local terms energy: -371.115626 where: bonds (distance) C4'-P energy: -76.520 bonds (distance) P-C4' energy: -76.546 flat angles C4'-P-C4' energy: -76.592 flat angles P-C4'-P energy: -43.307 tors. eta vs tors. theta energy: -98.152 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1494.496907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.496907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.696907 (E_RNA) where: Base-Base interactions energy: -833.042 where: short stacking energy: -336.590 Base-Backbone interact. energy: 1.346 local terms energy: -391.000878 where: bonds (distance) C4'-P energy: -69.630 bonds (distance) P-C4' energy: -72.902 flat angles C4'-P-C4' energy: -84.796 flat angles P-C4'-P energy: -53.409 tors. eta vs tors. theta energy: -110.264 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1369.263618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.263618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.263618 (E_RNA) where: Base-Base interactions energy: -735.574 where: short stacking energy: -308.570 Base-Backbone interact. energy: 2.372 local terms energy: -348.061539 where: bonds (distance) C4'-P energy: -69.250 bonds (distance) P-C4' energy: -70.258 flat angles C4'-P-C4' energy: -75.204 flat angles P-C4'-P energy: -38.674 tors. eta vs tors. theta energy: -94.675 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1096.504830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.504830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.304830 (E_RNA) where: Base-Base interactions energy: -612.399 where: short stacking energy: -229.238 Base-Backbone interact. energy: 2.278 local terms energy: -281.184532 where: bonds (distance) C4'-P energy: -49.402 bonds (distance) P-C4' energy: -72.922 flat angles C4'-P-C4' energy: -57.941 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -62.258 Dist. restrs. and SS energy: -205.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1868.756760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.756760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.356760 (E_RNA) where: Base-Base interactions energy: -1079.193 where: short stacking energy: -475.546 Base-Backbone interact. energy: -2.380 local terms energy: -493.783008 where: bonds (distance) C4'-P energy: -88.133 bonds (distance) P-C4' energy: -91.998 flat angles C4'-P-C4' energy: -96.222 flat angles P-C4'-P energy: -70.119 tors. eta vs tors. theta energy: -147.310 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1841.660918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.660918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.660918 (E_RNA) where: Base-Base interactions energy: -1059.111 where: short stacking energy: -454.334 Base-Backbone interact. energy: 3.980 local terms energy: -489.529730 where: bonds (distance) C4'-P energy: -87.691 bonds (distance) P-C4' energy: -81.726 flat angles C4'-P-C4' energy: -99.014 flat angles P-C4'-P energy: -73.992 tors. eta vs tors. theta energy: -147.106 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1840.981446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.981446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.181446 (E_RNA) where: Base-Base interactions energy: -1059.760 where: short stacking energy: -455.765 Base-Backbone interact. energy: 2.032 local terms energy: -493.452994 where: bonds (distance) C4'-P energy: -88.910 bonds (distance) P-C4' energy: -97.517 flat angles C4'-P-C4' energy: -99.517 flat angles P-C4'-P energy: -56.760 tors. eta vs tors. theta energy: -150.749 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1778.819380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.819380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.619380 (E_RNA) where: Base-Base interactions energy: -1023.801 where: short stacking energy: -408.782 Base-Backbone interact. energy: -1.929 local terms energy: -457.888705 where: bonds (distance) C4'-P energy: -76.443 bonds (distance) P-C4' energy: -88.412 flat angles C4'-P-C4' energy: -99.788 flat angles P-C4'-P energy: -62.341 tors. eta vs tors. theta energy: -130.905 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1712.491257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.491257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.091257 (E_RNA) where: Base-Base interactions energy: -993.783 where: short stacking energy: -395.684 Base-Backbone interact. energy: 0.488 local terms energy: -461.796157 where: bonds (distance) C4'-P energy: -76.673 bonds (distance) P-C4' energy: -84.265 flat angles C4'-P-C4' energy: -96.685 flat angles P-C4'-P energy: -69.260 tors. eta vs tors. theta energy: -134.912 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1633.980340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.980340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.780340 (E_RNA) where: Base-Base interactions energy: -939.879 where: short stacking energy: -402.034 Base-Backbone interact. energy: 1.808 local terms energy: -418.709705 where: bonds (distance) C4'-P energy: -78.557 bonds (distance) P-C4' energy: -63.568 flat angles C4'-P-C4' energy: -77.980 flat angles P-C4'-P energy: -66.174 tors. eta vs tors. theta energy: -132.431 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1456.133999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.133999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.733999 (E_RNA) where: Base-Base interactions energy: -808.681 where: short stacking energy: -319.001 Base-Backbone interact. energy: -0.055 local terms energy: -362.998284 where: bonds (distance) C4'-P energy: -64.333 bonds (distance) P-C4' energy: -70.531 flat angles C4'-P-C4' energy: -83.165 flat angles P-C4'-P energy: -46.853 tors. eta vs tors. theta energy: -98.115 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1524.402966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.402966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.602966 (E_RNA) where: Base-Base interactions energy: -861.011 where: short stacking energy: -341.296 Base-Backbone interact. energy: -0.495 local terms energy: -373.096961 where: bonds (distance) C4'-P energy: -68.923 bonds (distance) P-C4' energy: -74.840 flat angles C4'-P-C4' energy: -89.426 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -106.349 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1381.349819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.349819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.149819 (E_RNA) where: Base-Base interactions energy: -764.393 where: short stacking energy: -293.861 Base-Backbone interact. energy: -1.865 local terms energy: -337.891775 where: bonds (distance) C4'-P energy: -59.450 bonds (distance) P-C4' energy: -80.153 flat angles C4'-P-C4' energy: -78.421 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -83.610 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1069.247950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.247950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.647950 (E_RNA) where: Base-Base interactions energy: -574.506 where: short stacking energy: -215.422 Base-Backbone interact. energy: -0.637 local terms energy: -292.504059 where: bonds (distance) C4'-P energy: -68.680 bonds (distance) P-C4' energy: -67.754 flat angles C4'-P-C4' energy: -56.709 flat angles P-C4'-P energy: -46.055 tors. eta vs tors. theta energy: -53.306 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1882.932896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.932896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.532896 (E_RNA) where: Base-Base interactions energy: -1102.834 where: short stacking energy: -469.617 Base-Backbone interact. energy: -0.337 local terms energy: -477.361436 where: bonds (distance) C4'-P energy: -85.821 bonds (distance) P-C4' energy: -78.306 flat angles C4'-P-C4' energy: -102.018 flat angles P-C4'-P energy: -71.303 tors. eta vs tors. theta energy: -139.913 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1836.986903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.986903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.186903 (E_RNA) where: Base-Base interactions energy: -1049.688 where: short stacking energy: -449.960 Base-Backbone interact. energy: -0.774 local terms energy: -487.725741 where: bonds (distance) C4'-P energy: -73.957 bonds (distance) P-C4' energy: -91.496 flat angles C4'-P-C4' energy: -102.210 flat angles P-C4'-P energy: -71.163 tors. eta vs tors. theta energy: -148.901 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1833.765692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.765692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.765692 (E_RNA) where: Base-Base interactions energy: -1039.275 where: short stacking energy: -437.162 Base-Backbone interact. energy: 0.436 local terms energy: -488.926340 where: bonds (distance) C4'-P energy: -93.024 bonds (distance) P-C4' energy: -81.583 flat angles C4'-P-C4' energy: -95.035 flat angles P-C4'-P energy: -71.409 tors. eta vs tors. theta energy: -147.876 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1809.367829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.367829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.767829 (E_RNA) where: Base-Base interactions energy: -1029.116 where: short stacking energy: -448.644 Base-Backbone interact. energy: -1.378 local terms energy: -487.273616 where: bonds (distance) C4'-P energy: -79.010 bonds (distance) P-C4' energy: -95.036 flat angles C4'-P-C4' energy: -98.582 flat angles P-C4'-P energy: -68.691 tors. eta vs tors. theta energy: -145.956 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1731.869168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.869168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.469168 (E_RNA) where: Base-Base interactions energy: -1044.381 where: short stacking energy: -436.721 Base-Backbone interact. energy: 0.278 local terms energy: -439.366476 where: bonds (distance) C4'-P energy: -82.230 bonds (distance) P-C4' energy: -68.452 flat angles C4'-P-C4' energy: -90.078 flat angles P-C4'-P energy: -58.658 tors. eta vs tors. theta energy: -139.948 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1643.433565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.433565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.033565 (E_RNA) where: Base-Base interactions energy: -924.816 where: short stacking energy: -393.678 Base-Backbone interact. energy: -1.626 local terms energy: -405.591965 where: bonds (distance) C4'-P energy: -66.487 bonds (distance) P-C4' energy: -77.698 flat angles C4'-P-C4' energy: -76.869 flat angles P-C4'-P energy: -57.215 tors. eta vs tors. theta energy: -127.323 Dist. restrs. and SS energy: -311.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1533.103185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.103185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.503185 (E_RNA) where: Base-Base interactions energy: -873.527 where: short stacking energy: -363.443 Base-Backbone interact. energy: 3.149 local terms energy: -389.125327 where: bonds (distance) C4'-P energy: -59.622 bonds (distance) P-C4' energy: -77.546 flat angles C4'-P-C4' energy: -81.620 flat angles P-C4'-P energy: -54.769 tors. eta vs tors. theta energy: -115.568 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1481.509735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.509735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.509735 (E_RNA) where: Base-Base interactions energy: -846.724 where: short stacking energy: -328.923 Base-Backbone interact. energy: 2.117 local terms energy: -384.903008 where: bonds (distance) C4'-P energy: -66.130 bonds (distance) P-C4' energy: -80.893 flat angles C4'-P-C4' energy: -80.200 flat angles P-C4'-P energy: -52.212 tors. eta vs tors. theta energy: -105.467 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1327.339347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.339347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.939347 (E_RNA) where: Base-Base interactions energy: -754.571 where: short stacking energy: -295.510 Base-Backbone interact. energy: 7.195 local terms energy: -322.563956 where: bonds (distance) C4'-P energy: -68.989 bonds (distance) P-C4' energy: -69.874 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -50.978 tors. eta vs tors. theta energy: -84.499 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1151.416355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.416355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.216355 (E_RNA) where: Base-Base interactions energy: -651.226 where: short stacking energy: -234.486 Base-Backbone interact. energy: -0.847 local terms energy: -285.143223 where: bonds (distance) C4'-P energy: -75.983 bonds (distance) P-C4' energy: -52.299 flat angles C4'-P-C4' energy: -58.830 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -62.590 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1872.696847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.696847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.896847 (E_RNA) where: Base-Base interactions energy: -1082.233 where: short stacking energy: -466.255 Base-Backbone interact. energy: -0.155 local terms energy: -491.509357 where: bonds (distance) C4'-P energy: -75.662 bonds (distance) P-C4' energy: -93.727 flat angles C4'-P-C4' energy: -104.388 flat angles P-C4'-P energy: -68.842 tors. eta vs tors. theta energy: -148.890 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1869.372782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.372782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.572782 (E_RNA) where: Base-Base interactions energy: -1084.790 where: short stacking energy: -441.973 Base-Backbone interact. energy: 0.955 local terms energy: -486.737370 where: bonds (distance) C4'-P energy: -88.186 bonds (distance) P-C4' energy: -80.384 flat angles C4'-P-C4' energy: -104.192 flat angles P-C4'-P energy: -65.096 tors. eta vs tors. theta energy: -148.880 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1814.149874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.149874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.749874 (E_RNA) where: Base-Base interactions energy: -1059.914 where: short stacking energy: -433.246 Base-Backbone interact. energy: -1.145 local terms energy: -459.690965 where: bonds (distance) C4'-P energy: -81.478 bonds (distance) P-C4' energy: -73.218 flat angles C4'-P-C4' energy: -96.556 flat angles P-C4'-P energy: -59.303 tors. eta vs tors. theta energy: -149.136 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1790.072916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.072916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.272916 (E_RNA) where: Base-Base interactions energy: -1056.541 where: short stacking energy: -440.616 Base-Backbone interact. energy: 2.592 local terms energy: -446.323454 where: bonds (distance) C4'-P energy: -65.303 bonds (distance) P-C4' energy: -86.478 flat angles C4'-P-C4' energy: -88.726 flat angles P-C4'-P energy: -60.733 tors. eta vs tors. theta energy: -145.083 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1732.556523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.556523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.156523 (E_RNA) where: Base-Base interactions energy: -1022.015 where: short stacking energy: -416.009 Base-Backbone interact. energy: -0.084 local terms energy: -444.057011 where: bonds (distance) C4'-P energy: -73.798 bonds (distance) P-C4' energy: -78.609 flat angles C4'-P-C4' energy: -94.352 flat angles P-C4'-P energy: -57.699 tors. eta vs tors. theta energy: -139.599 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1611.777182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.777182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.777182 (E_RNA) where: Base-Base interactions energy: -894.498 where: short stacking energy: -381.381 Base-Backbone interact. energy: 0.484 local terms energy: -429.762733 where: bonds (distance) C4'-P energy: -74.713 bonds (distance) P-C4' energy: -85.656 flat angles C4'-P-C4' energy: -99.154 flat angles P-C4'-P energy: -48.120 tors. eta vs tors. theta energy: -122.119 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1558.892774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.892774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.692774 (E_RNA) where: Base-Base interactions energy: -894.989 where: short stacking energy: -365.398 Base-Backbone interact. energy: 3.594 local terms energy: -399.297662 where: bonds (distance) C4'-P energy: -69.165 bonds (distance) P-C4' energy: -71.554 flat angles C4'-P-C4' energy: -77.070 flat angles P-C4'-P energy: -58.991 tors. eta vs tors. theta energy: -122.517 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1536.573333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.573333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.973333 (E_RNA) where: Base-Base interactions energy: -898.086 where: short stacking energy: -344.595 Base-Backbone interact. energy: 4.530 local terms energy: -387.416678 where: bonds (distance) C4'-P energy: -70.483 bonds (distance) P-C4' energy: -67.075 flat angles C4'-P-C4' energy: -76.657 flat angles P-C4'-P energy: -51.102 tors. eta vs tors. theta energy: -122.100 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1336.448828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.448828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.048828 (E_RNA) where: Base-Base interactions energy: -761.341 where: short stacking energy: -297.052 Base-Backbone interact. energy: -0.048 local terms energy: -326.659638 where: bonds (distance) C4'-P energy: -69.979 bonds (distance) P-C4' energy: -69.588 flat angles C4'-P-C4' energy: -79.188 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -76.621 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1169.365124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.365124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.765124 (E_RNA) where: Base-Base interactions energy: -655.926 where: short stacking energy: -250.923 Base-Backbone interact. energy: -0.947 local terms energy: -301.892324 where: bonds (distance) C4'-P energy: -68.969 bonds (distance) P-C4' energy: -68.670 flat angles C4'-P-C4' energy: -62.957 flat angles P-C4'-P energy: -42.014 tors. eta vs tors. theta energy: -59.282 Dist. restrs. and SS energy: -210.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1896.294047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.294047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.894047 (E_RNA) where: Base-Base interactions energy: -1098.418 where: short stacking energy: -458.738 Base-Backbone interact. energy: 0.048 local terms energy: -495.524380 where: bonds (distance) C4'-P energy: -90.885 bonds (distance) P-C4' energy: -84.726 flat angles C4'-P-C4' energy: -102.248 flat angles P-C4'-P energy: -68.128 tors. eta vs tors. theta energy: -149.536 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1852.331939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.331939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.131939 (E_RNA) where: Base-Base interactions energy: -1059.414 where: short stacking energy: -453.246 Base-Backbone interact. energy: -1.995 local terms energy: -495.722459 where: bonds (distance) C4'-P energy: -82.147 bonds (distance) P-C4' energy: -91.399 flat angles C4'-P-C4' energy: -104.130 flat angles P-C4'-P energy: -62.720 tors. eta vs tors. theta energy: -155.326 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1829.520966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.520966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.720966 (E_RNA) where: Base-Base interactions energy: -1057.806 where: short stacking energy: -427.102 Base-Backbone interact. energy: -0.737 local terms energy: -481.177838 where: bonds (distance) C4'-P energy: -83.508 bonds (distance) P-C4' energy: -84.396 flat angles C4'-P-C4' energy: -102.420 flat angles P-C4'-P energy: -65.636 tors. eta vs tors. theta energy: -145.217 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1783.461595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.461595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.861595 (E_RNA) where: Base-Base interactions energy: -1007.706 where: short stacking energy: -411.823 Base-Backbone interact. energy: 1.039 local terms energy: -494.194859 where: bonds (distance) C4'-P energy: -94.634 bonds (distance) P-C4' energy: -86.941 flat angles C4'-P-C4' energy: -103.868 flat angles P-C4'-P energy: -64.157 tors. eta vs tors. theta energy: -144.594 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1694.726633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.726633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.726633 (E_RNA) where: Base-Base interactions energy: -980.938 where: short stacking energy: -415.936 Base-Backbone interact. energy: 2.637 local terms energy: -455.425909 where: bonds (distance) C4'-P energy: -74.275 bonds (distance) P-C4' energy: -71.100 flat angles C4'-P-C4' energy: -94.663 flat angles P-C4'-P energy: -71.905 tors. eta vs tors. theta energy: -143.482 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1660.638839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.638839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.638839 (E_RNA) where: Base-Base interactions energy: -920.388 where: short stacking energy: -384.739 Base-Backbone interact. energy: -1.036 local terms energy: -433.215273 where: bonds (distance) C4'-P energy: -76.042 bonds (distance) P-C4' energy: -77.621 flat angles C4'-P-C4' energy: -90.785 flat angles P-C4'-P energy: -53.320 tors. eta vs tors. theta energy: -135.448 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1555.595484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.595484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.995484 (E_RNA) where: Base-Base interactions energy: -864.597 where: short stacking energy: -346.684 Base-Backbone interact. energy: 1.326 local terms energy: -409.724982 where: bonds (distance) C4'-P energy: -85.159 bonds (distance) P-C4' energy: -76.787 flat angles C4'-P-C4' energy: -85.428 flat angles P-C4'-P energy: -54.410 tors. eta vs tors. theta energy: -107.940 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1500.882587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.882587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.682587 (E_RNA) where: Base-Base interactions energy: -848.396 where: short stacking energy: -343.858 Base-Backbone interact. energy: 3.257 local terms energy: -396.543340 where: bonds (distance) C4'-P energy: -78.758 bonds (distance) P-C4' energy: -80.145 flat angles C4'-P-C4' energy: -89.669 flat angles P-C4'-P energy: -40.901 tors. eta vs tors. theta energy: -107.071 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1342.765999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.765999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.965999 (E_RNA) where: Base-Base interactions energy: -712.660 where: short stacking energy: -278.653 Base-Backbone interact. energy: -1.704 local terms energy: -356.602259 where: bonds (distance) C4'-P energy: -63.276 bonds (distance) P-C4' energy: -75.689 flat angles C4'-P-C4' energy: -73.575 flat angles P-C4'-P energy: -50.751 tors. eta vs tors. theta energy: -93.311 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1157.791545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.791545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.791545 (E_RNA) where: Base-Base interactions energy: -623.048 where: short stacking energy: -253.608 Base-Backbone interact. energy: 0.854 local terms energy: -310.596834 where: bonds (distance) C4'-P energy: -56.337 bonds (distance) P-C4' energy: -78.827 flat angles C4'-P-C4' energy: -71.942 flat angles P-C4'-P energy: -55.261 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1904.696950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.696950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.296950 (E_RNA) where: Base-Base interactions energy: -1102.786 where: short stacking energy: -469.261 Base-Backbone interact. energy: 2.087 local terms energy: -510.597979 where: bonds (distance) C4'-P energy: -84.476 bonds (distance) P-C4' energy: -88.608 flat angles C4'-P-C4' energy: -101.069 flat angles P-C4'-P energy: -81.042 tors. eta vs tors. theta energy: -155.402 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1848.503592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.503592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.303592 (E_RNA) where: Base-Base interactions energy: -1090.099 where: short stacking energy: -466.551 Base-Backbone interact. energy: -1.731 local terms energy: -479.473125 where: bonds (distance) C4'-P energy: -82.526 bonds (distance) P-C4' energy: -85.579 flat angles C4'-P-C4' energy: -94.591 flat angles P-C4'-P energy: -61.893 tors. eta vs tors. theta energy: -154.884 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1825.954564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.954564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.954564 (E_RNA) where: Base-Base interactions energy: -1043.787 where: short stacking energy: -439.016 Base-Backbone interact. energy: -0.390 local terms energy: -484.777057 where: bonds (distance) C4'-P energy: -83.655 bonds (distance) P-C4' energy: -91.186 flat angles C4'-P-C4' energy: -97.993 flat angles P-C4'-P energy: -73.483 tors. eta vs tors. theta energy: -138.460 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1781.605085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.605085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.205085 (E_RNA) where: Base-Base interactions energy: -1021.844 where: short stacking energy: -438.154 Base-Backbone interact. energy: 0.418 local terms energy: -466.779296 where: bonds (distance) C4'-P energy: -76.610 bonds (distance) P-C4' energy: -78.166 flat angles C4'-P-C4' energy: -112.239 flat angles P-C4'-P energy: -61.249 tors. eta vs tors. theta energy: -138.515 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1733.513685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.513685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.513685 (E_RNA) where: Base-Base interactions energy: -1025.221 where: short stacking energy: -432.420 Base-Backbone interact. energy: -1.580 local terms energy: -436.713497 where: bonds (distance) C4'-P energy: -78.145 bonds (distance) P-C4' energy: -70.314 flat angles C4'-P-C4' energy: -95.916 flat angles P-C4'-P energy: -59.501 tors. eta vs tors. theta energy: -132.836 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1621.667028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.667028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.267028 (E_RNA) where: Base-Base interactions energy: -896.797 where: short stacking energy: -378.760 Base-Backbone interact. energy: -0.885 local terms energy: -448.585376 where: bonds (distance) C4'-P energy: -74.797 bonds (distance) P-C4' energy: -83.066 flat angles C4'-P-C4' energy: -101.415 flat angles P-C4'-P energy: -61.609 tors. eta vs tors. theta energy: -127.699 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1519.931662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.931662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.731662 (E_RNA) where: Base-Base interactions energy: -864.172 where: short stacking energy: -328.810 Base-Backbone interact. energy: -1.023 local terms energy: -368.536361 where: bonds (distance) C4'-P energy: -67.902 bonds (distance) P-C4' energy: -67.389 flat angles C4'-P-C4' energy: -74.690 flat angles P-C4'-P energy: -56.008 tors. eta vs tors. theta energy: -102.547 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1464.361020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.361020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.761020 (E_RNA) where: Base-Base interactions energy: -833.971 where: short stacking energy: -286.842 Base-Backbone interact. energy: 2.280 local terms energy: -368.070485 where: bonds (distance) C4'-P energy: -84.621 bonds (distance) P-C4' energy: -73.518 flat angles C4'-P-C4' energy: -70.145 flat angles P-C4'-P energy: -43.981 tors. eta vs tors. theta energy: -95.806 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1353.917679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.917679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.717679 (E_RNA) where: Base-Base interactions energy: -761.663 where: short stacking energy: -300.070 Base-Backbone interact. energy: -1.267 local terms energy: -340.788192 where: bonds (distance) C4'-P energy: -67.720 bonds (distance) P-C4' energy: -66.298 flat angles C4'-P-C4' energy: -80.954 flat angles P-C4'-P energy: -40.399 tors. eta vs tors. theta energy: -85.417 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1194.220448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.220448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.420448 (E_RNA) where: Base-Base interactions energy: -670.973 where: short stacking energy: -280.511 Base-Backbone interact. energy: -0.197 local terms energy: -305.250255 where: bonds (distance) C4'-P energy: -66.988 bonds (distance) P-C4' energy: -56.452 flat angles C4'-P-C4' energy: -84.093 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -64.033 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1898.850036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.850036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.050036 (E_RNA) where: Base-Base interactions energy: -1131.386 where: short stacking energy: -478.769 Base-Backbone interact. energy: -1.374 local terms energy: -494.290713 where: bonds (distance) C4'-P energy: -77.024 bonds (distance) P-C4' energy: -91.072 flat angles C4'-P-C4' energy: -104.921 flat angles P-C4'-P energy: -68.978 tors. eta vs tors. theta energy: -152.295 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1849.688385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.688385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.088385 (E_RNA) where: Base-Base interactions energy: -1090.303 where: short stacking energy: -455.523 Base-Backbone interact. energy: -1.308 local terms energy: -475.478278 where: bonds (distance) C4'-P energy: -85.841 bonds (distance) P-C4' energy: -79.581 flat angles C4'-P-C4' energy: -99.334 flat angles P-C4'-P energy: -65.779 tors. eta vs tors. theta energy: -144.942 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1800.721838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.721838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.521838 (E_RNA) where: Base-Base interactions energy: -1046.498 where: short stacking energy: -433.046 Base-Backbone interact. energy: -1.378 local terms energy: -448.645577 where: bonds (distance) C4'-P energy: -81.318 bonds (distance) P-C4' energy: -80.607 flat angles C4'-P-C4' energy: -98.110 flat angles P-C4'-P energy: -58.805 tors. eta vs tors. theta energy: -129.805 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1782.661327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.661327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.661327 (E_RNA) where: Base-Base interactions energy: -1025.371 where: short stacking energy: -427.664 Base-Backbone interact. energy: 7.252 local terms energy: -467.542925 where: bonds (distance) C4'-P energy: -86.905 bonds (distance) P-C4' energy: -76.579 flat angles C4'-P-C4' energy: -96.541 flat angles P-C4'-P energy: -63.794 tors. eta vs tors. theta energy: -143.724 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1714.499715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.499715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.099715 (E_RNA) where: Base-Base interactions energy: -991.550 where: short stacking energy: -410.481 Base-Backbone interact. energy: -0.879 local terms energy: -455.670323 where: bonds (distance) C4'-P energy: -88.374 bonds (distance) P-C4' energy: -82.496 flat angles C4'-P-C4' energy: -95.890 flat angles P-C4'-P energy: -60.470 tors. eta vs tors. theta energy: -128.440 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1649.245966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.245966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.445966 (E_RNA) where: Base-Base interactions energy: -924.365 where: short stacking energy: -385.251 Base-Backbone interact. energy: -0.805 local terms energy: -434.275864 where: bonds (distance) C4'-P energy: -60.307 bonds (distance) P-C4' energy: -82.570 flat angles C4'-P-C4' energy: -88.932 flat angles P-C4'-P energy: -69.679 tors. eta vs tors. theta energy: -132.789 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1526.099437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.099437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.299437 (E_RNA) where: Base-Base interactions energy: -869.451 where: short stacking energy: -356.937 Base-Backbone interact. energy: -2.535 local terms energy: -391.313307 where: bonds (distance) C4'-P energy: -75.664 bonds (distance) P-C4' energy: -74.415 flat angles C4'-P-C4' energy: -79.214 flat angles P-C4'-P energy: -55.813 tors. eta vs tors. theta energy: -106.207 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1438.086348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.086348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.886348 (E_RNA) where: Base-Base interactions energy: -780.665 where: short stacking energy: -310.048 Base-Backbone interact. energy: 1.818 local terms energy: -391.039273 where: bonds (distance) C4'-P energy: -83.269 bonds (distance) P-C4' energy: -82.986 flat angles C4'-P-C4' energy: -91.298 flat angles P-C4'-P energy: -41.163 tors. eta vs tors. theta energy: -92.324 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1344.314273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.314273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.714273 (E_RNA) where: Base-Base interactions energy: -746.949 where: short stacking energy: -296.845 Base-Backbone interact. energy: 0.361 local terms energy: -342.126458 where: bonds (distance) C4'-P energy: -65.855 bonds (distance) P-C4' energy: -65.425 flat angles C4'-P-C4' energy: -73.116 flat angles P-C4'-P energy: -49.901 tors. eta vs tors. theta energy: -87.830 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1180.251744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.251744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.651744 (E_RNA) where: Base-Base interactions energy: -662.642 where: short stacking energy: -282.061 Base-Backbone interact. energy: -1.325 local terms energy: -305.684171 where: bonds (distance) C4'-P energy: -62.261 bonds (distance) P-C4' energy: -65.116 flat angles C4'-P-C4' energy: -71.597 flat angles P-C4'-P energy: -38.976 tors. eta vs tors. theta energy: -67.735 Dist. restrs. and SS energy: -210.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1884.696990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.696990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.696990 (E_RNA) where: Base-Base interactions energy: -1094.404 where: short stacking energy: -480.513 Base-Backbone interact. energy: -2.199 local terms energy: -509.093613 where: bonds (distance) C4'-P energy: -87.050 bonds (distance) P-C4' energy: -88.641 flat angles C4'-P-C4' energy: -112.846 flat angles P-C4'-P energy: -72.379 tors. eta vs tors. theta energy: -148.178 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1827.405614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.405614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.605614 (E_RNA) where: Base-Base interactions energy: -1059.436 where: short stacking energy: -428.850 Base-Backbone interact. energy: -1.920 local terms energy: -467.249309 where: bonds (distance) C4'-P energy: -86.047 bonds (distance) P-C4' energy: -86.611 flat angles C4'-P-C4' energy: -98.595 flat angles P-C4'-P energy: -61.646 tors. eta vs tors. theta energy: -134.350 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1823.579709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.579709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.579709 (E_RNA) where: Base-Base interactions energy: -1053.256 where: short stacking energy: -453.411 Base-Backbone interact. energy: -2.597 local terms energy: -470.726832 where: bonds (distance) C4'-P energy: -87.607 bonds (distance) P-C4' energy: -85.617 flat angles C4'-P-C4' energy: -90.758 flat angles P-C4'-P energy: -57.883 tors. eta vs tors. theta energy: -148.862 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1757.933658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.933658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.333658 (E_RNA) where: Base-Base interactions energy: -1018.060 where: short stacking energy: -438.058 Base-Backbone interact. energy: 0.560 local terms energy: -466.833835 where: bonds (distance) C4'-P energy: -77.937 bonds (distance) P-C4' energy: -84.748 flat angles C4'-P-C4' energy: -92.636 flat angles P-C4'-P energy: -69.138 tors. eta vs tors. theta energy: -142.375 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1709.015908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.015908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.215908 (E_RNA) where: Base-Base interactions energy: -970.491 where: short stacking energy: -385.661 Base-Backbone interact. energy: -1.338 local terms energy: -465.386643 where: bonds (distance) C4'-P energy: -85.440 bonds (distance) P-C4' energy: -85.958 flat angles C4'-P-C4' energy: -83.848 flat angles P-C4'-P energy: -71.301 tors. eta vs tors. theta energy: -138.840 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1637.108232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.108232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.308232 (E_RNA) where: Base-Base interactions energy: -942.410 where: short stacking energy: -386.025 Base-Backbone interact. energy: 0.193 local terms energy: -405.091343 where: bonds (distance) C4'-P energy: -73.150 bonds (distance) P-C4' energy: -75.378 flat angles C4'-P-C4' energy: -82.578 flat angles P-C4'-P energy: -46.233 tors. eta vs tors. theta energy: -127.753 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1523.595487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.595487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.995487 (E_RNA) where: Base-Base interactions energy: -859.653 where: short stacking energy: -352.646 Base-Backbone interact. energy: -5.189 local terms energy: -385.153337 where: bonds (distance) C4'-P energy: -61.218 bonds (distance) P-C4' energy: -69.600 flat angles C4'-P-C4' energy: -79.251 flat angles P-C4'-P energy: -61.274 tors. eta vs tors. theta energy: -113.811 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1434.491230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.491230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.491230 (E_RNA) where: Base-Base interactions energy: -794.954 where: short stacking energy: -306.389 Base-Backbone interact. energy: -1.746 local terms energy: -376.791574 where: bonds (distance) C4'-P energy: -70.424 bonds (distance) P-C4' energy: -68.321 flat angles C4'-P-C4' energy: -92.228 flat angles P-C4'-P energy: -47.701 tors. eta vs tors. theta energy: -98.117 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1336.867780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.867780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.667780 (E_RNA) where: Base-Base interactions energy: -722.455 where: short stacking energy: -259.639 Base-Backbone interact. energy: 3.795 local terms energy: -350.007554 where: bonds (distance) C4'-P energy: -61.410 bonds (distance) P-C4' energy: -70.417 flat angles C4'-P-C4' energy: -85.245 flat angles P-C4'-P energy: -37.305 tors. eta vs tors. theta energy: -95.631 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1201.253631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.253631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.053631 (E_RNA) where: Base-Base interactions energy: -660.668 where: short stacking energy: -248.231 Base-Backbone interact. energy: -2.132 local terms energy: -324.253575 where: bonds (distance) C4'-P energy: -84.336 bonds (distance) P-C4' energy: -62.988 flat angles C4'-P-C4' energy: -60.723 flat angles P-C4'-P energy: -49.457 tors. eta vs tors. theta energy: -66.750 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1872.902621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.902621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.302621 (E_RNA) where: Base-Base interactions energy: -1056.931 where: short stacking energy: -463.516 Base-Backbone interact. energy: -0.002 local terms energy: -515.369740 where: bonds (distance) C4'-P energy: -91.840 bonds (distance) P-C4' energy: -86.157 flat angles C4'-P-C4' energy: -114.329 flat angles P-C4'-P energy: -65.127 tors. eta vs tors. theta energy: -157.916 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1852.572442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.572442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.172442 (E_RNA) where: Base-Base interactions energy: -1061.929 where: short stacking energy: -446.445 Base-Backbone interact. energy: -2.947 local terms energy: -485.296481 where: bonds (distance) C4'-P energy: -78.342 bonds (distance) P-C4' energy: -90.474 flat angles C4'-P-C4' energy: -105.239 flat angles P-C4'-P energy: -61.652 tors. eta vs tors. theta energy: -149.589 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1828.221173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.221173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.621173 (E_RNA) where: Base-Base interactions energy: -1053.192 where: short stacking energy: -444.721 Base-Backbone interact. energy: -0.230 local terms energy: -483.199025 where: bonds (distance) C4'-P energy: -82.893 bonds (distance) P-C4' energy: -79.827 flat angles C4'-P-C4' energy: -102.421 flat angles P-C4'-P energy: -72.228 tors. eta vs tors. theta energy: -145.831 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1766.501149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.501149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.301149 (E_RNA) where: Base-Base interactions energy: -1024.164 where: short stacking energy: -405.683 Base-Backbone interact. energy: -1.414 local terms energy: -463.723383 where: bonds (distance) C4'-P energy: -82.677 bonds (distance) P-C4' energy: -90.473 flat angles C4'-P-C4' energy: -90.481 flat angles P-C4'-P energy: -62.902 tors. eta vs tors. theta energy: -137.190 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1729.347510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.347510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.947510 (E_RNA) where: Base-Base interactions energy: -1002.757 where: short stacking energy: -407.920 Base-Backbone interact. energy: -0.475 local terms energy: -450.715634 where: bonds (distance) C4'-P energy: -72.087 bonds (distance) P-C4' energy: -79.529 flat angles C4'-P-C4' energy: -95.714 flat angles P-C4'-P energy: -61.362 tors. eta vs tors. theta energy: -142.024 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1633.102762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.102762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.302762 (E_RNA) where: Base-Base interactions energy: -919.580 where: short stacking energy: -384.669 Base-Backbone interact. energy: -0.842 local terms energy: -413.880327 where: bonds (distance) C4'-P energy: -84.916 bonds (distance) P-C4' energy: -67.803 flat angles C4'-P-C4' energy: -86.074 flat angles P-C4'-P energy: -48.397 tors. eta vs tors. theta energy: -126.690 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1569.524013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.524013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.324013 (E_RNA) where: Base-Base interactions energy: -884.609 where: short stacking energy: -361.370 Base-Backbone interact. energy: -2.535 local terms energy: -405.179988 where: bonds (distance) C4'-P energy: -76.487 bonds (distance) P-C4' energy: -84.663 flat angles C4'-P-C4' energy: -93.182 flat angles P-C4'-P energy: -43.400 tors. eta vs tors. theta energy: -107.449 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1391.998568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.998568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.398568 (E_RNA) where: Base-Base interactions energy: -767.221 where: short stacking energy: -301.897 Base-Backbone interact. energy: -1.606 local terms energy: -349.571688 where: bonds (distance) C4'-P energy: -64.171 bonds (distance) P-C4' energy: -80.764 flat angles C4'-P-C4' energy: -65.817 flat angles P-C4'-P energy: -54.443 tors. eta vs tors. theta energy: -84.376 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1300.557623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.557623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.757623 (E_RNA) where: Base-Base interactions energy: -685.450 where: short stacking energy: -257.148 Base-Backbone interact. energy: -1.403 local terms energy: -341.905295 where: bonds (distance) C4'-P energy: -82.709 bonds (distance) P-C4' energy: -64.371 flat angles C4'-P-C4' energy: -80.890 flat angles P-C4'-P energy: -42.701 tors. eta vs tors. theta energy: -71.235 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1247.515222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.515222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.715222 (E_RNA) where: Base-Base interactions energy: -699.214 where: short stacking energy: -256.402 Base-Backbone interact. energy: -1.649 local terms energy: -310.852175 where: bonds (distance) C4'-P energy: -67.505 bonds (distance) P-C4' energy: -67.307 flat angles C4'-P-C4' energy: -73.811 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -74.725 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1885.403487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.403487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.803487 (E_RNA) where: Base-Base interactions energy: -1086.382 where: short stacking energy: -454.450 Base-Backbone interact. energy: 4.108 local terms energy: -502.529693 where: bonds (distance) C4'-P energy: -92.571 bonds (distance) P-C4' energy: -96.231 flat angles C4'-P-C4' energy: -96.891 flat angles P-C4'-P energy: -63.160 tors. eta vs tors. theta energy: -153.676 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1857.683732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.683732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.683732 (E_RNA) where: Base-Base interactions energy: -1093.491 where: short stacking energy: -448.484 Base-Backbone interact. energy: 1.433 local terms energy: -486.625432 where: bonds (distance) C4'-P energy: -85.094 bonds (distance) P-C4' energy: -87.221 flat angles C4'-P-C4' energy: -98.518 flat angles P-C4'-P energy: -69.782 tors. eta vs tors. theta energy: -146.010 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1791.799466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.799466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.799466 (E_RNA) where: Base-Base interactions energy: -1033.764 where: short stacking energy: -431.648 Base-Backbone interact. energy: -0.630 local terms energy: -478.405368 where: bonds (distance) C4'-P energy: -86.561 bonds (distance) P-C4' energy: -85.489 flat angles C4'-P-C4' energy: -94.913 flat angles P-C4'-P energy: -67.075 tors. eta vs tors. theta energy: -144.368 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1786.839855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.839855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.239855 (E_RNA) where: Base-Base interactions energy: -1024.634 where: short stacking energy: -412.909 Base-Backbone interact. energy: -1.517 local terms energy: -478.088994 where: bonds (distance) C4'-P energy: -85.700 bonds (distance) P-C4' energy: -88.593 flat angles C4'-P-C4' energy: -91.485 flat angles P-C4'-P energy: -66.086 tors. eta vs tors. theta energy: -146.225 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1756.538575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.538575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.338575 (E_RNA) where: Base-Base interactions energy: -997.669 where: short stacking energy: -413.130 Base-Backbone interact. energy: -1.478 local terms energy: -489.192378 where: bonds (distance) C4'-P energy: -85.087 bonds (distance) P-C4' energy: -87.913 flat angles C4'-P-C4' energy: -104.869 flat angles P-C4'-P energy: -70.093 tors. eta vs tors. theta energy: -141.231 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1630.971670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.971670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.971670 (E_RNA) where: Base-Base interactions energy: -926.705 where: short stacking energy: -381.542 Base-Backbone interact. energy: -1.547 local terms energy: -423.719804 where: bonds (distance) C4'-P energy: -82.582 bonds (distance) P-C4' energy: -74.874 flat angles C4'-P-C4' energy: -95.666 flat angles P-C4'-P energy: -47.183 tors. eta vs tors. theta energy: -123.414 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1579.075731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.075731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.875731 (E_RNA) where: Base-Base interactions energy: -906.452 where: short stacking energy: -370.140 Base-Backbone interact. energy: -2.151 local terms energy: -375.273629 where: bonds (distance) C4'-P energy: -72.632 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -74.980 flat angles P-C4'-P energy: -58.505 tors. eta vs tors. theta energy: -119.897 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1399.922623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.922623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.922623 (E_RNA) where: Base-Base interactions energy: -781.919 where: short stacking energy: -299.843 Base-Backbone interact. energy: 6.846 local terms energy: -354.849875 where: bonds (distance) C4'-P energy: -78.188 bonds (distance) P-C4' energy: -75.056 flat angles C4'-P-C4' energy: -70.184 flat angles P-C4'-P energy: -46.087 tors. eta vs tors. theta energy: -85.334 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1297.322119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.322119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.522119 (E_RNA) where: Base-Base interactions energy: -738.772 where: short stacking energy: -286.951 Base-Backbone interact. energy: 2.123 local terms energy: -315.872874 where: bonds (distance) C4'-P energy: -60.854 bonds (distance) P-C4' energy: -68.254 flat angles C4'-P-C4' energy: -74.415 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -80.360 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1246.902609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.902609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.102609 (E_RNA) where: Base-Base interactions energy: -671.300 where: short stacking energy: -262.220 Base-Backbone interact. energy: 0.089 local terms energy: -339.892104 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -66.330 flat angles C4'-P-C4' energy: -89.311 flat angles P-C4'-P energy: -57.788 tors. eta vs tors. theta energy: -76.829 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1890.092721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.092721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.092721 (E_RNA) where: Base-Base interactions energy: -1072.312 where: short stacking energy: -466.930 Base-Backbone interact. energy: -1.217 local terms energy: -519.564277 where: bonds (distance) C4'-P energy: -93.027 bonds (distance) P-C4' energy: -98.805 flat angles C4'-P-C4' energy: -107.870 flat angles P-C4'-P energy: -71.296 tors. eta vs tors. theta energy: -148.565 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1867.158560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.158560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.358560 (E_RNA) where: Base-Base interactions energy: -1086.349 where: short stacking energy: -466.291 Base-Backbone interact. energy: -0.450 local terms energy: -490.559508 where: bonds (distance) C4'-P energy: -79.502 bonds (distance) P-C4' energy: -84.139 flat angles C4'-P-C4' energy: -102.493 flat angles P-C4'-P energy: -75.146 tors. eta vs tors. theta energy: -149.280 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1838.392265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.392265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.392265 (E_RNA) where: Base-Base interactions energy: -1050.150 where: short stacking energy: -455.179 Base-Backbone interact. energy: -0.293 local terms energy: -490.949129 where: bonds (distance) C4'-P energy: -77.776 bonds (distance) P-C4' energy: -97.998 flat angles C4'-P-C4' energy: -98.204 flat angles P-C4'-P energy: -66.631 tors. eta vs tors. theta energy: -150.339 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1758.842143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.842143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.642143 (E_RNA) where: Base-Base interactions energy: -1008.101 where: short stacking energy: -419.147 Base-Backbone interact. energy: -2.066 local terms energy: -462.475252 where: bonds (distance) C4'-P energy: -84.846 bonds (distance) P-C4' energy: -84.566 flat angles C4'-P-C4' energy: -85.160 flat angles P-C4'-P energy: -66.014 tors. eta vs tors. theta energy: -141.890 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1749.002816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.002816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.602816 (E_RNA) where: Base-Base interactions energy: -1026.078 where: short stacking energy: -417.065 Base-Backbone interact. energy: 1.688 local terms energy: -458.213109 where: bonds (distance) C4'-P energy: -76.746 bonds (distance) P-C4' energy: -84.698 flat angles C4'-P-C4' energy: -90.212 flat angles P-C4'-P energy: -63.135 tors. eta vs tors. theta energy: -143.422 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1622.072227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.072227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.472227 (E_RNA) where: Base-Base interactions energy: -942.355 where: short stacking energy: -390.619 Base-Backbone interact. energy: -1.016 local terms energy: -405.101139 where: bonds (distance) C4'-P energy: -71.032 bonds (distance) P-C4' energy: -58.972 flat angles C4'-P-C4' energy: -89.217 flat angles P-C4'-P energy: -65.269 tors. eta vs tors. theta energy: -120.611 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1563.474133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.474133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.074133 (E_RNA) where: Base-Base interactions energy: -886.750 where: short stacking energy: -340.969 Base-Backbone interact. energy: 1.986 local terms energy: -403.310024 where: bonds (distance) C4'-P energy: -77.895 bonds (distance) P-C4' energy: -73.449 flat angles C4'-P-C4' energy: -77.643 flat angles P-C4'-P energy: -51.507 tors. eta vs tors. theta energy: -122.816 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1446.648536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.648536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.848536 (E_RNA) where: Base-Base interactions energy: -791.778 where: short stacking energy: -308.520 Base-Backbone interact. energy: -1.136 local terms energy: -381.934249 where: bonds (distance) C4'-P energy: -73.824 bonds (distance) P-C4' energy: -90.236 flat angles C4'-P-C4' energy: -70.220 flat angles P-C4'-P energy: -56.612 tors. eta vs tors. theta energy: -91.042 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1294.151201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.151201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.151201 (E_RNA) where: Base-Base interactions energy: -705.567 where: short stacking energy: -300.215 Base-Backbone interact. energy: 0.070 local terms energy: -372.653750 where: bonds (distance) C4'-P energy: -79.886 bonds (distance) P-C4' energy: -83.772 flat angles C4'-P-C4' energy: -83.752 flat angles P-C4'-P energy: -49.512 tors. eta vs tors. theta energy: -75.732 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1252.114072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.114072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.914072 (E_RNA) where: Base-Base interactions energy: -684.751 where: short stacking energy: -279.038 Base-Backbone interact. energy: 0.563 local terms energy: -326.726780 where: bonds (distance) C4'-P energy: -68.121 bonds (distance) P-C4' energy: -81.383 flat angles C4'-P-C4' energy: -66.835 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -74.866 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1888.548709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.548709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.748709 (E_RNA) where: Base-Base interactions energy: -1108.997 where: short stacking energy: -484.158 Base-Backbone interact. energy: -0.018 local terms energy: -498.733314 where: bonds (distance) C4'-P energy: -88.570 bonds (distance) P-C4' energy: -90.542 flat angles C4'-P-C4' energy: -100.165 flat angles P-C4'-P energy: -67.010 tors. eta vs tors. theta energy: -152.447 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1872.435049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.435049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.435049 (E_RNA) where: Base-Base interactions energy: -1068.773 where: short stacking energy: -465.450 Base-Backbone interact. energy: -1.040 local terms energy: -496.621803 where: bonds (distance) C4'-P energy: -90.118 bonds (distance) P-C4' energy: -87.050 flat angles C4'-P-C4' energy: -101.437 flat angles P-C4'-P energy: -70.111 tors. eta vs tors. theta energy: -147.906 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1827.897277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.897277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.897277 (E_RNA) where: Base-Base interactions energy: -1040.954 where: short stacking energy: -457.804 Base-Backbone interact. energy: 0.053 local terms energy: -489.996000 where: bonds (distance) C4'-P energy: -84.976 bonds (distance) P-C4' energy: -79.554 flat angles C4'-P-C4' energy: -103.007 flat angles P-C4'-P energy: -66.040 tors. eta vs tors. theta energy: -156.419 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1796.700966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.700966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.700966 (E_RNA) where: Base-Base interactions energy: -1040.100 where: short stacking energy: -444.111 Base-Backbone interact. energy: -2.833 local terms energy: -465.768038 where: bonds (distance) C4'-P energy: -84.468 bonds (distance) P-C4' energy: -80.870 flat angles C4'-P-C4' energy: -103.931 flat angles P-C4'-P energy: -54.316 tors. eta vs tors. theta energy: -142.183 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1711.631178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.631178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.631178 (E_RNA) where: Base-Base interactions energy: -1015.466 where: short stacking energy: -416.790 Base-Backbone interact. energy: -0.792 local terms energy: -443.372440 where: bonds (distance) C4'-P energy: -78.633 bonds (distance) P-C4' energy: -69.524 flat angles C4'-P-C4' energy: -99.266 flat angles P-C4'-P energy: -59.043 tors. eta vs tors. theta energy: -136.906 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1593.224354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.224354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.024354 (E_RNA) where: Base-Base interactions energy: -889.809 where: short stacking energy: -374.932 Base-Backbone interact. energy: 0.158 local terms energy: -408.372627 where: bonds (distance) C4'-P energy: -77.562 bonds (distance) P-C4' energy: -74.407 flat angles C4'-P-C4' energy: -82.762 flat angles P-C4'-P energy: -50.131 tors. eta vs tors. theta energy: -123.510 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1563.137355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.137355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.137355 (E_RNA) where: Base-Base interactions energy: -891.320 where: short stacking energy: -367.971 Base-Backbone interact. energy: -1.337 local terms energy: -400.480444 where: bonds (distance) C4'-P energy: -74.886 bonds (distance) P-C4' energy: -74.964 flat angles C4'-P-C4' energy: -81.861 flat angles P-C4'-P energy: -50.562 tors. eta vs tors. theta energy: -118.207 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1416.149238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.149238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.549238 (E_RNA) where: Base-Base interactions energy: -760.535 where: short stacking energy: -296.576 Base-Backbone interact. energy: 2.563 local terms energy: -393.576921 where: bonds (distance) C4'-P energy: -79.373 bonds (distance) P-C4' energy: -75.929 flat angles C4'-P-C4' energy: -84.013 flat angles P-C4'-P energy: -60.141 tors. eta vs tors. theta energy: -94.121 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1259.464429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.464429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.064429 (E_RNA) where: Base-Base interactions energy: -707.683 where: short stacking energy: -286.979 Base-Backbone interact. energy: -1.189 local terms energy: -338.191624 where: bonds (distance) C4'-P energy: -62.063 bonds (distance) P-C4' energy: -77.202 flat angles C4'-P-C4' energy: -77.006 flat angles P-C4'-P energy: -48.416 tors. eta vs tors. theta energy: -73.504 Dist. restrs. and SS energy: -212.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1250.581347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.581347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.981347 (E_RNA) where: Base-Base interactions energy: -681.203 where: short stacking energy: -263.546 Base-Backbone interact. energy: -0.199 local terms energy: -322.579967 where: bonds (distance) C4'-P energy: -62.380 bonds (distance) P-C4' energy: -78.706 flat angles C4'-P-C4' energy: -75.351 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -72.228 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1890.429983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.429983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.229983 (E_RNA) where: Base-Base interactions energy: -1115.716 where: short stacking energy: -476.773 Base-Backbone interact. energy: -0.624 local terms energy: -496.890048 where: bonds (distance) C4'-P energy: -79.275 bonds (distance) P-C4' energy: -96.500 flat angles C4'-P-C4' energy: -98.408 flat angles P-C4'-P energy: -68.467 tors. eta vs tors. theta energy: -154.240 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1853.467767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.467767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.867767 (E_RNA) where: Base-Base interactions energy: -1080.460 where: short stacking energy: -458.725 Base-Backbone interact. energy: 1.383 local terms energy: -473.791028 where: bonds (distance) C4'-P energy: -78.168 bonds (distance) P-C4' energy: -84.814 flat angles C4'-P-C4' energy: -98.569 flat angles P-C4'-P energy: -67.977 tors. eta vs tors. theta energy: -144.263 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1826.842753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.842753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.042753 (E_RNA) where: Base-Base interactions energy: -1052.828 where: short stacking energy: -444.273 Base-Backbone interact. energy: -0.572 local terms energy: -474.642842 where: bonds (distance) C4'-P energy: -83.616 bonds (distance) P-C4' energy: -79.337 flat angles C4'-P-C4' energy: -101.357 flat angles P-C4'-P energy: -62.880 tors. eta vs tors. theta energy: -147.451 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1761.792181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.792181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.992181 (E_RNA) where: Base-Base interactions energy: -997.902 where: short stacking energy: -410.036 Base-Backbone interact. energy: 2.422 local terms energy: -467.511980 where: bonds (distance) C4'-P energy: -87.624 bonds (distance) P-C4' energy: -86.630 flat angles C4'-P-C4' energy: -94.706 flat angles P-C4'-P energy: -64.056 tors. eta vs tors. theta energy: -134.496 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1756.290845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.290845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.090845 (E_RNA) where: Base-Base interactions energy: -1032.892 where: short stacking energy: -440.707 Base-Backbone interact. energy: -0.360 local terms energy: -454.839328 where: bonds (distance) C4'-P energy: -86.965 bonds (distance) P-C4' energy: -81.634 flat angles C4'-P-C4' energy: -80.419 flat angles P-C4'-P energy: -70.133 tors. eta vs tors. theta energy: -135.688 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1619.543574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.543574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.943574 (E_RNA) where: Base-Base interactions energy: -907.381 where: short stacking energy: -394.765 Base-Backbone interact. energy: -0.882 local terms energy: -419.680971 where: bonds (distance) C4'-P energy: -75.010 bonds (distance) P-C4' energy: -76.845 flat angles C4'-P-C4' energy: -80.242 flat angles P-C4'-P energy: -56.101 tors. eta vs tors. theta energy: -131.483 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1495.976888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.976888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.976888 (E_RNA) where: Base-Base interactions energy: -827.545 where: short stacking energy: -323.841 Base-Backbone interact. energy: -1.314 local terms energy: -379.118575 where: bonds (distance) C4'-P energy: -77.096 bonds (distance) P-C4' energy: -78.955 flat angles C4'-P-C4' energy: -76.364 flat angles P-C4'-P energy: -46.669 tors. eta vs tors. theta energy: -100.034 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1410.336686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.336686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.736686 (E_RNA) where: Base-Base interactions energy: -789.860 where: short stacking energy: -329.266 Base-Backbone interact. energy: 0.067 local terms energy: -355.943651 where: bonds (distance) C4'-P energy: -48.157 bonds (distance) P-C4' energy: -77.406 flat angles C4'-P-C4' energy: -81.621 flat angles P-C4'-P energy: -53.471 tors. eta vs tors. theta energy: -95.288 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1247.277380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.277380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.677380 (E_RNA) where: Base-Base interactions energy: -674.095 where: short stacking energy: -263.304 Base-Backbone interact. energy: -0.220 local terms energy: -344.361873 where: bonds (distance) C4'-P energy: -72.965 bonds (distance) P-C4' energy: -81.126 flat angles C4'-P-C4' energy: -68.951 flat angles P-C4'-P energy: -50.444 tors. eta vs tors. theta energy: -70.876 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1201.708608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.708608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.108608 (E_RNA) where: Base-Base interactions energy: -651.289 where: short stacking energy: -264.912 Base-Backbone interact. energy: 1.123 local terms energy: -313.942382 where: bonds (distance) C4'-P energy: -75.673 bonds (distance) P-C4' energy: -77.374 flat angles C4'-P-C4' energy: -71.842 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -68.513 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1886.286845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.286845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.286845 (E_RNA) where: Base-Base interactions energy: -1091.997 where: short stacking energy: -481.945 Base-Backbone interact. energy: 0.188 local terms energy: -497.477444 where: bonds (distance) C4'-P energy: -87.802 bonds (distance) P-C4' energy: -89.559 flat angles C4'-P-C4' energy: -97.889 flat angles P-C4'-P energy: -65.263 tors. eta vs tors. theta energy: -156.964 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1843.346630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.346630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.946630 (E_RNA) where: Base-Base interactions energy: -1076.618 where: short stacking energy: -454.490 Base-Backbone interact. energy: -2.033 local terms energy: -480.296189 where: bonds (distance) C4'-P energy: -82.624 bonds (distance) P-C4' energy: -97.122 flat angles C4'-P-C4' energy: -90.176 flat angles P-C4'-P energy: -66.385 tors. eta vs tors. theta energy: -143.989 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1817.571401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.571401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.771401 (E_RNA) where: Base-Base interactions energy: -1053.371 where: short stacking energy: -424.210 Base-Backbone interact. energy: -0.782 local terms energy: -464.618224 where: bonds (distance) C4'-P energy: -75.454 bonds (distance) P-C4' energy: -81.916 flat angles C4'-P-C4' energy: -97.820 flat angles P-C4'-P energy: -63.775 tors. eta vs tors. theta energy: -145.653 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1799.397746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.397746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.597746 (E_RNA) where: Base-Base interactions energy: -1074.050 where: short stacking energy: -453.413 Base-Backbone interact. energy: 0.822 local terms energy: -454.369578 where: bonds (distance) C4'-P energy: -69.295 bonds (distance) P-C4' energy: -77.072 flat angles C4'-P-C4' energy: -93.580 flat angles P-C4'-P energy: -74.190 tors. eta vs tors. theta energy: -140.233 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1731.031724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.031724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.631724 (E_RNA) where: Base-Base interactions energy: -978.760 where: short stacking energy: -434.072 Base-Backbone interact. energy: 0.767 local terms energy: -459.638350 where: bonds (distance) C4'-P energy: -75.706 bonds (distance) P-C4' energy: -88.357 flat angles C4'-P-C4' energy: -97.464 flat angles P-C4'-P energy: -52.850 tors. eta vs tors. theta energy: -145.261 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1650.134702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.134702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.334702 (E_RNA) where: Base-Base interactions energy: -914.757 where: short stacking energy: -387.748 Base-Backbone interact. energy: -1.609 local terms energy: -443.968763 where: bonds (distance) C4'-P energy: -79.628 bonds (distance) P-C4' energy: -79.749 flat angles C4'-P-C4' energy: -88.191 flat angles P-C4'-P energy: -56.684 tors. eta vs tors. theta energy: -139.716 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1500.630853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.630853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.430853 (E_RNA) where: Base-Base interactions energy: -838.627 where: short stacking energy: -353.893 Base-Backbone interact. energy: 3.751 local terms energy: -388.554517 where: bonds (distance) C4'-P energy: -84.950 bonds (distance) P-C4' energy: -63.222 flat angles C4'-P-C4' energy: -83.839 flat angles P-C4'-P energy: -47.754 tors. eta vs tors. theta energy: -108.789 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1442.675371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.675371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.075371 (E_RNA) where: Base-Base interactions energy: -811.394 where: short stacking energy: -315.067 Base-Backbone interact. energy: 3.674 local terms energy: -361.355768 where: bonds (distance) C4'-P energy: -70.809 bonds (distance) P-C4' energy: -66.541 flat angles C4'-P-C4' energy: -84.736 flat angles P-C4'-P energy: -48.939 tors. eta vs tors. theta energy: -90.330 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1229.238640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.238640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.038640 (E_RNA) where: Base-Base interactions energy: -685.283 where: short stacking energy: -265.828 Base-Backbone interact. energy: -0.906 local terms energy: -301.849254 where: bonds (distance) C4'-P energy: -71.329 bonds (distance) P-C4' energy: -53.759 flat angles C4'-P-C4' energy: -67.790 flat angles P-C4'-P energy: -41.266 tors. eta vs tors. theta energy: -67.706 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1276.056373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.056373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.056373 (E_RNA) where: Base-Base interactions energy: -710.609 where: short stacking energy: -285.203 Base-Backbone interact. energy: 6.589 local terms energy: -329.036333 where: bonds (distance) C4'-P energy: -54.233 bonds (distance) P-C4' energy: -80.379 flat angles C4'-P-C4' energy: -70.344 flat angles P-C4'-P energy: -43.533 tors. eta vs tors. theta energy: -80.548 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1878.598030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.598030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.598030 (E_RNA) where: Base-Base interactions energy: -1077.214 where: short stacking energy: -460.106 Base-Backbone interact. energy: -1.605 local terms energy: -511.778902 where: bonds (distance) C4'-P energy: -93.096 bonds (distance) P-C4' energy: -87.968 flat angles C4'-P-C4' energy: -103.980 flat angles P-C4'-P energy: -65.698 tors. eta vs tors. theta energy: -161.037 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1858.427181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.427181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.627181 (E_RNA) where: Base-Base interactions energy: -1044.866 where: short stacking energy: -428.013 Base-Backbone interact. energy: -2.175 local terms energy: -503.586041 where: bonds (distance) C4'-P energy: -97.920 bonds (distance) P-C4' energy: -89.389 flat angles C4'-P-C4' energy: -103.118 flat angles P-C4'-P energy: -70.072 tors. eta vs tors. theta energy: -143.087 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1822.081116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.081116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.481116 (E_RNA) where: Base-Base interactions energy: -1102.645 where: short stacking energy: -449.557 Base-Backbone interact. energy: -1.695 local terms energy: -462.141626 where: bonds (distance) C4'-P energy: -93.676 bonds (distance) P-C4' energy: -71.837 flat angles C4'-P-C4' energy: -95.721 flat angles P-C4'-P energy: -57.317 tors. eta vs tors. theta energy: -143.590 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1770.556208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.556208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.356208 (E_RNA) where: Base-Base interactions energy: -1025.559 where: short stacking energy: -441.693 Base-Backbone interact. energy: 1.056 local terms energy: -450.853600 where: bonds (distance) C4'-P energy: -73.352 bonds (distance) P-C4' energy: -69.240 flat angles C4'-P-C4' energy: -104.277 flat angles P-C4'-P energy: -56.796 tors. eta vs tors. theta energy: -147.188 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1726.536281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.536281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.536281 (E_RNA) where: Base-Base interactions energy: -961.882 where: short stacking energy: -421.442 Base-Backbone interact. energy: 0.875 local terms energy: -468.529607 where: bonds (distance) C4'-P energy: -86.135 bonds (distance) P-C4' energy: -89.534 flat angles C4'-P-C4' energy: -97.550 flat angles P-C4'-P energy: -56.856 tors. eta vs tors. theta energy: -138.453 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1657.611076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.611076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.411076 (E_RNA) where: Base-Base interactions energy: -918.675 where: short stacking energy: -395.455 Base-Backbone interact. energy: 0.812 local terms energy: -444.548357 where: bonds (distance) C4'-P energy: -92.317 bonds (distance) P-C4' energy: -60.521 flat angles C4'-P-C4' energy: -103.165 flat angles P-C4'-P energy: -58.017 tors. eta vs tors. theta energy: -130.529 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1516.262505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.262505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.462505 (E_RNA) where: Base-Base interactions energy: -863.301 where: short stacking energy: -357.158 Base-Backbone interact. energy: 0.649 local terms energy: -390.810630 where: bonds (distance) C4'-P energy: -82.651 bonds (distance) P-C4' energy: -72.645 flat angles C4'-P-C4' energy: -91.453 flat angles P-C4'-P energy: -42.368 tors. eta vs tors. theta energy: -101.693 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1422.734770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.734770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.534770 (E_RNA) where: Base-Base interactions energy: -786.656 where: short stacking energy: -312.787 Base-Backbone interact. energy: -1.062 local terms energy: -357.816878 where: bonds (distance) C4'-P energy: -62.219 bonds (distance) P-C4' energy: -78.414 flat angles C4'-P-C4' energy: -75.419 flat angles P-C4'-P energy: -53.013 tors. eta vs tors. theta energy: -88.752 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1297.608995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.608995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.608995 (E_RNA) where: Base-Base interactions energy: -705.605 where: short stacking energy: -288.376 Base-Backbone interact. energy: 2.114 local terms energy: -351.117788 where: bonds (distance) C4'-P energy: -70.031 bonds (distance) P-C4' energy: -58.131 flat angles C4'-P-C4' energy: -75.725 flat angles P-C4'-P energy: -59.012 tors. eta vs tors. theta energy: -88.220 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1218.587811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.587811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.387811 (E_RNA) where: Base-Base interactions energy: -643.469 where: short stacking energy: -240.868 Base-Backbone interact. energy: -1.129 local terms energy: -350.789589 where: bonds (distance) C4'-P energy: -71.532 bonds (distance) P-C4' energy: -78.661 flat angles C4'-P-C4' energy: -85.181 flat angles P-C4'-P energy: -54.612 tors. eta vs tors. theta energy: -60.805 Dist. restrs. and SS energy: -223.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1885.701648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.701648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.901648 (E_RNA) where: Base-Base interactions energy: -1094.892 where: short stacking energy: -479.914 Base-Backbone interact. energy: 1.056 local terms energy: -511.065939 where: bonds (distance) C4'-P energy: -85.752 bonds (distance) P-C4' energy: -99.805 flat angles C4'-P-C4' energy: -104.501 flat angles P-C4'-P energy: -68.248 tors. eta vs tors. theta energy: -152.761 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1855.446634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.446634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.046634 (E_RNA) where: Base-Base interactions energy: -1108.710 where: short stacking energy: -450.605 Base-Backbone interact. energy: 0.345 local terms energy: -489.681506 where: bonds (distance) C4'-P energy: -93.267 bonds (distance) P-C4' energy: -86.093 flat angles C4'-P-C4' energy: -96.278 flat angles P-C4'-P energy: -67.183 tors. eta vs tors. theta energy: -146.860 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1829.056747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.056747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.456747 (E_RNA) where: Base-Base interactions energy: -1065.678 where: short stacking energy: -451.757 Base-Backbone interact. energy: -1.830 local terms energy: -469.948509 where: bonds (distance) C4'-P energy: -74.808 bonds (distance) P-C4' energy: -82.567 flat angles C4'-P-C4' energy: -96.187 flat angles P-C4'-P energy: -74.319 tors. eta vs tors. theta energy: -142.068 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1789.929207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.929207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.729207 (E_RNA) where: Base-Base interactions energy: -1005.198 where: short stacking energy: -409.619 Base-Backbone interact. energy: -2.605 local terms energy: -486.926332 where: bonds (distance) C4'-P energy: -93.282 bonds (distance) P-C4' energy: -80.487 flat angles C4'-P-C4' energy: -98.946 flat angles P-C4'-P energy: -72.799 tors. eta vs tors. theta energy: -141.412 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1719.258349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.258349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.258349 (E_RNA) where: Base-Base interactions energy: -983.838 where: short stacking energy: -420.192 Base-Backbone interact. energy: -1.339 local terms energy: -464.081075 where: bonds (distance) C4'-P energy: -83.269 bonds (distance) P-C4' energy: -83.846 flat angles C4'-P-C4' energy: -96.385 flat angles P-C4'-P energy: -61.709 tors. eta vs tors. theta energy: -138.871 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1678.727151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.727151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.527151 (E_RNA) where: Base-Base interactions energy: -963.579 where: short stacking energy: -407.723 Base-Backbone interact. energy: -0.310 local terms energy: -428.638421 where: bonds (distance) C4'-P energy: -74.440 bonds (distance) P-C4' energy: -73.671 flat angles C4'-P-C4' energy: -89.722 flat angles P-C4'-P energy: -58.237 tors. eta vs tors. theta energy: -132.568 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1528.945298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.945298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.745298 (E_RNA) where: Base-Base interactions energy: -858.804 where: short stacking energy: -349.988 Base-Backbone interact. energy: -0.333 local terms energy: -410.608514 where: bonds (distance) C4'-P energy: -77.416 bonds (distance) P-C4' energy: -79.830 flat angles C4'-P-C4' energy: -84.039 flat angles P-C4'-P energy: -57.189 tors. eta vs tors. theta energy: -112.135 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1468.811198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.811198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.611198 (E_RNA) where: Base-Base interactions energy: -823.396 where: short stacking energy: -308.743 Base-Backbone interact. energy: 1.302 local terms energy: -378.517175 where: bonds (distance) C4'-P energy: -65.131 bonds (distance) P-C4' energy: -74.751 flat angles C4'-P-C4' energy: -81.063 flat angles P-C4'-P energy: -46.873 tors. eta vs tors. theta energy: -110.699 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1326.267020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.267020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.267020 (E_RNA) where: Base-Base interactions energy: -722.140 where: short stacking energy: -293.599 Base-Backbone interact. energy: 1.790 local terms energy: -353.916436 where: bonds (distance) C4'-P energy: -61.433 bonds (distance) P-C4' energy: -76.629 flat angles C4'-P-C4' energy: -68.655 flat angles P-C4'-P energy: -58.086 tors. eta vs tors. theta energy: -89.113 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1201.857490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.857490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.457490 (E_RNA) where: Base-Base interactions energy: -684.472 where: short stacking energy: -269.890 Base-Backbone interact. energy: 0.527 local terms energy: -278.512548 where: bonds (distance) C4'-P energy: -61.505 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -76.584 flat angles P-C4'-P energy: -39.276 tors. eta vs tors. theta energy: -63.770 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1885.212498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.212498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.212498 (E_RNA) where: Base-Base interactions energy: -1080.996 where: short stacking energy: -463.716 Base-Backbone interact. energy: -0.157 local terms energy: -507.059583 where: bonds (distance) C4'-P energy: -87.183 bonds (distance) P-C4' energy: -90.564 flat angles C4'-P-C4' energy: -101.830 flat angles P-C4'-P energy: -73.971 tors. eta vs tors. theta energy: -153.512 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1840.152386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.152386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.152386 (E_RNA) where: Base-Base interactions energy: -1060.673 where: short stacking energy: -454.268 Base-Backbone interact. energy: -1.054 local terms energy: -508.425049 where: bonds (distance) C4'-P energy: -94.433 bonds (distance) P-C4' energy: -85.087 flat angles C4'-P-C4' energy: -109.998 flat angles P-C4'-P energy: -70.572 tors. eta vs tors. theta energy: -148.335 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1820.384919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.384919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.984919 (E_RNA) where: Base-Base interactions energy: -1023.318 where: short stacking energy: -428.231 Base-Backbone interact. energy: -0.361 local terms energy: -494.306133 where: bonds (distance) C4'-P energy: -85.639 bonds (distance) P-C4' energy: -96.567 flat angles C4'-P-C4' energy: -103.892 flat angles P-C4'-P energy: -62.462 tors. eta vs tors. theta energy: -145.746 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1742.890335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.890335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.090335 (E_RNA) where: Base-Base interactions energy: -981.275 where: short stacking energy: -427.012 Base-Backbone interact. energy: 0.675 local terms energy: -481.490548 where: bonds (distance) C4'-P energy: -89.341 bonds (distance) P-C4' energy: -94.227 flat angles C4'-P-C4' energy: -102.037 flat angles P-C4'-P energy: -57.362 tors. eta vs tors. theta energy: -138.524 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1713.739859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.739859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.739859 (E_RNA) where: Base-Base interactions energy: -1005.980 where: short stacking energy: -425.436 Base-Backbone interact. energy: -1.131 local terms energy: -418.629289 where: bonds (distance) C4'-P energy: -68.405 bonds (distance) P-C4' energy: -78.066 flat angles C4'-P-C4' energy: -83.027 flat angles P-C4'-P energy: -55.468 tors. eta vs tors. theta energy: -133.664 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1647.517841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.517841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.717841 (E_RNA) where: Base-Base interactions energy: -908.977 where: short stacking energy: -376.249 Base-Backbone interact. energy: -2.054 local terms energy: -455.686874 where: bonds (distance) C4'-P energy: -83.182 bonds (distance) P-C4' energy: -86.101 flat angles C4'-P-C4' energy: -96.148 flat angles P-C4'-P energy: -60.742 tors. eta vs tors. theta energy: -129.515 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1489.420061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.420061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.620061 (E_RNA) where: Base-Base interactions energy: -869.186 where: short stacking energy: -364.568 Base-Backbone interact. energy: 0.702 local terms energy: -358.136682 where: bonds (distance) C4'-P energy: -58.475 bonds (distance) P-C4' energy: -77.547 flat angles C4'-P-C4' energy: -80.879 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -109.059 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1493.324556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.324556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.924556 (E_RNA) where: Base-Base interactions energy: -842.120 where: short stacking energy: -331.016 Base-Backbone interact. energy: -0.247 local terms energy: -402.557058 where: bonds (distance) C4'-P energy: -65.793 bonds (distance) P-C4' energy: -76.650 flat angles C4'-P-C4' energy: -95.434 flat angles P-C4'-P energy: -48.655 tors. eta vs tors. theta energy: -116.025 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1280.783235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.783235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.783235 (E_RNA) where: Base-Base interactions energy: -705.200 where: short stacking energy: -271.639 Base-Backbone interact. energy: 1.217 local terms energy: -333.800387 where: bonds (distance) C4'-P energy: -74.029 bonds (distance) P-C4' energy: -69.622 flat angles C4'-P-C4' energy: -76.161 flat angles P-C4'-P energy: -40.524 tors. eta vs tors. theta energy: -73.465 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1219.690765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.690765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.090765 (E_RNA) where: Base-Base interactions energy: -685.221 where: short stacking energy: -261.216 Base-Backbone interact. energy: -1.741 local terms energy: -340.128307 where: bonds (distance) C4'-P energy: -71.361 bonds (distance) P-C4' energy: -65.867 flat angles C4'-P-C4' energy: -81.041 flat angles P-C4'-P energy: -55.288 tors. eta vs tors. theta energy: -66.571 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1887.907222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.907222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.707222 (E_RNA) where: Base-Base interactions energy: -1092.539 where: short stacking energy: -460.326 Base-Backbone interact. energy: -1.045 local terms energy: -499.122788 where: bonds (distance) C4'-P energy: -82.766 bonds (distance) P-C4' energy: -87.335 flat angles C4'-P-C4' energy: -109.857 flat angles P-C4'-P energy: -68.188 tors. eta vs tors. theta energy: -150.977 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1850.797053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.797053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.397053 (E_RNA) where: Base-Base interactions energy: -1052.685 where: short stacking energy: -447.753 Base-Backbone interact. energy: -1.285 local terms energy: -485.427439 where: bonds (distance) C4'-P energy: -91.857 bonds (distance) P-C4' energy: -91.144 flat angles C4'-P-C4' energy: -102.007 flat angles P-C4'-P energy: -56.482 tors. eta vs tors. theta energy: -143.938 Dist. restrs. and SS energy: -311.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1804.476876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.476876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.476876 (E_RNA) where: Base-Base interactions energy: -1058.132 where: short stacking energy: -441.528 Base-Backbone interact. energy: 1.875 local terms energy: -496.219231 where: bonds (distance) C4'-P energy: -91.751 bonds (distance) P-C4' energy: -84.732 flat angles C4'-P-C4' energy: -105.339 flat angles P-C4'-P energy: -65.102 tors. eta vs tors. theta energy: -149.296 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1754.201387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.201387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.001387 (E_RNA) where: Base-Base interactions energy: -1027.453 where: short stacking energy: -410.543 Base-Backbone interact. energy: -1.120 local terms energy: -439.428663 where: bonds (distance) C4'-P energy: -75.898 bonds (distance) P-C4' energy: -70.305 flat angles C4'-P-C4' energy: -91.200 flat angles P-C4'-P energy: -63.251 tors. eta vs tors. theta energy: -138.775 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1727.995214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.995214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.795214 (E_RNA) where: Base-Base interactions energy: -999.303 where: short stacking energy: -408.074 Base-Backbone interact. energy: -3.395 local terms energy: -439.097431 where: bonds (distance) C4'-P energy: -68.238 bonds (distance) P-C4' energy: -76.571 flat angles C4'-P-C4' energy: -91.097 flat angles P-C4'-P energy: -66.169 tors. eta vs tors. theta energy: -137.022 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1680.172258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.172258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.572258 (E_RNA) where: Base-Base interactions energy: -957.270 where: short stacking energy: -411.687 Base-Backbone interact. energy: 2.331 local terms energy: -442.633288 where: bonds (distance) C4'-P energy: -72.913 bonds (distance) P-C4' energy: -84.674 flat angles C4'-P-C4' energy: -94.087 flat angles P-C4'-P energy: -53.447 tors. eta vs tors. theta energy: -137.512 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1552.520374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.520374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.120374 (E_RNA) where: Base-Base interactions energy: -865.318 where: short stacking energy: -357.739 Base-Backbone interact. energy: 0.226 local terms energy: -403.027850 where: bonds (distance) C4'-P energy: -72.861 bonds (distance) P-C4' energy: -85.031 flat angles C4'-P-C4' energy: -72.990 flat angles P-C4'-P energy: -60.138 tors. eta vs tors. theta energy: -112.009 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1458.953767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.953767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.153767 (E_RNA) where: Base-Base interactions energy: -797.355 where: short stacking energy: -326.010 Base-Backbone interact. energy: -0.656 local terms energy: -407.142845 where: bonds (distance) C4'-P energy: -84.606 bonds (distance) P-C4' energy: -84.733 flat angles C4'-P-C4' energy: -94.987 flat angles P-C4'-P energy: -47.652 tors. eta vs tors. theta energy: -95.164 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1338.473798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.473798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.273798 (E_RNA) where: Base-Base interactions energy: -752.754 where: short stacking energy: -287.644 Base-Backbone interact. energy: 0.587 local terms energy: -345.107232 where: bonds (distance) C4'-P energy: -79.189 bonds (distance) P-C4' energy: -72.733 flat angles C4'-P-C4' energy: -68.067 flat angles P-C4'-P energy: -42.194 tors. eta vs tors. theta energy: -82.925 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1228.465641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.465641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.665641 (E_RNA) where: Base-Base interactions energy: -668.213 where: short stacking energy: -244.214 Base-Backbone interact. energy: -2.389 local terms energy: -340.063327 where: bonds (distance) C4'-P energy: -86.200 bonds (distance) P-C4' energy: -78.928 flat angles C4'-P-C4' energy: -78.418 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -56.527 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1901.146173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.146173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.746173 (E_RNA) where: Base-Base interactions energy: -1093.108 where: short stacking energy: -450.247 Base-Backbone interact. energy: 0.657 local terms energy: -506.295127 where: bonds (distance) C4'-P energy: -95.905 bonds (distance) P-C4' energy: -89.107 flat angles C4'-P-C4' energy: -102.110 flat angles P-C4'-P energy: -70.795 tors. eta vs tors. theta energy: -148.378 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1820.449675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.449675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.649675 (E_RNA) where: Base-Base interactions energy: -1059.238 where: short stacking energy: -442.919 Base-Backbone interact. energy: -0.424 local terms energy: -479.987686 where: bonds (distance) C4'-P energy: -76.178 bonds (distance) P-C4' energy: -85.681 flat angles C4'-P-C4' energy: -101.443 flat angles P-C4'-P energy: -74.049 tors. eta vs tors. theta energy: -142.636 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1795.732392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.732392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.132392 (E_RNA) where: Base-Base interactions energy: -1070.202 where: short stacking energy: -447.967 Base-Backbone interact. energy: -1.230 local terms energy: -468.700160 where: bonds (distance) C4'-P energy: -80.881 bonds (distance) P-C4' energy: -75.829 flat angles C4'-P-C4' energy: -108.421 flat angles P-C4'-P energy: -53.213 tors. eta vs tors. theta energy: -150.357 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1772.478461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.478461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.078461 (E_RNA) where: Base-Base interactions energy: -1031.455 where: short stacking energy: -423.530 Base-Backbone interact. energy: -1.542 local terms energy: -446.080984 where: bonds (distance) C4'-P energy: -85.564 bonds (distance) P-C4' energy: -76.632 flat angles C4'-P-C4' energy: -92.735 flat angles P-C4'-P energy: -57.332 tors. eta vs tors. theta energy: -133.818 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1735.992662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.992662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.792662 (E_RNA) where: Base-Base interactions energy: -998.878 where: short stacking energy: -420.366 Base-Backbone interact. energy: -0.010 local terms energy: -441.904573 where: bonds (distance) C4'-P energy: -72.286 bonds (distance) P-C4' energy: -85.245 flat angles C4'-P-C4' energy: -93.885 flat angles P-C4'-P energy: -49.939 tors. eta vs tors. theta energy: -140.550 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1656.598340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.598340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.398340 (E_RNA) where: Base-Base interactions energy: -941.924 where: short stacking energy: -386.315 Base-Backbone interact. energy: -0.498 local terms energy: -427.976296 where: bonds (distance) C4'-P energy: -71.123 bonds (distance) P-C4' energy: -77.716 flat angles C4'-P-C4' energy: -89.724 flat angles P-C4'-P energy: -64.720 tors. eta vs tors. theta energy: -124.693 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1525.052850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.052850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.452850 (E_RNA) where: Base-Base interactions energy: -851.948 where: short stacking energy: -323.913 Base-Backbone interact. energy: -0.878 local terms energy: -380.626536 where: bonds (distance) C4'-P energy: -77.778 bonds (distance) P-C4' energy: -63.039 flat angles C4'-P-C4' energy: -82.150 flat angles P-C4'-P energy: -60.638 tors. eta vs tors. theta energy: -97.022 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1478.480840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.480840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.680840 (E_RNA) where: Base-Base interactions energy: -817.220 where: short stacking energy: -335.758 Base-Backbone interact. energy: -1.186 local terms energy: -388.274477 where: bonds (distance) C4'-P energy: -62.305 bonds (distance) P-C4' energy: -86.087 flat angles C4'-P-C4' energy: -83.859 flat angles P-C4'-P energy: -50.294 tors. eta vs tors. theta energy: -105.729 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1294.834551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.834551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.434551 (E_RNA) where: Base-Base interactions energy: -711.511 where: short stacking energy: -275.457 Base-Backbone interact. energy: -0.283 local terms energy: -343.640463 where: bonds (distance) C4'-P energy: -67.804 bonds (distance) P-C4' energy: -71.132 flat angles C4'-P-C4' energy: -76.032 flat angles P-C4'-P energy: -45.033 tors. eta vs tors. theta energy: -83.639 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1312.430486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.430486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.630486 (E_RNA) where: Base-Base interactions energy: -752.974 where: short stacking energy: -284.741 Base-Backbone interact. energy: -1.201 local terms energy: -340.455353 where: bonds (distance) C4'-P energy: -67.634 bonds (distance) P-C4' energy: -76.587 flat angles C4'-P-C4' energy: -72.210 flat angles P-C4'-P energy: -39.679 tors. eta vs tors. theta energy: -84.346 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1902.041093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.041093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.841093 (E_RNA) where: Base-Base interactions energy: -1094.431 where: short stacking energy: -442.854 Base-Backbone interact. energy: -0.662 local terms energy: -511.748256 where: bonds (distance) C4'-P energy: -81.807 bonds (distance) P-C4' energy: -96.212 flat angles C4'-P-C4' energy: -100.475 flat angles P-C4'-P energy: -77.838 tors. eta vs tors. theta energy: -155.417 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1839.057632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.057632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.657632 (E_RNA) where: Base-Base interactions energy: -1078.851 where: short stacking energy: -446.832 Base-Backbone interact. energy: 1.464 local terms energy: -495.270444 where: bonds (distance) C4'-P energy: -78.370 bonds (distance) P-C4' energy: -90.661 flat angles C4'-P-C4' energy: -100.510 flat angles P-C4'-P energy: -79.750 tors. eta vs tors. theta energy: -145.980 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1832.648228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.648228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.048228 (E_RNA) where: Base-Base interactions energy: -1049.649 where: short stacking energy: -433.830 Base-Backbone interact. energy: -1.346 local terms energy: -481.053365 where: bonds (distance) C4'-P energy: -87.888 bonds (distance) P-C4' energy: -83.655 flat angles C4'-P-C4' energy: -97.765 flat angles P-C4'-P energy: -63.014 tors. eta vs tors. theta energy: -148.730 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1746.265986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.265986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.465986 (E_RNA) where: Base-Base interactions energy: -984.990 where: short stacking energy: -413.326 Base-Backbone interact. energy: -1.380 local terms energy: -461.096000 where: bonds (distance) C4'-P energy: -84.549 bonds (distance) P-C4' energy: -79.502 flat angles C4'-P-C4' energy: -97.343 flat angles P-C4'-P energy: -63.261 tors. eta vs tors. theta energy: -136.440 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1738.570554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.570554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.970554 (E_RNA) where: Base-Base interactions energy: -999.871 where: short stacking energy: -422.811 Base-Backbone interact. energy: 0.616 local terms energy: -447.714981 where: bonds (distance) C4'-P energy: -73.994 bonds (distance) P-C4' energy: -81.141 flat angles C4'-P-C4' energy: -88.543 flat angles P-C4'-P energy: -55.515 tors. eta vs tors. theta energy: -148.522 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1609.494517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.494517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.294517 (E_RNA) where: Base-Base interactions energy: -878.190 where: short stacking energy: -368.881 Base-Backbone interact. energy: -1.007 local terms energy: -435.097930 where: bonds (distance) C4'-P energy: -80.827 bonds (distance) P-C4' energy: -89.050 flat angles C4'-P-C4' energy: -95.949 flat angles P-C4'-P energy: -47.586 tors. eta vs tors. theta energy: -121.686 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1523.820239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.820239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.220239 (E_RNA) where: Base-Base interactions energy: -867.830 where: short stacking energy: -355.098 Base-Backbone interact. energy: 0.662 local terms energy: -392.052320 where: bonds (distance) C4'-P energy: -69.691 bonds (distance) P-C4' energy: -79.166 flat angles C4'-P-C4' energy: -89.552 flat angles P-C4'-P energy: -42.870 tors. eta vs tors. theta energy: -110.774 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1508.613669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.613669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.413669 (E_RNA) where: Base-Base interactions energy: -837.122 where: short stacking energy: -345.498 Base-Backbone interact. energy: 0.575 local terms energy: -394.866310 where: bonds (distance) C4'-P energy: -82.368 bonds (distance) P-C4' energy: -69.747 flat angles C4'-P-C4' energy: -82.727 flat angles P-C4'-P energy: -55.903 tors. eta vs tors. theta energy: -104.122 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1295.715903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.715903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.515903 (E_RNA) where: Base-Base interactions energy: -674.202 where: short stacking energy: -271.465 Base-Backbone interact. energy: -2.218 local terms energy: -369.095877 where: bonds (distance) C4'-P energy: -77.391 bonds (distance) P-C4' energy: -73.091 flat angles C4'-P-C4' energy: -80.613 flat angles P-C4'-P energy: -56.000 tors. eta vs tors. theta energy: -82.001 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1309.691563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.691563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.091563 (E_RNA) where: Base-Base interactions energy: -703.374 where: short stacking energy: -275.875 Base-Backbone interact. energy: -1.465 local terms energy: -367.252080 where: bonds (distance) C4'-P energy: -60.954 bonds (distance) P-C4' energy: -83.976 flat angles C4'-P-C4' energy: -75.218 flat angles P-C4'-P energy: -47.754 tors. eta vs tors. theta energy: -99.350 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1882.219206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.219206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.819206 (E_RNA) where: Base-Base interactions energy: -1109.523 where: short stacking energy: -469.948 Base-Backbone interact. energy: -2.890 local terms energy: -512.406367 where: bonds (distance) C4'-P energy: -97.135 bonds (distance) P-C4' energy: -89.444 flat angles C4'-P-C4' energy: -101.899 flat angles P-C4'-P energy: -69.313 tors. eta vs tors. theta energy: -154.615 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1861.904745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.904745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.904745 (E_RNA) where: Base-Base interactions energy: -1070.748 where: short stacking energy: -470.229 Base-Backbone interact. energy: -0.504 local terms energy: -484.653514 where: bonds (distance) C4'-P energy: -96.484 bonds (distance) P-C4' energy: -79.400 flat angles C4'-P-C4' energy: -101.274 flat angles P-C4'-P energy: -57.510 tors. eta vs tors. theta energy: -149.986 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1809.655950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.655950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.255950 (E_RNA) where: Base-Base interactions energy: -1045.936 where: short stacking energy: -441.482 Base-Backbone interact. energy: -1.439 local terms energy: -468.881272 where: bonds (distance) C4'-P energy: -79.749 bonds (distance) P-C4' energy: -88.373 flat angles C4'-P-C4' energy: -99.156 flat angles P-C4'-P energy: -58.359 tors. eta vs tors. theta energy: -143.245 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1758.104018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.104018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.904018 (E_RNA) where: Base-Base interactions energy: -1009.074 where: short stacking energy: -438.510 Base-Backbone interact. energy: -2.090 local terms energy: -442.739900 where: bonds (distance) C4'-P energy: -76.049 bonds (distance) P-C4' energy: -71.770 flat angles C4'-P-C4' energy: -95.777 flat angles P-C4'-P energy: -52.529 tors. eta vs tors. theta energy: -146.614 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1770.184731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.184731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.184731 (E_RNA) where: Base-Base interactions energy: -995.431 where: short stacking energy: -434.227 Base-Backbone interact. energy: 1.147 local terms energy: -478.901158 where: bonds (distance) C4'-P energy: -90.474 bonds (distance) P-C4' energy: -88.367 flat angles C4'-P-C4' energy: -94.618 flat angles P-C4'-P energy: -64.566 tors. eta vs tors. theta energy: -140.876 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1634.125649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.125649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.325649 (E_RNA) where: Base-Base interactions energy: -905.560 where: short stacking energy: -379.058 Base-Backbone interact. energy: 0.232 local terms energy: -438.998062 where: bonds (distance) C4'-P energy: -69.552 bonds (distance) P-C4' energy: -75.690 flat angles C4'-P-C4' energy: -96.784 flat angles P-C4'-P energy: -71.310 tors. eta vs tors. theta energy: -125.661 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1515.646247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.646247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.646247 (E_RNA) where: Base-Base interactions energy: -858.633 where: short stacking energy: -330.484 Base-Backbone interact. energy: 0.791 local terms energy: -387.804483 where: bonds (distance) C4'-P energy: -81.148 bonds (distance) P-C4' energy: -63.377 flat angles C4'-P-C4' energy: -83.653 flat angles P-C4'-P energy: -57.883 tors. eta vs tors. theta energy: -101.745 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1490.408035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.408035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.808035 (E_RNA) where: Base-Base interactions energy: -820.808 where: short stacking energy: -342.280 Base-Backbone interact. energy: -2.908 local terms energy: -393.091985 where: bonds (distance) C4'-P energy: -62.074 bonds (distance) P-C4' energy: -77.659 flat angles C4'-P-C4' energy: -83.192 flat angles P-C4'-P energy: -65.710 tors. eta vs tors. theta energy: -104.456 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1392.944975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.944975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.344975 (E_RNA) where: Base-Base interactions energy: -790.858 where: short stacking energy: -319.560 Base-Backbone interact. energy: 1.223 local terms energy: -374.710437 where: bonds (distance) C4'-P energy: -70.813 bonds (distance) P-C4' energy: -74.968 flat angles C4'-P-C4' energy: -81.821 flat angles P-C4'-P energy: -59.237 tors. eta vs tors. theta energy: -87.871 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1288.730069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.730069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.330069 (E_RNA) where: Base-Base interactions energy: -694.946 where: short stacking energy: -274.845 Base-Backbone interact. energy: 2.857 local terms energy: -330.240996 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -80.755 flat angles C4'-P-C4' energy: -77.222 flat angles P-C4'-P energy: -53.490 tors. eta vs tors. theta energy: -76.048 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1878.210698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.210698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.410698 (E_RNA) where: Base-Base interactions energy: -1098.025 where: short stacking energy: -465.669 Base-Backbone interact. energy: -0.411 local terms energy: -507.974836 where: bonds (distance) C4'-P energy: -76.125 bonds (distance) P-C4' energy: -92.729 flat angles C4'-P-C4' energy: -106.000 flat angles P-C4'-P energy: -76.760 tors. eta vs tors. theta energy: -156.361 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1842.982798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.982798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.382798 (E_RNA) where: Base-Base interactions energy: -1058.451 where: short stacking energy: -444.003 Base-Backbone interact. energy: 0.340 local terms energy: -502.271944 where: bonds (distance) C4'-P energy: -85.517 bonds (distance) P-C4' energy: -89.403 flat angles C4'-P-C4' energy: -101.101 flat angles P-C4'-P energy: -78.292 tors. eta vs tors. theta energy: -147.958 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1795.054177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.054177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.654177 (E_RNA) where: Base-Base interactions energy: -1001.541 where: short stacking energy: -412.299 Base-Backbone interact. energy: -1.151 local terms energy: -507.962502 where: bonds (distance) C4'-P energy: -90.851 bonds (distance) P-C4' energy: -93.023 flat angles C4'-P-C4' energy: -110.086 flat angles P-C4'-P energy: -66.803 tors. eta vs tors. theta energy: -147.200 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1778.000853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.000853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.600853 (E_RNA) where: Base-Base interactions energy: -1013.740 where: short stacking energy: -409.575 Base-Backbone interact. energy: -0.908 local terms energy: -469.952201 where: bonds (distance) C4'-P energy: -93.057 bonds (distance) P-C4' energy: -75.074 flat angles C4'-P-C4' energy: -100.718 flat angles P-C4'-P energy: -60.267 tors. eta vs tors. theta energy: -140.835 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1744.243916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.243916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.443916 (E_RNA) where: Base-Base interactions energy: -974.653 where: short stacking energy: -409.502 Base-Backbone interact. energy: 2.646 local terms energy: -473.437247 where: bonds (distance) C4'-P energy: -76.649 bonds (distance) P-C4' energy: -77.516 flat angles C4'-P-C4' energy: -98.459 flat angles P-C4'-P energy: -75.219 tors. eta vs tors. theta energy: -145.596 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1640.023624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.023624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.823624 (E_RNA) where: Base-Base interactions energy: -926.049 where: short stacking energy: -374.849 Base-Backbone interact. energy: -1.204 local terms energy: -426.570410 where: bonds (distance) C4'-P energy: -80.340 bonds (distance) P-C4' energy: -82.965 flat angles C4'-P-C4' energy: -88.121 flat angles P-C4'-P energy: -60.312 tors. eta vs tors. theta energy: -114.833 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1490.657394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.657394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.057394 (E_RNA) where: Base-Base interactions energy: -826.034 where: short stacking energy: -335.074 Base-Backbone interact. energy: 2.526 local terms energy: -393.549300 where: bonds (distance) C4'-P energy: -71.722 bonds (distance) P-C4' energy: -80.009 flat angles C4'-P-C4' energy: -74.758 flat angles P-C4'-P energy: -57.184 tors. eta vs tors. theta energy: -109.877 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1391.710135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.710135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.510135 (E_RNA) where: Base-Base interactions energy: -776.976 where: short stacking energy: -316.375 Base-Backbone interact. energy: 0.696 local terms energy: -392.230949 where: bonds (distance) C4'-P energy: -68.070 bonds (distance) P-C4' energy: -78.392 flat angles C4'-P-C4' energy: -90.432 flat angles P-C4'-P energy: -55.475 tors. eta vs tors. theta energy: -99.861 Dist. restrs. and SS energy: -223.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1416.337878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.337878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.337878 (E_RNA) where: Base-Base interactions energy: -793.405 where: short stacking energy: -331.294 Base-Backbone interact. energy: -2.430 local terms energy: -368.502900 where: bonds (distance) C4'-P energy: -74.150 bonds (distance) P-C4' energy: -66.678 flat angles C4'-P-C4' energy: -76.433 flat angles P-C4'-P energy: -50.528 tors. eta vs tors. theta energy: -100.714 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1247.153521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.153521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.353521 (E_RNA) where: Base-Base interactions energy: -686.652 where: short stacking energy: -282.718 Base-Backbone interact. energy: -1.057 local terms energy: -341.644203 where: bonds (distance) C4'-P energy: -67.166 bonds (distance) P-C4' energy: -61.959 flat angles C4'-P-C4' energy: -73.367 flat angles P-C4'-P energy: -56.862 tors. eta vs tors. theta energy: -82.290 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1877.479516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.479516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.879516 (E_RNA) where: Base-Base interactions energy: -1101.672 where: short stacking energy: -471.402 Base-Backbone interact. energy: 0.499 local terms energy: -511.706302 where: bonds (distance) C4'-P energy: -86.615 bonds (distance) P-C4' energy: -98.346 flat angles C4'-P-C4' energy: -99.307 flat angles P-C4'-P energy: -73.586 tors. eta vs tors. theta energy: -153.853 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1838.753859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.753859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.953859 (E_RNA) where: Base-Base interactions energy: -1073.983 where: short stacking energy: -461.273 Base-Backbone interact. energy: -0.704 local terms energy: -474.266945 where: bonds (distance) C4'-P energy: -74.793 bonds (distance) P-C4' energy: -78.693 flat angles C4'-P-C4' energy: -102.308 flat angles P-C4'-P energy: -68.877 tors. eta vs tors. theta energy: -149.596 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1803.582130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.582130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.982130 (E_RNA) where: Base-Base interactions energy: -1049.629 where: short stacking energy: -435.110 Base-Backbone interact. energy: 1.246 local terms energy: -472.598703 where: bonds (distance) C4'-P energy: -85.121 bonds (distance) P-C4' energy: -84.764 flat angles C4'-P-C4' energy: -95.532 flat angles P-C4'-P energy: -61.695 tors. eta vs tors. theta energy: -145.488 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1761.825110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.825110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.225110 (E_RNA) where: Base-Base interactions energy: -1021.460 where: short stacking energy: -438.191 Base-Backbone interact. energy: 5.313 local terms energy: -445.077709 where: bonds (distance) C4'-P energy: -71.008 bonds (distance) P-C4' energy: -82.166 flat angles C4'-P-C4' energy: -82.537 flat angles P-C4'-P energy: -66.705 tors. eta vs tors. theta energy: -142.663 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1747.640261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.640261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.040261 (E_RNA) where: Base-Base interactions energy: -1001.899 where: short stacking energy: -426.752 Base-Backbone interact. energy: -1.552 local terms energy: -452.589257 where: bonds (distance) C4'-P energy: -79.929 bonds (distance) P-C4' energy: -83.993 flat angles C4'-P-C4' energy: -98.451 flat angles P-C4'-P energy: -48.564 tors. eta vs tors. theta energy: -141.653 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1644.723567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.723567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.523567 (E_RNA) where: Base-Base interactions energy: -928.456 where: short stacking energy: -406.774 Base-Backbone interact. energy: 4.006 local terms energy: -443.073465 where: bonds (distance) C4'-P energy: -85.885 bonds (distance) P-C4' energy: -71.811 flat angles C4'-P-C4' energy: -90.421 flat angles P-C4'-P energy: -51.853 tors. eta vs tors. theta energy: -143.103 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1507.047972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.047972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.447972 (E_RNA) where: Base-Base interactions energy: -844.358 where: short stacking energy: -333.442 Base-Backbone interact. energy: -0.885 local terms energy: -415.205231 where: bonds (distance) C4'-P energy: -66.607 bonds (distance) P-C4' energy: -90.797 flat angles C4'-P-C4' energy: -84.156 flat angles P-C4'-P energy: -63.821 tors. eta vs tors. theta energy: -109.825 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1454.366811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.366811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.966811 (E_RNA) where: Base-Base interactions energy: -826.009 where: short stacking energy: -332.382 Base-Backbone interact. energy: -0.605 local terms energy: -370.353286 where: bonds (distance) C4'-P energy: -80.514 bonds (distance) P-C4' energy: -79.481 flat angles C4'-P-C4' energy: -83.058 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -96.890 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1346.757158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.757158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.957158 (E_RNA) where: Base-Base interactions energy: -735.252 where: short stacking energy: -273.216 Base-Backbone interact. energy: -2.474 local terms energy: -346.231146 where: bonds (distance) C4'-P energy: -70.261 bonds (distance) P-C4' energy: -68.327 flat angles C4'-P-C4' energy: -75.844 flat angles P-C4'-P energy: -49.439 tors. eta vs tors. theta energy: -82.360 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1227.003584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.003584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.003584 (E_RNA) where: Base-Base interactions energy: -680.580 where: short stacking energy: -256.747 Base-Backbone interact. energy: -0.608 local terms energy: -329.814872 where: bonds (distance) C4'-P energy: -74.458 bonds (distance) P-C4' energy: -65.081 flat angles C4'-P-C4' energy: -74.028 flat angles P-C4'-P energy: -46.836 tors. eta vs tors. theta energy: -69.413 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1869.043665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.043665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.643665 (E_RNA) where: Base-Base interactions energy: -1106.733 where: short stacking energy: -471.598 Base-Backbone interact. energy: -0.190 local terms energy: -495.720784 where: bonds (distance) C4'-P energy: -86.976 bonds (distance) P-C4' energy: -75.270 flat angles C4'-P-C4' energy: -104.786 flat angles P-C4'-P energy: -76.106 tors. eta vs tors. theta energy: -152.583 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1846.162818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.162818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.562818 (E_RNA) where: Base-Base interactions energy: -1069.142 where: short stacking energy: -454.501 Base-Backbone interact. energy: -0.229 local terms energy: -494.192029 where: bonds (distance) C4'-P energy: -92.067 bonds (distance) P-C4' energy: -89.950 flat angles C4'-P-C4' energy: -93.248 flat angles P-C4'-P energy: -67.043 tors. eta vs tors. theta energy: -151.884 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1788.890916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.890916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.290916 (E_RNA) where: Base-Base interactions energy: -1006.136 where: short stacking energy: -423.234 Base-Backbone interact. energy: 0.374 local terms energy: -482.529016 where: bonds (distance) C4'-P energy: -95.357 bonds (distance) P-C4' energy: -91.680 flat angles C4'-P-C4' energy: -97.535 flat angles P-C4'-P energy: -65.004 tors. eta vs tors. theta energy: -132.952 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1748.556274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.556274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.556274 (E_RNA) where: Base-Base interactions energy: -984.456 where: short stacking energy: -414.536 Base-Backbone interact. energy: -1.362 local terms energy: -456.738708 where: bonds (distance) C4'-P energy: -85.497 bonds (distance) P-C4' energy: -85.095 flat angles C4'-P-C4' energy: -84.772 flat angles P-C4'-P energy: -58.822 tors. eta vs tors. theta energy: -142.553 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1736.357355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.357355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.357355 (E_RNA) where: Base-Base interactions energy: -1021.628 where: short stacking energy: -403.132 Base-Backbone interact. energy: 3.149 local terms energy: -438.877741 where: bonds (distance) C4'-P energy: -83.106 bonds (distance) P-C4' energy: -73.247 flat angles C4'-P-C4' energy: -91.418 flat angles P-C4'-P energy: -57.143 tors. eta vs tors. theta energy: -133.963 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1644.783824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.783824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.783824 (E_RNA) where: Base-Base interactions energy: -948.259 where: short stacking energy: -403.447 Base-Backbone interact. energy: -0.960 local terms energy: -434.565135 where: bonds (distance) C4'-P energy: -75.607 bonds (distance) P-C4' energy: -70.516 flat angles C4'-P-C4' energy: -93.869 flat angles P-C4'-P energy: -66.400 tors. eta vs tors. theta energy: -128.172 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1471.082135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.082135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.282135 (E_RNA) where: Base-Base interactions energy: -819.227 where: short stacking energy: -341.891 Base-Backbone interact. energy: -0.014 local terms energy: -407.040747 where: bonds (distance) C4'-P energy: -77.276 bonds (distance) P-C4' energy: -67.049 flat angles C4'-P-C4' energy: -94.541 flat angles P-C4'-P energy: -63.191 tors. eta vs tors. theta energy: -104.984 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1418.818203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.818203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.218203 (E_RNA) where: Base-Base interactions energy: -755.651 where: short stacking energy: -296.571 Base-Backbone interact. energy: -0.258 local terms energy: -407.310044 where: bonds (distance) C4'-P energy: -90.180 bonds (distance) P-C4' energy: -75.320 flat angles C4'-P-C4' energy: -89.607 flat angles P-C4'-P energy: -52.298 tors. eta vs tors. theta energy: -99.904 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1373.214984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.214984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.414984 (E_RNA) where: Base-Base interactions energy: -778.420 where: short stacking energy: -290.601 Base-Backbone interact. energy: 1.472 local terms energy: -360.467322 where: bonds (distance) C4'-P energy: -74.286 bonds (distance) P-C4' energy: -83.897 flat angles C4'-P-C4' energy: -75.274 flat angles P-C4'-P energy: -52.396 tors. eta vs tors. theta energy: -74.615 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1268.015477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.015477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.415477 (E_RNA) where: Base-Base interactions energy: -682.945 where: short stacking energy: -289.780 Base-Backbone interact. energy: 2.907 local terms energy: -341.377356 where: bonds (distance) C4'-P energy: -76.323 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -80.448 flat angles P-C4'-P energy: -58.856 tors. eta vs tors. theta energy: -75.817 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1888.569225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.569225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.969225 (E_RNA) where: Base-Base interactions energy: -1113.912 where: short stacking energy: -472.606 Base-Backbone interact. energy: -1.420 local terms energy: -490.637381 where: bonds (distance) C4'-P energy: -79.160 bonds (distance) P-C4' energy: -86.585 flat angles C4'-P-C4' energy: -105.118 flat angles P-C4'-P energy: -70.601 tors. eta vs tors. theta energy: -149.174 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1854.783032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.783032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.983032 (E_RNA) where: Base-Base interactions energy: -1092.012 where: short stacking energy: -443.530 Base-Backbone interact. energy: 0.113 local terms energy: -491.083822 where: bonds (distance) C4'-P energy: -88.798 bonds (distance) P-C4' energy: -84.447 flat angles C4'-P-C4' energy: -99.292 flat angles P-C4'-P energy: -67.689 tors. eta vs tors. theta energy: -150.858 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1813.906884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.906884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.906884 (E_RNA) where: Base-Base interactions energy: -1036.351 where: short stacking energy: -418.893 Base-Backbone interact. energy: 3.692 local terms energy: -475.247794 where: bonds (distance) C4'-P energy: -73.701 bonds (distance) P-C4' energy: -87.501 flat angles C4'-P-C4' energy: -102.973 flat angles P-C4'-P energy: -70.862 tors. eta vs tors. theta energy: -140.211 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1749.662025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.662025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.262025 (E_RNA) where: Base-Base interactions energy: -989.307 where: short stacking energy: -419.416 Base-Backbone interact. energy: -1.507 local terms energy: -456.447503 where: bonds (distance) C4'-P energy: -79.538 bonds (distance) P-C4' energy: -82.496 flat angles C4'-P-C4' energy: -94.321 flat angles P-C4'-P energy: -61.187 tors. eta vs tors. theta energy: -138.906 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1718.304288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.304288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.704288 (E_RNA) where: Base-Base interactions energy: -971.892 where: short stacking energy: -385.786 Base-Backbone interact. energy: 4.605 local terms energy: -459.417459 where: bonds (distance) C4'-P energy: -77.919 bonds (distance) P-C4' energy: -90.585 flat angles C4'-P-C4' energy: -94.397 flat angles P-C4'-P energy: -62.933 tors. eta vs tors. theta energy: -133.583 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1674.218416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.218416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.618416 (E_RNA) where: Base-Base interactions energy: -968.070 where: short stacking energy: -401.423 Base-Backbone interact. energy: -2.112 local terms energy: -430.436185 where: bonds (distance) C4'-P energy: -67.052 bonds (distance) P-C4' energy: -81.705 flat angles C4'-P-C4' energy: -87.287 flat angles P-C4'-P energy: -73.024 tors. eta vs tors. theta energy: -121.367 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1488.610657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.610657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.610657 (E_RNA) where: Base-Base interactions energy: -833.713 where: short stacking energy: -334.491 Base-Backbone interact. energy: -0.604 local terms energy: -393.294271 where: bonds (distance) C4'-P energy: -70.205 bonds (distance) P-C4' energy: -72.756 flat angles C4'-P-C4' energy: -75.408 flat angles P-C4'-P energy: -61.708 tors. eta vs tors. theta energy: -113.218 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1437.532904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.532904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.732904 (E_RNA) where: Base-Base interactions energy: -788.064 where: short stacking energy: -317.724 Base-Backbone interact. energy: 2.243 local terms energy: -379.912041 where: bonds (distance) C4'-P energy: -74.722 bonds (distance) P-C4' energy: -78.764 flat angles C4'-P-C4' energy: -83.394 flat angles P-C4'-P energy: -41.857 tors. eta vs tors. theta energy: -101.175 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1389.206291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.206291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.406291 (E_RNA) where: Base-Base interactions energy: -778.812 where: short stacking energy: -301.081 Base-Backbone interact. energy: 0.491 local terms energy: -357.085022 where: bonds (distance) C4'-P energy: -71.012 bonds (distance) P-C4' energy: -64.627 flat angles C4'-P-C4' energy: -85.803 flat angles P-C4'-P energy: -51.549 tors. eta vs tors. theta energy: -84.094 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1241.437820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.437820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.837820 (E_RNA) where: Base-Base interactions energy: -672.781 where: short stacking energy: -277.840 Base-Backbone interact. energy: -2.463 local terms energy: -319.593134 where: bonds (distance) C4'-P energy: -72.777 bonds (distance) P-C4' energy: -51.015 flat angles C4'-P-C4' energy: -75.713 flat angles P-C4'-P energy: -47.445 tors. eta vs tors. theta energy: -72.644 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1893.822446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.822446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.222446 (E_RNA) where: Base-Base interactions energy: -1102.853 where: short stacking energy: -468.647 Base-Backbone interact. energy: -1.831 local terms energy: -506.538593 where: bonds (distance) C4'-P energy: -81.891 bonds (distance) P-C4' energy: -88.530 flat angles C4'-P-C4' energy: -101.887 flat angles P-C4'-P energy: -77.403 tors. eta vs tors. theta energy: -156.828 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1844.852958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.852958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.652958 (E_RNA) where: Base-Base interactions energy: -1074.179 where: short stacking energy: -446.363 Base-Backbone interact. energy: 0.691 local terms energy: -494.165159 where: bonds (distance) C4'-P energy: -93.232 bonds (distance) P-C4' energy: -95.989 flat angles C4'-P-C4' energy: -94.878 flat angles P-C4'-P energy: -67.047 tors. eta vs tors. theta energy: -143.019 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1819.407083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.407083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.607083 (E_RNA) where: Base-Base interactions energy: -1047.614 where: short stacking energy: -434.434 Base-Backbone interact. energy: 0.930 local terms energy: -482.923263 where: bonds (distance) C4'-P energy: -87.025 bonds (distance) P-C4' energy: -97.759 flat angles C4'-P-C4' energy: -97.267 flat angles P-C4'-P energy: -57.868 tors. eta vs tors. theta energy: -143.003 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1759.686631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.686631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.486631 (E_RNA) where: Base-Base interactions energy: -1007.263 where: short stacking energy: -408.338 Base-Backbone interact. energy: -1.759 local terms energy: -455.464992 where: bonds (distance) C4'-P energy: -75.434 bonds (distance) P-C4' energy: -86.403 flat angles C4'-P-C4' energy: -91.568 flat angles P-C4'-P energy: -60.964 tors. eta vs tors. theta energy: -141.096 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1686.839329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.839329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.639329 (E_RNA) where: Base-Base interactions energy: -958.425 where: short stacking energy: -397.078 Base-Backbone interact. energy: -0.939 local terms energy: -441.275823 where: bonds (distance) C4'-P energy: -84.647 bonds (distance) P-C4' energy: -68.016 flat angles C4'-P-C4' energy: -100.083 flat angles P-C4'-P energy: -56.931 tors. eta vs tors. theta energy: -131.598 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1666.129934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.129934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.929934 (E_RNA) where: Base-Base interactions energy: -949.623 where: short stacking energy: -380.235 Base-Backbone interact. energy: -2.152 local terms energy: -428.154343 where: bonds (distance) C4'-P energy: -77.276 bonds (distance) P-C4' energy: -78.831 flat angles C4'-P-C4' energy: -87.060 flat angles P-C4'-P energy: -55.915 tors. eta vs tors. theta energy: -129.073 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1537.548732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.548732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.948732 (E_RNA) where: Base-Base interactions energy: -857.118 where: short stacking energy: -350.055 Base-Backbone interact. energy: -1.077 local terms energy: -396.753450 where: bonds (distance) C4'-P energy: -72.194 bonds (distance) P-C4' energy: -64.995 flat angles C4'-P-C4' energy: -85.757 flat angles P-C4'-P energy: -56.865 tors. eta vs tors. theta energy: -116.943 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1468.685863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.685863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.285863 (E_RNA) where: Base-Base interactions energy: -800.958 where: short stacking energy: -329.924 Base-Backbone interact. energy: 0.318 local terms energy: -392.645670 where: bonds (distance) C4'-P energy: -72.693 bonds (distance) P-C4' energy: -79.197 flat angles C4'-P-C4' energy: -82.783 flat angles P-C4'-P energy: -55.047 tors. eta vs tors. theta energy: -102.926 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1424.235930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.235930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.035930 (E_RNA) where: Base-Base interactions energy: -796.553 where: short stacking energy: -303.515 Base-Backbone interact. energy: 2.835 local terms energy: -371.317811 where: bonds (distance) C4'-P energy: -73.313 bonds (distance) P-C4' energy: -71.716 flat angles C4'-P-C4' energy: -83.032 flat angles P-C4'-P energy: -53.068 tors. eta vs tors. theta energy: -90.189 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1269.437419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.437419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.237419 (E_RNA) where: Base-Base interactions energy: -687.945 where: short stacking energy: -276.442 Base-Backbone interact. energy: -0.911 local terms energy: -339.381371 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -70.780 flat angles C4'-P-C4' energy: -89.935 flat angles P-C4'-P energy: -50.460 tors. eta vs tors. theta energy: -77.841 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1918.365756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.365756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.165756 (E_RNA) where: Base-Base interactions energy: -1117.516 where: short stacking energy: -481.285 Base-Backbone interact. energy: -0.459 local terms energy: -496.191161 where: bonds (distance) C4'-P energy: -83.680 bonds (distance) P-C4' energy: -79.727 flat angles C4'-P-C4' energy: -103.417 flat angles P-C4'-P energy: -72.915 tors. eta vs tors. theta energy: -156.453 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1846.206146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.206146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.606146 (E_RNA) where: Base-Base interactions energy: -1069.203 where: short stacking energy: -449.718 Base-Backbone interact. energy: -1.400 local terms energy: -502.003294 where: bonds (distance) C4'-P energy: -93.164 bonds (distance) P-C4' energy: -88.818 flat angles C4'-P-C4' energy: -107.605 flat angles P-C4'-P energy: -69.627 tors. eta vs tors. theta energy: -142.788 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1815.985337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.985337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.185337 (E_RNA) where: Base-Base interactions energy: -1032.337 where: short stacking energy: -441.577 Base-Backbone interact. energy: -2.122 local terms energy: -482.726231 where: bonds (distance) C4'-P energy: -79.908 bonds (distance) P-C4' energy: -92.709 flat angles C4'-P-C4' energy: -95.045 flat angles P-C4'-P energy: -69.218 tors. eta vs tors. theta energy: -145.845 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1763.663740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.663740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.663740 (E_RNA) where: Base-Base interactions energy: -1030.290 where: short stacking energy: -417.720 Base-Backbone interact. energy: 0.540 local terms energy: -436.914321 where: bonds (distance) C4'-P energy: -80.382 bonds (distance) P-C4' energy: -82.754 flat angles C4'-P-C4' energy: -85.721 flat angles P-C4'-P energy: -48.918 tors. eta vs tors. theta energy: -139.140 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1675.265450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.265450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.465450 (E_RNA) where: Base-Base interactions energy: -939.007 where: short stacking energy: -389.850 Base-Backbone interact. energy: -0.789 local terms energy: -445.669307 where: bonds (distance) C4'-P energy: -74.532 bonds (distance) P-C4' energy: -78.671 flat angles C4'-P-C4' energy: -103.593 flat angles P-C4'-P energy: -61.148 tors. eta vs tors. theta energy: -127.726 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1675.898813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.898813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.298813 (E_RNA) where: Base-Base interactions energy: -931.573 where: short stacking energy: -364.160 Base-Backbone interact. energy: 2.070 local terms energy: -463.796010 where: bonds (distance) C4'-P energy: -90.983 bonds (distance) P-C4' energy: -83.087 flat angles C4'-P-C4' energy: -91.698 flat angles P-C4'-P energy: -61.900 tors. eta vs tors. theta energy: -136.128 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1511.239950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.239950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.639950 (E_RNA) where: Base-Base interactions energy: -848.871 where: short stacking energy: -338.879 Base-Backbone interact. energy: -1.062 local terms energy: -405.707195 where: bonds (distance) C4'-P energy: -82.683 bonds (distance) P-C4' energy: -83.850 flat angles C4'-P-C4' energy: -85.549 flat angles P-C4'-P energy: -43.727 tors. eta vs tors. theta energy: -109.898 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1458.655410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.655410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.455410 (E_RNA) where: Base-Base interactions energy: -816.335 where: short stacking energy: -325.063 Base-Backbone interact. energy: 1.434 local terms energy: -384.554773 where: bonds (distance) C4'-P energy: -83.256 bonds (distance) P-C4' energy: -68.716 flat angles C4'-P-C4' energy: -82.044 flat angles P-C4'-P energy: -48.095 tors. eta vs tors. theta energy: -102.445 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1438.615992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.615992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.415992 (E_RNA) where: Base-Base interactions energy: -794.329 where: short stacking energy: -311.632 Base-Backbone interact. energy: 0.987 local terms energy: -395.074624 where: bonds (distance) C4'-P energy: -81.626 bonds (distance) P-C4' energy: -87.945 flat angles C4'-P-C4' energy: -73.067 flat angles P-C4'-P energy: -53.676 tors. eta vs tors. theta energy: -98.760 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1289.806798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.806798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.006798 (E_RNA) where: Base-Base interactions energy: -718.455 where: short stacking energy: -287.394 Base-Backbone interact. energy: 11.559 local terms energy: -338.111112 where: bonds (distance) C4'-P energy: -72.117 bonds (distance) P-C4' energy: -81.154 flat angles C4'-P-C4' energy: -63.355 flat angles P-C4'-P energy: -46.037 tors. eta vs tors. theta energy: -75.448 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1924.017313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.017313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.017313 (E_RNA) where: Base-Base interactions energy: -1100.650 where: short stacking energy: -472.363 Base-Backbone interact. energy: -0.022 local terms energy: -526.345978 where: bonds (distance) C4'-P energy: -97.120 bonds (distance) P-C4' energy: -93.426 flat angles C4'-P-C4' energy: -104.940 flat angles P-C4'-P energy: -75.168 tors. eta vs tors. theta energy: -155.692 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1847.453955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.453955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.853955 (E_RNA) where: Base-Base interactions energy: -1076.671 where: short stacking energy: -446.112 Base-Backbone interact. energy: -0.322 local terms energy: -487.861183 where: bonds (distance) C4'-P energy: -90.191 bonds (distance) P-C4' energy: -80.940 flat angles C4'-P-C4' energy: -100.271 flat angles P-C4'-P energy: -66.993 tors. eta vs tors. theta energy: -149.467 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1799.888967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.888967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.888967 (E_RNA) where: Base-Base interactions energy: -1045.305 where: short stacking energy: -442.114 Base-Backbone interact. energy: -1.778 local terms energy: -482.805824 where: bonds (distance) C4'-P energy: -81.947 bonds (distance) P-C4' energy: -85.839 flat angles C4'-P-C4' energy: -100.907 flat angles P-C4'-P energy: -65.914 tors. eta vs tors. theta energy: -148.198 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1748.234605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.234605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.034605 (E_RNA) where: Base-Base interactions energy: -1001.783 where: short stacking energy: -424.806 Base-Backbone interact. energy: 1.324 local terms energy: -443.575708 where: bonds (distance) C4'-P energy: -71.409 bonds (distance) P-C4' energy: -78.525 flat angles C4'-P-C4' energy: -88.894 flat angles P-C4'-P energy: -66.919 tors. eta vs tors. theta energy: -137.829 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1690.698370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.698370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.098370 (E_RNA) where: Base-Base interactions energy: -940.715 where: short stacking energy: -402.248 Base-Backbone interact. energy: -0.518 local terms energy: -475.865828 where: bonds (distance) C4'-P energy: -89.675 bonds (distance) P-C4' energy: -77.477 flat angles C4'-P-C4' energy: -97.804 flat angles P-C4'-P energy: -72.387 tors. eta vs tors. theta energy: -138.523 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1702.418965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.418965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.218965 (E_RNA) where: Base-Base interactions energy: -957.219 where: short stacking energy: -398.775 Base-Backbone interact. energy: -0.277 local terms energy: -449.722970 where: bonds (distance) C4'-P energy: -86.619 bonds (distance) P-C4' energy: -76.893 flat angles C4'-P-C4' energy: -95.525 flat angles P-C4'-P energy: -65.961 tors. eta vs tors. theta energy: -124.725 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1529.390388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.390388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.790388 (E_RNA) where: Base-Base interactions energy: -859.955 where: short stacking energy: -338.208 Base-Backbone interact. energy: -3.377 local terms energy: -419.459218 where: bonds (distance) C4'-P energy: -69.627 bonds (distance) P-C4' energy: -85.512 flat angles C4'-P-C4' energy: -85.679 flat angles P-C4'-P energy: -75.721 tors. eta vs tors. theta energy: -102.920 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1477.861675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.861675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.261675 (E_RNA) where: Base-Base interactions energy: -846.566 where: short stacking energy: -318.395 Base-Backbone interact. energy: 1.461 local terms energy: -368.157496 where: bonds (distance) C4'-P energy: -67.038 bonds (distance) P-C4' energy: -66.552 flat angles C4'-P-C4' energy: -90.270 flat angles P-C4'-P energy: -43.159 tors. eta vs tors. theta energy: -101.138 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1398.125349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.125349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.325349 (E_RNA) where: Base-Base interactions energy: -773.049 where: short stacking energy: -284.870 Base-Backbone interact. energy: -1.674 local terms energy: -360.602215 where: bonds (distance) C4'-P energy: -76.832 bonds (distance) P-C4' energy: -70.954 flat angles C4'-P-C4' energy: -67.012 flat angles P-C4'-P energy: -53.361 tors. eta vs tors. theta energy: -92.443 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1242.862655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.862655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.662655 (E_RNA) where: Base-Base interactions energy: -663.839 where: short stacking energy: -269.491 Base-Backbone interact. energy: -2.074 local terms energy: -344.750206 where: bonds (distance) C4'-P energy: -64.643 bonds (distance) P-C4' energy: -75.280 flat angles C4'-P-C4' energy: -82.196 flat angles P-C4'-P energy: -46.874 tors. eta vs tors. theta energy: -75.757 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1911.988343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.988343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.388343 (E_RNA) where: Base-Base interactions energy: -1095.515 where: short stacking energy: -473.093 Base-Backbone interact. energy: -1.919 local terms energy: -513.954079 where: bonds (distance) C4'-P energy: -86.880 bonds (distance) P-C4' energy: -100.928 flat angles C4'-P-C4' energy: -106.035 flat angles P-C4'-P energy: -64.481 tors. eta vs tors. theta energy: -155.630 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1842.001937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.001937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.201937 (E_RNA) where: Base-Base interactions energy: -1061.011 where: short stacking energy: -453.189 Base-Backbone interact. energy: -1.567 local terms energy: -480.623492 where: bonds (distance) C4'-P energy: -84.971 bonds (distance) P-C4' energy: -93.885 flat angles C4'-P-C4' energy: -96.357 flat angles P-C4'-P energy: -58.059 tors. eta vs tors. theta energy: -147.352 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1840.402963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.402963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.402963 (E_RNA) where: Base-Base interactions energy: -1089.502 where: short stacking energy: -460.663 Base-Backbone interact. energy: -1.848 local terms energy: -488.053300 where: bonds (distance) C4'-P energy: -81.139 bonds (distance) P-C4' energy: -83.530 flat angles C4'-P-C4' energy: -98.868 flat angles P-C4'-P energy: -74.350 tors. eta vs tors. theta energy: -150.166 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1768.674756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.674756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.674756 (E_RNA) where: Base-Base interactions energy: -1036.648 where: short stacking energy: -424.452 Base-Backbone interact. energy: 0.379 local terms energy: -435.405525 where: bonds (distance) C4'-P energy: -68.358 bonds (distance) P-C4' energy: -64.538 flat angles C4'-P-C4' energy: -92.824 flat angles P-C4'-P energy: -70.166 tors. eta vs tors. theta energy: -139.519 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1680.111984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.111984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.311984 (E_RNA) where: Base-Base interactions energy: -945.584 where: short stacking energy: -400.051 Base-Backbone interact. energy: -0.872 local terms energy: -425.856076 where: bonds (distance) C4'-P energy: -67.548 bonds (distance) P-C4' energy: -69.654 flat angles C4'-P-C4' energy: -98.083 flat angles P-C4'-P energy: -42.391 tors. eta vs tors. theta energy: -148.179 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1653.656482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.656482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.256482 (E_RNA) where: Base-Base interactions energy: -956.555 where: short stacking energy: -392.589 Base-Backbone interact. energy: -2.657 local terms energy: -419.044139 where: bonds (distance) C4'-P energy: -72.729 bonds (distance) P-C4' energy: -79.804 flat angles C4'-P-C4' energy: -89.620 flat angles P-C4'-P energy: -56.781 tors. eta vs tors. theta energy: -120.110 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1490.703407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.703407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.503407 (E_RNA) where: Base-Base interactions energy: -849.014 where: short stacking energy: -351.667 Base-Backbone interact. energy: -1.387 local terms energy: -372.103020 where: bonds (distance) C4'-P energy: -73.405 bonds (distance) P-C4' energy: -67.127 flat angles C4'-P-C4' energy: -74.259 flat angles P-C4'-P energy: -59.474 tors. eta vs tors. theta energy: -97.838 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1460.893172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.893172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.293172 (E_RNA) where: Base-Base interactions energy: -823.240 where: short stacking energy: -337.485 Base-Backbone interact. energy: -1.239 local terms energy: -380.814730 where: bonds (distance) C4'-P energy: -65.683 bonds (distance) P-C4' energy: -76.166 flat angles C4'-P-C4' energy: -90.605 flat angles P-C4'-P energy: -47.998 tors. eta vs tors. theta energy: -100.363 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1391.549911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.549911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.549911 (E_RNA) where: Base-Base interactions energy: -798.395 where: short stacking energy: -305.232 Base-Backbone interact. energy: -0.069 local terms energy: -332.086039 where: bonds (distance) C4'-P energy: -77.135 bonds (distance) P-C4' energy: -53.914 flat angles C4'-P-C4' energy: -73.530 flat angles P-C4'-P energy: -37.509 tors. eta vs tors. theta energy: -89.999 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1248.293775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.293775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.293775 (E_RNA) where: Base-Base interactions energy: -670.035 where: short stacking energy: -263.093 Base-Backbone interact. energy: -2.997 local terms energy: -332.261556 where: bonds (distance) C4'-P energy: -67.321 bonds (distance) P-C4' energy: -74.651 flat angles C4'-P-C4' energy: -77.457 flat angles P-C4'-P energy: -40.059 tors. eta vs tors. theta energy: -72.774 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1914.776253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.776253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.776253 (E_RNA) where: Base-Base interactions energy: -1096.029 where: short stacking energy: -460.128 Base-Backbone interact. energy: -0.556 local terms energy: -512.191118 where: bonds (distance) C4'-P energy: -91.104 bonds (distance) P-C4' energy: -87.989 flat angles C4'-P-C4' energy: -105.878 flat angles P-C4'-P energy: -69.813 tors. eta vs tors. theta energy: -157.407 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1873.201578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.201578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.001578 (E_RNA) where: Base-Base interactions energy: -1074.633 where: short stacking energy: -454.264 Base-Backbone interact. energy: -0.712 local terms energy: -502.655776 where: bonds (distance) C4'-P energy: -85.791 bonds (distance) P-C4' energy: -96.496 flat angles C4'-P-C4' energy: -103.531 flat angles P-C4'-P energy: -66.986 tors. eta vs tors. theta energy: -149.852 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1806.598985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.598985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.798985 (E_RNA) where: Base-Base interactions energy: -1053.554 where: short stacking energy: -442.560 Base-Backbone interact. energy: -1.291 local terms energy: -488.953770 where: bonds (distance) C4'-P energy: -85.063 bonds (distance) P-C4' energy: -88.727 flat angles C4'-P-C4' energy: -102.566 flat angles P-C4'-P energy: -70.143 tors. eta vs tors. theta energy: -142.455 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1761.697989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.697989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.097989 (E_RNA) where: Base-Base interactions energy: -1010.825 where: short stacking energy: -434.262 Base-Backbone interact. energy: 2.047 local terms energy: -452.320907 where: bonds (distance) C4'-P energy: -62.774 bonds (distance) P-C4' energy: -89.074 flat angles C4'-P-C4' energy: -105.344 flat angles P-C4'-P energy: -56.757 tors. eta vs tors. theta energy: -138.371 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1705.523646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.523646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.923646 (E_RNA) where: Base-Base interactions energy: -973.064 where: short stacking energy: -422.017 Base-Backbone interact. energy: -1.777 local terms energy: -439.083232 where: bonds (distance) C4'-P energy: -77.426 bonds (distance) P-C4' energy: -81.181 flat angles C4'-P-C4' energy: -90.544 flat angles P-C4'-P energy: -59.343 tors. eta vs tors. theta energy: -130.589 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1702.061880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.061880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.461880 (E_RNA) where: Base-Base interactions energy: -978.956 where: short stacking energy: -403.496 Base-Backbone interact. energy: -1.253 local terms energy: -439.253352 where: bonds (distance) C4'-P energy: -76.547 bonds (distance) P-C4' energy: -83.424 flat angles C4'-P-C4' energy: -99.444 flat angles P-C4'-P energy: -60.407 tors. eta vs tors. theta energy: -119.433 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1533.686384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.686384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.486384 (E_RNA) where: Base-Base interactions energy: -869.646 where: short stacking energy: -347.259 Base-Backbone interact. energy: -2.155 local terms energy: -393.684903 where: bonds (distance) C4'-P energy: -87.148 bonds (distance) P-C4' energy: -70.039 flat angles C4'-P-C4' energy: -73.579 flat angles P-C4'-P energy: -56.380 tors. eta vs tors. theta energy: -106.539 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1434.797889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.797889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.197889 (E_RNA) where: Base-Base interactions energy: -774.866 where: short stacking energy: -314.554 Base-Backbone interact. energy: 1.959 local terms energy: -397.290755 where: bonds (distance) C4'-P energy: -80.948 bonds (distance) P-C4' energy: -82.543 flat angles C4'-P-C4' energy: -84.453 flat angles P-C4'-P energy: -53.190 tors. eta vs tors. theta energy: -96.157 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1438.149681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.149681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.349681 (E_RNA) where: Base-Base interactions energy: -824.057 where: short stacking energy: -328.956 Base-Backbone interact. energy: 4.507 local terms energy: -364.799313 where: bonds (distance) C4'-P energy: -72.550 bonds (distance) P-C4' energy: -62.776 flat angles C4'-P-C4' energy: -87.791 flat angles P-C4'-P energy: -46.140 tors. eta vs tors. theta energy: -95.542 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1252.763991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.763991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.563991 (E_RNA) where: Base-Base interactions energy: -665.097 where: short stacking energy: -268.348 Base-Backbone interact. energy: -1.671 local terms energy: -344.795697 where: bonds (distance) C4'-P energy: -69.975 bonds (distance) P-C4' energy: -74.762 flat angles C4'-P-C4' energy: -65.718 flat angles P-C4'-P energy: -55.103 tors. eta vs tors. theta energy: -79.237 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1912.516648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.516648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.516648 (E_RNA) where: Base-Base interactions energy: -1105.339 where: short stacking energy: -478.053 Base-Backbone interact. energy: -1.288 local terms energy: -508.889510 where: bonds (distance) C4'-P energy: -89.656 bonds (distance) P-C4' energy: -92.467 flat angles C4'-P-C4' energy: -104.275 flat angles P-C4'-P energy: -69.836 tors. eta vs tors. theta energy: -152.656 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1861.715047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.715047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.715047 (E_RNA) where: Base-Base interactions energy: -1059.438 where: short stacking energy: -450.470 Base-Backbone interact. energy: -0.717 local terms energy: -504.559943 where: bonds (distance) C4'-P energy: -77.161 bonds (distance) P-C4' energy: -93.440 flat angles C4'-P-C4' energy: -101.191 flat angles P-C4'-P energy: -85.660 tors. eta vs tors. theta energy: -147.109 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1808.711649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.711649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.911649 (E_RNA) where: Base-Base interactions energy: -1056.570 where: short stacking energy: -435.099 Base-Backbone interact. energy: 0.084 local terms energy: -480.426295 where: bonds (distance) C4'-P energy: -81.453 bonds (distance) P-C4' energy: -90.244 flat angles C4'-P-C4' energy: -100.906 flat angles P-C4'-P energy: -67.404 tors. eta vs tors. theta energy: -140.419 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1770.447297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.447297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.047297 (E_RNA) where: Base-Base interactions energy: -1009.873 where: short stacking energy: -421.422 Base-Backbone interact. energy: -1.131 local terms energy: -475.043654 where: bonds (distance) C4'-P energy: -93.628 bonds (distance) P-C4' energy: -80.440 flat angles C4'-P-C4' energy: -99.494 flat angles P-C4'-P energy: -55.489 tors. eta vs tors. theta energy: -145.992 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1706.078723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.078723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.478723 (E_RNA) where: Base-Base interactions energy: -999.405 where: short stacking energy: -407.258 Base-Backbone interact. energy: -0.945 local terms energy: -423.128368 where: bonds (distance) C4'-P energy: -62.202 bonds (distance) P-C4' energy: -70.288 flat angles C4'-P-C4' energy: -96.743 flat angles P-C4'-P energy: -60.412 tors. eta vs tors. theta energy: -133.484 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1691.870784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.870784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.670784 (E_RNA) where: Base-Base interactions energy: -952.457 where: short stacking energy: -401.046 Base-Backbone interact. energy: -2.352 local terms energy: -450.861344 where: bonds (distance) C4'-P energy: -75.005 bonds (distance) P-C4' energy: -62.685 flat angles C4'-P-C4' energy: -94.547 flat angles P-C4'-P energy: -74.984 tors. eta vs tors. theta energy: -143.641 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1478.500488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.500488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.900488 (E_RNA) where: Base-Base interactions energy: -859.991 where: short stacking energy: -349.304 Base-Backbone interact. energy: 0.317 local terms energy: -363.226930 where: bonds (distance) C4'-P energy: -64.687 bonds (distance) P-C4' energy: -57.665 flat angles C4'-P-C4' energy: -78.053 flat angles P-C4'-P energy: -64.208 tors. eta vs tors. theta energy: -98.613 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1451.667638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.667638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.867638 (E_RNA) where: Base-Base interactions energy: -818.323 where: short stacking energy: -344.581 Base-Backbone interact. energy: -3.229 local terms energy: -376.315257 where: bonds (distance) C4'-P energy: -64.091 bonds (distance) P-C4' energy: -81.922 flat angles C4'-P-C4' energy: -77.739 flat angles P-C4'-P energy: -44.112 tors. eta vs tors. theta energy: -108.451 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1408.149882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.149882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.349882 (E_RNA) where: Base-Base interactions energy: -784.739 where: short stacking energy: -308.625 Base-Backbone interact. energy: -1.389 local terms energy: -350.221518 where: bonds (distance) C4'-P energy: -64.617 bonds (distance) P-C4' energy: -78.217 flat angles C4'-P-C4' energy: -74.406 flat angles P-C4'-P energy: -48.242 tors. eta vs tors. theta energy: -84.740 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1358.431318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.431318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.031318 (E_RNA) where: Base-Base interactions energy: -749.224 where: short stacking energy: -311.388 Base-Backbone interact. energy: -0.606 local terms energy: -369.201710 where: bonds (distance) C4'-P energy: -71.026 bonds (distance) P-C4' energy: -83.026 flat angles C4'-P-C4' energy: -79.158 flat angles P-C4'-P energy: -43.458 tors. eta vs tors. theta energy: -92.534 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1899.446638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.446638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.446638 (E_RNA) where: Base-Base interactions energy: -1094.711 where: short stacking energy: -456.684 Base-Backbone interact. energy: 0.019 local terms energy: -498.753802 where: bonds (distance) C4'-P energy: -87.125 bonds (distance) P-C4' energy: -88.020 flat angles C4'-P-C4' energy: -101.058 flat angles P-C4'-P energy: -72.409 tors. eta vs tors. theta energy: -150.142 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1875.783630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.783630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.983630 (E_RNA) where: Base-Base interactions energy: -1080.352 where: short stacking energy: -457.610 Base-Backbone interact. energy: -1.509 local terms energy: -504.122816 where: bonds (distance) C4'-P energy: -93.590 bonds (distance) P-C4' energy: -89.099 flat angles C4'-P-C4' energy: -104.123 flat angles P-C4'-P energy: -73.458 tors. eta vs tors. theta energy: -143.853 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1781.457006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.457006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.057006 (E_RNA) where: Base-Base interactions energy: -1042.637 where: short stacking energy: -416.700 Base-Backbone interact. energy: -0.102 local terms energy: -472.317286 where: bonds (distance) C4'-P energy: -79.955 bonds (distance) P-C4' energy: -88.932 flat angles C4'-P-C4' energy: -101.305 flat angles P-C4'-P energy: -66.472 tors. eta vs tors. theta energy: -135.653 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1757.164558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.164558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.564558 (E_RNA) where: Base-Base interactions energy: -987.316 where: short stacking energy: -419.697 Base-Backbone interact. energy: 0.231 local terms energy: -469.479377 where: bonds (distance) C4'-P energy: -76.746 bonds (distance) P-C4' energy: -93.795 flat angles C4'-P-C4' energy: -92.349 flat angles P-C4'-P energy: -63.487 tors. eta vs tors. theta energy: -143.102 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1689.421508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.421508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.621508 (E_RNA) where: Base-Base interactions energy: -988.609 where: short stacking energy: -382.084 Base-Backbone interact. energy: -1.385 local terms energy: -427.628395 where: bonds (distance) C4'-P energy: -81.074 bonds (distance) P-C4' energy: -79.663 flat angles C4'-P-C4' energy: -85.916 flat angles P-C4'-P energy: -68.042 tors. eta vs tors. theta energy: -112.934 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1680.207912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.207912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.207912 (E_RNA) where: Base-Base interactions energy: -920.290 where: short stacking energy: -390.766 Base-Backbone interact. energy: -0.741 local terms energy: -462.176754 where: bonds (distance) C4'-P energy: -79.473 bonds (distance) P-C4' energy: -85.639 flat angles C4'-P-C4' energy: -94.604 flat angles P-C4'-P energy: -68.769 tors. eta vs tors. theta energy: -133.692 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1460.983703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.983703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.983703 (E_RNA) where: Base-Base interactions energy: -844.745 where: short stacking energy: -344.926 Base-Backbone interact. energy: -1.708 local terms energy: -362.531138 where: bonds (distance) C4'-P energy: -84.493 bonds (distance) P-C4' energy: -59.889 flat angles C4'-P-C4' energy: -66.367 flat angles P-C4'-P energy: -46.593 tors. eta vs tors. theta energy: -105.189 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1474.041484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.041484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.441484 (E_RNA) where: Base-Base interactions energy: -825.948 where: short stacking energy: -333.512 Base-Backbone interact. energy: -1.162 local terms energy: -391.331519 where: bonds (distance) C4'-P energy: -73.705 bonds (distance) P-C4' energy: -80.124 flat angles C4'-P-C4' energy: -80.400 flat angles P-C4'-P energy: -56.629 tors. eta vs tors. theta energy: -100.474 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1362.847203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.847203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.247203 (E_RNA) where: Base-Base interactions energy: -741.976 where: short stacking energy: -296.454 Base-Backbone interact. energy: -2.865 local terms energy: -371.406158 where: bonds (distance) C4'-P energy: -71.235 bonds (distance) P-C4' energy: -78.221 flat angles C4'-P-C4' energy: -83.062 flat angles P-C4'-P energy: -51.364 tors. eta vs tors. theta energy: -87.524 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1303.930081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.930081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.930081 (E_RNA) where: Base-Base interactions energy: -717.229 where: short stacking energy: -281.372 Base-Backbone interact. energy: 0.413 local terms energy: -335.114966 where: bonds (distance) C4'-P energy: -55.725 bonds (distance) P-C4' energy: -62.262 flat angles C4'-P-C4' energy: -82.797 flat angles P-C4'-P energy: -57.033 tors. eta vs tors. theta energy: -77.299 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1896.857054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.857054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.857054 (E_RNA) where: Base-Base interactions energy: -1100.434 where: short stacking energy: -478.959 Base-Backbone interact. energy: -1.809 local terms energy: -506.613890 where: bonds (distance) C4'-P energy: -81.209 bonds (distance) P-C4' energy: -94.793 flat angles C4'-P-C4' energy: -109.536 flat angles P-C4'-P energy: -62.830 tors. eta vs tors. theta energy: -158.247 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1872.368610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.368610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.968610 (E_RNA) where: Base-Base interactions energy: -1066.692 where: short stacking energy: -438.560 Base-Backbone interact. energy: -2.021 local terms energy: -510.255714 where: bonds (distance) C4'-P energy: -90.467 bonds (distance) P-C4' energy: -91.387 flat angles C4'-P-C4' energy: -106.003 flat angles P-C4'-P energy: -70.044 tors. eta vs tors. theta energy: -152.354 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1820.804100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.804100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.804100 (E_RNA) where: Base-Base interactions energy: -1078.785 where: short stacking energy: -440.816 Base-Backbone interact. energy: 1.158 local terms energy: -482.176516 where: bonds (distance) C4'-P energy: -82.679 bonds (distance) P-C4' energy: -88.470 flat angles C4'-P-C4' energy: -95.694 flat angles P-C4'-P energy: -75.709 tors. eta vs tors. theta energy: -139.625 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1743.783434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.783434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.583434 (E_RNA) where: Base-Base interactions energy: -1002.940 where: short stacking energy: -424.678 Base-Backbone interact. energy: 5.159 local terms energy: -459.801831 where: bonds (distance) C4'-P energy: -78.709 bonds (distance) P-C4' energy: -73.203 flat angles C4'-P-C4' energy: -96.423 flat angles P-C4'-P energy: -67.455 tors. eta vs tors. theta energy: -144.011 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1724.738094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.738094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.738094 (E_RNA) where: Base-Base interactions energy: -982.398 where: short stacking energy: -396.361 Base-Backbone interact. energy: 2.884 local terms energy: -448.223800 where: bonds (distance) C4'-P energy: -73.850 bonds (distance) P-C4' energy: -91.425 flat angles C4'-P-C4' energy: -85.166 flat angles P-C4'-P energy: -68.632 tors. eta vs tors. theta energy: -129.151 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1688.393374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.393374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.393374 (E_RNA) where: Base-Base interactions energy: -946.446 where: short stacking energy: -389.454 Base-Backbone interact. energy: -0.486 local terms energy: -444.461618 where: bonds (distance) C4'-P energy: -83.654 bonds (distance) P-C4' energy: -90.091 flat angles C4'-P-C4' energy: -89.843 flat angles P-C4'-P energy: -43.135 tors. eta vs tors. theta energy: -137.739 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1529.638680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.638680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.438680 (E_RNA) where: Base-Base interactions energy: -875.256 where: short stacking energy: -360.620 Base-Backbone interact. energy: 2.158 local terms energy: -388.341156 where: bonds (distance) C4'-P energy: -72.004 bonds (distance) P-C4' energy: -74.050 flat angles C4'-P-C4' energy: -82.946 flat angles P-C4'-P energy: -53.980 tors. eta vs tors. theta energy: -105.360 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1438.093348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.093348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.093348 (E_RNA) where: Base-Base interactions energy: -803.522 where: short stacking energy: -313.197 Base-Backbone interact. energy: -1.754 local terms energy: -389.816506 where: bonds (distance) C4'-P energy: -78.623 bonds (distance) P-C4' energy: -70.912 flat angles C4'-P-C4' energy: -93.723 flat angles P-C4'-P energy: -48.111 tors. eta vs tors. theta energy: -98.448 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1359.642236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.642236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.842236 (E_RNA) where: Base-Base interactions energy: -772.446 where: short stacking energy: -288.077 Base-Backbone interact. energy: 2.456 local terms energy: -326.852798 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -73.152 flat angles C4'-P-C4' energy: -69.358 flat angles P-C4'-P energy: -53.169 tors. eta vs tors. theta energy: -84.482 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1227.899971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.899971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.699971 (E_RNA) where: Base-Base interactions energy: -661.141 where: short stacking energy: -268.527 Base-Backbone interact. energy: 3.407 local terms energy: -328.966049 where: bonds (distance) C4'-P energy: -63.795 bonds (distance) P-C4' energy: -79.088 flat angles C4'-P-C4' energy: -64.837 flat angles P-C4'-P energy: -45.016 tors. eta vs tors. theta energy: -76.230 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1924.648768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.648768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.848768 (E_RNA) where: Base-Base interactions energy: -1115.448 where: short stacking energy: -482.598 Base-Backbone interact. energy: -1.417 local terms energy: -499.984169 where: bonds (distance) C4'-P energy: -77.023 bonds (distance) P-C4' energy: -94.345 flat angles C4'-P-C4' energy: -100.527 flat angles P-C4'-P energy: -69.936 tors. eta vs tors. theta energy: -158.153 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1865.198051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.198051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.198051 (E_RNA) where: Base-Base interactions energy: -1113.211 where: short stacking energy: -448.732 Base-Backbone interact. energy: -1.122 local terms energy: -498.865422 where: bonds (distance) C4'-P energy: -87.372 bonds (distance) P-C4' energy: -84.038 flat angles C4'-P-C4' energy: -103.880 flat angles P-C4'-P energy: -76.470 tors. eta vs tors. theta energy: -147.106 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1843.071355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.071355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.071355 (E_RNA) where: Base-Base interactions energy: -1049.072 where: short stacking energy: -448.059 Base-Backbone interact. energy: -2.292 local terms energy: -494.707031 where: bonds (distance) C4'-P energy: -91.634 bonds (distance) P-C4' energy: -95.923 flat angles C4'-P-C4' energy: -99.544 flat angles P-C4'-P energy: -64.396 tors. eta vs tors. theta energy: -143.210 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1756.629601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.629601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.029601 (E_RNA) where: Base-Base interactions energy: -1003.424 where: short stacking energy: -420.444 Base-Backbone interact. energy: 0.861 local terms energy: -471.465904 where: bonds (distance) C4'-P energy: -74.072 bonds (distance) P-C4' energy: -86.182 flat angles C4'-P-C4' energy: -97.817 flat angles P-C4'-P energy: -70.621 tors. eta vs tors. theta energy: -142.774 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1722.680082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.680082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.280082 (E_RNA) where: Base-Base interactions energy: -1015.364 where: short stacking energy: -407.827 Base-Backbone interact. energy: -1.378 local terms energy: -430.538519 where: bonds (distance) C4'-P energy: -73.237 bonds (distance) P-C4' energy: -79.148 flat angles C4'-P-C4' energy: -93.832 flat angles P-C4'-P energy: -56.805 tors. eta vs tors. theta energy: -127.517 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1674.422256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.422256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.222256 (E_RNA) where: Base-Base interactions energy: -921.508 where: short stacking energy: -373.745 Base-Backbone interact. energy: -2.494 local terms energy: -464.220531 where: bonds (distance) C4'-P energy: -86.700 bonds (distance) P-C4' energy: -89.136 flat angles C4'-P-C4' energy: -98.990 flat angles P-C4'-P energy: -50.335 tors. eta vs tors. theta energy: -139.060 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1544.267837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.267837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.867837 (E_RNA) where: Base-Base interactions energy: -898.741 where: short stacking energy: -340.505 Base-Backbone interact. energy: 1.131 local terms energy: -389.257212 where: bonds (distance) C4'-P energy: -78.434 bonds (distance) P-C4' energy: -71.559 flat angles C4'-P-C4' energy: -90.335 flat angles P-C4'-P energy: -47.606 tors. eta vs tors. theta energy: -101.322 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1427.618772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.618772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.818772 (E_RNA) where: Base-Base interactions energy: -789.457 where: short stacking energy: -320.263 Base-Backbone interact. energy: -0.597 local terms energy: -392.764571 where: bonds (distance) C4'-P energy: -77.244 bonds (distance) P-C4' energy: -68.972 flat angles C4'-P-C4' energy: -101.301 flat angles P-C4'-P energy: -54.820 tors. eta vs tors. theta energy: -90.428 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1423.448834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.448834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.448834 (E_RNA) where: Base-Base interactions energy: -811.799 where: short stacking energy: -338.254 Base-Backbone interact. energy: 8.723 local terms energy: -368.372676 where: bonds (distance) C4'-P energy: -59.055 bonds (distance) P-C4' energy: -66.517 flat angles C4'-P-C4' energy: -95.609 flat angles P-C4'-P energy: -62.942 tors. eta vs tors. theta energy: -84.250 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1206.835459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.835459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.435459 (E_RNA) where: Base-Base interactions energy: -669.064 where: short stacking energy: -257.595 Base-Backbone interact. energy: 6.188 local terms energy: -304.559091 where: bonds (distance) C4'-P energy: -64.048 bonds (distance) P-C4' energy: -67.423 flat angles C4'-P-C4' energy: -78.851 flat angles P-C4'-P energy: -38.107 tors. eta vs tors. theta energy: -56.130 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1895.580711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.580711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.180711 (E_RNA) where: Base-Base interactions energy: -1075.320 where: short stacking energy: -457.049 Base-Backbone interact. energy: -2.147 local terms energy: -515.713383 where: bonds (distance) C4'-P energy: -96.306 bonds (distance) P-C4' energy: -92.913 flat angles C4'-P-C4' energy: -95.311 flat angles P-C4'-P energy: -65.555 tors. eta vs tors. theta energy: -165.629 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1837.989118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.989118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.389118 (E_RNA) where: Base-Base interactions energy: -1084.568 where: short stacking energy: -442.643 Base-Backbone interact. energy: 1.054 local terms energy: -489.874885 where: bonds (distance) C4'-P energy: -98.361 bonds (distance) P-C4' energy: -93.835 flat angles C4'-P-C4' energy: -93.692 flat angles P-C4'-P energy: -64.936 tors. eta vs tors. theta energy: -139.050 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1840.430652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.430652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.430652 (E_RNA) where: Base-Base interactions energy: -1043.747 where: short stacking energy: -428.835 Base-Backbone interact. energy: -1.538 local terms energy: -498.145774 where: bonds (distance) C4'-P energy: -92.215 bonds (distance) P-C4' energy: -91.377 flat angles C4'-P-C4' energy: -102.276 flat angles P-C4'-P energy: -63.031 tors. eta vs tors. theta energy: -149.246 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1773.016456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.016456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.816456 (E_RNA) where: Base-Base interactions energy: -1022.874 where: short stacking energy: -428.876 Base-Backbone interact. energy: 0.717 local terms energy: -464.659360 where: bonds (distance) C4'-P energy: -78.057 bonds (distance) P-C4' energy: -92.686 flat angles C4'-P-C4' energy: -92.242 flat angles P-C4'-P energy: -59.424 tors. eta vs tors. theta energy: -142.250 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1726.980592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.980592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.380592 (E_RNA) where: Base-Base interactions energy: -978.625 where: short stacking energy: -411.519 Base-Backbone interact. energy: -0.778 local terms energy: -464.977106 where: bonds (distance) C4'-P energy: -69.932 bonds (distance) P-C4' energy: -97.918 flat angles C4'-P-C4' energy: -94.435 flat angles P-C4'-P energy: -57.990 tors. eta vs tors. theta energy: -144.703 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1652.540138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.540138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.940138 (E_RNA) where: Base-Base interactions energy: -925.399 where: short stacking energy: -379.295 Base-Backbone interact. energy: -2.664 local terms energy: -432.876632 where: bonds (distance) C4'-P energy: -69.049 bonds (distance) P-C4' energy: -78.198 flat angles C4'-P-C4' energy: -89.149 flat angles P-C4'-P energy: -67.355 tors. eta vs tors. theta energy: -129.126 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1534.662712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.662712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.262712 (E_RNA) where: Base-Base interactions energy: -855.598 where: short stacking energy: -349.506 Base-Backbone interact. energy: -0.076 local terms energy: -403.588043 where: bonds (distance) C4'-P energy: -70.553 bonds (distance) P-C4' energy: -84.323 flat angles C4'-P-C4' energy: -79.418 flat angles P-C4'-P energy: -69.263 tors. eta vs tors. theta energy: -100.030 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1427.535215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.535215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.335215 (E_RNA) where: Base-Base interactions energy: -800.703 where: short stacking energy: -315.586 Base-Backbone interact. energy: -1.376 local terms energy: -375.256225 where: bonds (distance) C4'-P energy: -68.262 bonds (distance) P-C4' energy: -70.874 flat angles C4'-P-C4' energy: -97.856 flat angles P-C4'-P energy: -52.430 tors. eta vs tors. theta energy: -85.833 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1392.722665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.722665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.522665 (E_RNA) where: Base-Base interactions energy: -803.531 where: short stacking energy: -315.340 Base-Backbone interact. energy: -4.650 local terms energy: -343.341378 where: bonds (distance) C4'-P energy: -69.246 bonds (distance) P-C4' energy: -65.424 flat angles C4'-P-C4' energy: -66.928 flat angles P-C4'-P energy: -44.904 tors. eta vs tors. theta energy: -96.839 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1259.418460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.418460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.818460 (E_RNA) where: Base-Base interactions energy: -695.585 where: short stacking energy: -258.895 Base-Backbone interact. energy: 1.154 local terms energy: -327.387452 where: bonds (distance) C4'-P energy: -67.220 bonds (distance) P-C4' energy: -59.871 flat angles C4'-P-C4' energy: -76.232 flat angles P-C4'-P energy: -55.874 tors. eta vs tors. theta energy: -68.191 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1903.387494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.387494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.187494 (E_RNA) where: Base-Base interactions energy: -1091.529 where: short stacking energy: -473.503 Base-Backbone interact. energy: -0.762 local terms energy: -506.896677 where: bonds (distance) C4'-P energy: -76.427 bonds (distance) P-C4' energy: -93.125 flat angles C4'-P-C4' energy: -111.497 flat angles P-C4'-P energy: -68.198 tors. eta vs tors. theta energy: -157.650 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1853.031320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.031320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.831320 (E_RNA) where: Base-Base interactions energy: -1052.361 where: short stacking energy: -444.275 Base-Backbone interact. energy: -1.055 local terms energy: -495.415287 where: bonds (distance) C4'-P energy: -80.712 bonds (distance) P-C4' energy: -88.083 flat angles C4'-P-C4' energy: -106.964 flat angles P-C4'-P energy: -68.898 tors. eta vs tors. theta energy: -150.758 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1820.217680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.217680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.617680 (E_RNA) where: Base-Base interactions energy: -1086.010 where: short stacking energy: -447.404 Base-Backbone interact. energy: -0.974 local terms energy: -468.633960 where: bonds (distance) C4'-P energy: -84.847 bonds (distance) P-C4' energy: -84.959 flat angles C4'-P-C4' energy: -98.861 flat angles P-C4'-P energy: -61.546 tors. eta vs tors. theta energy: -138.421 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1772.743436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.743436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.143436 (E_RNA) where: Base-Base interactions energy: -1031.752 where: short stacking energy: -416.700 Base-Backbone interact. energy: -1.489 local terms energy: -474.902240 where: bonds (distance) C4'-P energy: -73.721 bonds (distance) P-C4' energy: -85.663 flat angles C4'-P-C4' energy: -99.468 flat angles P-C4'-P energy: -67.463 tors. eta vs tors. theta energy: -148.587 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1693.219176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.219176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.219176 (E_RNA) where: Base-Base interactions energy: -969.144 where: short stacking energy: -410.031 Base-Backbone interact. energy: -1.603 local terms energy: -443.472105 where: bonds (distance) C4'-P energy: -62.494 bonds (distance) P-C4' energy: -91.724 flat angles C4'-P-C4' energy: -89.969 flat angles P-C4'-P energy: -58.929 tors. eta vs tors. theta energy: -140.357 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1615.356767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.356767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.356767 (E_RNA) where: Base-Base interactions energy: -910.372 where: short stacking energy: -363.661 Base-Backbone interact. energy: 0.496 local terms energy: -399.481658 where: bonds (distance) C4'-P energy: -70.001 bonds (distance) P-C4' energy: -73.007 flat angles C4'-P-C4' energy: -82.185 flat angles P-C4'-P energy: -54.285 tors. eta vs tors. theta energy: -120.005 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1629.051074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.051074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.051074 (E_RNA) where: Base-Base interactions energy: -910.459 where: short stacking energy: -363.986 Base-Backbone interact. energy: -0.738 local terms energy: -438.854580 where: bonds (distance) C4'-P energy: -92.260 bonds (distance) P-C4' energy: -82.091 flat angles C4'-P-C4' energy: -79.373 flat angles P-C4'-P energy: -63.382 tors. eta vs tors. theta energy: -121.749 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1435.051887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.051887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.651887 (E_RNA) where: Base-Base interactions energy: -813.677 where: short stacking energy: -339.213 Base-Backbone interact. energy: 8.505 local terms energy: -372.480236 where: bonds (distance) C4'-P energy: -71.326 bonds (distance) P-C4' energy: -57.968 flat angles C4'-P-C4' energy: -78.952 flat angles P-C4'-P energy: -61.234 tors. eta vs tors. theta energy: -103.000 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1367.472207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.472207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.472207 (E_RNA) where: Base-Base interactions energy: -763.832 where: short stacking energy: -294.979 Base-Backbone interact. energy: -2.452 local terms energy: -367.188141 where: bonds (distance) C4'-P energy: -77.263 bonds (distance) P-C4' energy: -69.827 flat angles C4'-P-C4' energy: -83.768 flat angles P-C4'-P energy: -56.102 tors. eta vs tors. theta energy: -80.227 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1245.000680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.000680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.200680 (E_RNA) where: Base-Base interactions energy: -671.377 where: short stacking energy: -256.456 Base-Backbone interact. energy: 1.697 local terms energy: -312.520191 where: bonds (distance) C4'-P energy: -49.398 bonds (distance) P-C4' energy: -69.634 flat angles C4'-P-C4' energy: -84.849 flat angles P-C4'-P energy: -39.892 tors. eta vs tors. theta energy: -68.747 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1917.676915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.676915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.876915 (E_RNA) where: Base-Base interactions energy: -1099.221 where: short stacking energy: -469.803 Base-Backbone interact. energy: -1.629 local terms energy: -527.027140 where: bonds (distance) C4'-P energy: -91.906 bonds (distance) P-C4' energy: -87.686 flat angles C4'-P-C4' energy: -109.184 flat angles P-C4'-P energy: -74.364 tors. eta vs tors. theta energy: -163.886 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1880.852896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.852896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.652896 (E_RNA) where: Base-Base interactions energy: -1091.055 where: short stacking energy: -476.731 Base-Backbone interact. energy: -0.029 local terms energy: -485.568858 where: bonds (distance) C4'-P energy: -82.515 bonds (distance) P-C4' energy: -84.054 flat angles C4'-P-C4' energy: -101.626 flat angles P-C4'-P energy: -66.879 tors. eta vs tors. theta energy: -150.494 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1793.880321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.880321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.280321 (E_RNA) where: Base-Base interactions energy: -1059.368 where: short stacking energy: -437.862 Base-Backbone interact. energy: -0.749 local terms energy: -478.162696 where: bonds (distance) C4'-P energy: -69.650 bonds (distance) P-C4' energy: -91.663 flat angles C4'-P-C4' energy: -104.475 flat angles P-C4'-P energy: -77.651 tors. eta vs tors. theta energy: -134.724 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1755.609994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.609994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.009994 (E_RNA) where: Base-Base interactions energy: -1011.407 where: short stacking energy: -393.098 Base-Backbone interact. energy: -1.564 local terms energy: -451.039601 where: bonds (distance) C4'-P energy: -85.266 bonds (distance) P-C4' energy: -87.390 flat angles C4'-P-C4' energy: -87.812 flat angles P-C4'-P energy: -54.494 tors. eta vs tors. theta energy: -136.077 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1713.886913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.886913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.886913 (E_RNA) where: Base-Base interactions energy: -976.313 where: short stacking energy: -399.661 Base-Backbone interact. energy: -1.579 local terms energy: -447.994701 where: bonds (distance) C4'-P energy: -84.899 bonds (distance) P-C4' energy: -74.803 flat angles C4'-P-C4' energy: -92.559 flat angles P-C4'-P energy: -54.323 tors. eta vs tors. theta energy: -141.410 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1642.225809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.225809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.025809 (E_RNA) where: Base-Base interactions energy: -947.323 where: short stacking energy: -406.896 Base-Backbone interact. energy: 0.826 local terms energy: -427.529183 where: bonds (distance) C4'-P energy: -66.034 bonds (distance) P-C4' energy: -80.127 flat angles C4'-P-C4' energy: -98.478 flat angles P-C4'-P energy: -59.616 tors. eta vs tors. theta energy: -123.274 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1647.500428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.500428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.700428 (E_RNA) where: Base-Base interactions energy: -937.306 where: short stacking energy: -384.556 Base-Backbone interact. energy: 0.349 local terms energy: -420.743812 where: bonds (distance) C4'-P energy: -61.480 bonds (distance) P-C4' energy: -92.833 flat angles C4'-P-C4' energy: -81.575 flat angles P-C4'-P energy: -53.697 tors. eta vs tors. theta energy: -131.158 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1471.876949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.876949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.676949 (E_RNA) where: Base-Base interactions energy: -794.864 where: short stacking energy: -319.970 Base-Backbone interact. energy: -1.654 local terms energy: -398.159909 where: bonds (distance) C4'-P energy: -75.690 bonds (distance) P-C4' energy: -82.219 flat angles C4'-P-C4' energy: -81.643 flat angles P-C4'-P energy: -58.216 tors. eta vs tors. theta energy: -100.392 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1269.090732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.090732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.490732 (E_RNA) where: Base-Base interactions energy: -685.076 where: short stacking energy: -266.368 Base-Backbone interact. energy: -3.129 local terms energy: -334.285850 where: bonds (distance) C4'-P energy: -66.356 bonds (distance) P-C4' energy: -79.695 flat angles C4'-P-C4' energy: -69.518 flat angles P-C4'-P energy: -48.212 tors. eta vs tors. theta energy: -70.505 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1308.282832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.282832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.682832 (E_RNA) where: Base-Base interactions energy: -699.014 where: short stacking energy: -274.214 Base-Backbone interact. energy: -1.656 local terms energy: -361.012595 where: bonds (distance) C4'-P energy: -73.603 bonds (distance) P-C4' energy: -73.709 flat angles C4'-P-C4' energy: -80.162 flat angles P-C4'-P energy: -59.030 tors. eta vs tors. theta energy: -74.509 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1911.354168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.354168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.754168 (E_RNA) where: Base-Base interactions energy: -1115.839 where: short stacking energy: -470.302 Base-Backbone interact. energy: -2.104 local terms energy: -510.811167 where: bonds (distance) C4'-P energy: -94.819 bonds (distance) P-C4' energy: -98.284 flat angles C4'-P-C4' energy: -104.958 flat angles P-C4'-P energy: -61.862 tors. eta vs tors. theta energy: -150.887 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1861.972625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.972625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.172625 (E_RNA) where: Base-Base interactions energy: -1067.608 where: short stacking energy: -447.318 Base-Backbone interact. energy: -2.955 local terms energy: -501.609883 where: bonds (distance) C4'-P energy: -91.730 bonds (distance) P-C4' energy: -86.097 flat angles C4'-P-C4' energy: -102.676 flat angles P-C4'-P energy: -69.663 tors. eta vs tors. theta energy: -151.444 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1806.156671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.156671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.156671 (E_RNA) where: Base-Base interactions energy: -1042.679 where: short stacking energy: -426.446 Base-Backbone interact. energy: -0.569 local terms energy: -501.908859 where: bonds (distance) C4'-P energy: -95.406 bonds (distance) P-C4' energy: -85.029 flat angles C4'-P-C4' energy: -102.610 flat angles P-C4'-P energy: -72.197 tors. eta vs tors. theta energy: -146.668 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1778.544091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.544091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.944091 (E_RNA) where: Base-Base interactions energy: -1031.112 where: short stacking energy: -438.920 Base-Backbone interact. energy: -1.470 local terms energy: -463.361409 where: bonds (distance) C4'-P energy: -90.068 bonds (distance) P-C4' energy: -62.637 flat angles C4'-P-C4' energy: -104.709 flat angles P-C4'-P energy: -68.644 tors. eta vs tors. theta energy: -137.304 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1690.014103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.014103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.214103 (E_RNA) where: Base-Base interactions energy: -937.845 where: short stacking energy: -395.987 Base-Backbone interact. energy: -1.390 local terms energy: -442.979784 where: bonds (distance) C4'-P energy: -81.997 bonds (distance) P-C4' energy: -62.822 flat angles C4'-P-C4' energy: -94.907 flat angles P-C4'-P energy: -66.760 tors. eta vs tors. theta energy: -136.494 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1612.249108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.249108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.449108 (E_RNA) where: Base-Base interactions energy: -920.393 where: short stacking energy: -377.326 Base-Backbone interact. energy: 1.808 local terms energy: -403.864204 where: bonds (distance) C4'-P energy: -68.761 bonds (distance) P-C4' energy: -73.322 flat angles C4'-P-C4' energy: -88.374 flat angles P-C4'-P energy: -49.146 tors. eta vs tors. theta energy: -124.261 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1597.867220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.867220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.867220 (E_RNA) where: Base-Base interactions energy: -905.635 where: short stacking energy: -365.733 Base-Backbone interact. energy: -0.157 local terms energy: -422.075769 where: bonds (distance) C4'-P energy: -64.002 bonds (distance) P-C4' energy: -84.210 flat angles C4'-P-C4' energy: -93.851 flat angles P-C4'-P energy: -65.556 tors. eta vs tors. theta energy: -114.457 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1451.966708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.966708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.166708 (E_RNA) where: Base-Base interactions energy: -827.766 where: short stacking energy: -358.584 Base-Backbone interact. energy: 0.379 local terms energy: -361.780646 where: bonds (distance) C4'-P energy: -53.555 bonds (distance) P-C4' energy: -75.863 flat angles C4'-P-C4' energy: -80.476 flat angles P-C4'-P energy: -45.842 tors. eta vs tors. theta energy: -106.046 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1239.845543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.845543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.045543 (E_RNA) where: Base-Base interactions energy: -696.659 where: short stacking energy: -261.507 Base-Backbone interact. energy: -1.783 local terms energy: -296.603203 where: bonds (distance) C4'-P energy: -65.643 bonds (distance) P-C4' energy: -69.523 flat angles C4'-P-C4' energy: -75.274 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -57.442 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1290.704571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.704571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.704571 (E_RNA) where: Base-Base interactions energy: -718.090 where: short stacking energy: -258.896 Base-Backbone interact. energy: 3.522 local terms energy: -324.136098 where: bonds (distance) C4'-P energy: -70.766 bonds (distance) P-C4' energy: -64.853 flat angles C4'-P-C4' energy: -78.891 flat angles P-C4'-P energy: -41.412 tors. eta vs tors. theta energy: -68.214 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1916.671759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.671759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.471759 (E_RNA) where: Base-Base interactions energy: -1109.696 where: short stacking energy: -469.236 Base-Backbone interact. energy: -0.590 local terms energy: -502.185364 where: bonds (distance) C4'-P energy: -87.030 bonds (distance) P-C4' energy: -95.671 flat angles C4'-P-C4' energy: -99.133 flat angles P-C4'-P energy: -63.608 tors. eta vs tors. theta energy: -156.743 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1872.908654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.908654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.108654 (E_RNA) where: Base-Base interactions energy: -1097.248 where: short stacking energy: -450.839 Base-Backbone interact. energy: 0.962 local terms energy: -486.823210 where: bonds (distance) C4'-P energy: -86.218 bonds (distance) P-C4' energy: -87.491 flat angles C4'-P-C4' energy: -106.567 flat angles P-C4'-P energy: -66.026 tors. eta vs tors. theta energy: -140.521 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1829.469714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.469714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.469714 (E_RNA) where: Base-Base interactions energy: -1077.695 where: short stacking energy: -445.105 Base-Backbone interact. energy: 0.046 local terms energy: -499.820625 where: bonds (distance) C4'-P energy: -92.764 bonds (distance) P-C4' energy: -95.635 flat angles C4'-P-C4' energy: -92.627 flat angles P-C4'-P energy: -84.470 tors. eta vs tors. theta energy: -134.325 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1761.530547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.530547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.530547 (E_RNA) where: Base-Base interactions energy: -997.001 where: short stacking energy: -413.052 Base-Backbone interact. energy: 3.384 local terms energy: -479.913749 where: bonds (distance) C4'-P energy: -81.832 bonds (distance) P-C4' energy: -86.500 flat angles C4'-P-C4' energy: -96.858 flat angles P-C4'-P energy: -65.410 tors. eta vs tors. theta energy: -149.315 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1707.902343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.902343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.502343 (E_RNA) where: Base-Base interactions energy: -961.931 where: short stacking energy: -412.989 Base-Backbone interact. energy: 1.667 local terms energy: -454.238019 where: bonds (distance) C4'-P energy: -84.328 bonds (distance) P-C4' energy: -82.697 flat angles C4'-P-C4' energy: -91.576 flat angles P-C4'-P energy: -57.216 tors. eta vs tors. theta energy: -138.421 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1632.060586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.060586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.060586 (E_RNA) where: Base-Base interactions energy: -927.652 where: short stacking energy: -402.868 Base-Backbone interact. energy: -0.756 local terms energy: -415.652279 where: bonds (distance) C4'-P energy: -76.429 bonds (distance) P-C4' energy: -77.636 flat angles C4'-P-C4' energy: -84.685 flat angles P-C4'-P energy: -49.558 tors. eta vs tors. theta energy: -127.344 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1533.466329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.466329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.466329 (E_RNA) where: Base-Base interactions energy: -869.766 where: short stacking energy: -349.093 Base-Backbone interact. energy: -0.959 local terms energy: -392.741087 where: bonds (distance) C4'-P energy: -81.646 bonds (distance) P-C4' energy: -70.288 flat angles C4'-P-C4' energy: -82.655 flat angles P-C4'-P energy: -54.912 tors. eta vs tors. theta energy: -103.240 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1465.669803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.669803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.869803 (E_RNA) where: Base-Base interactions energy: -819.881 where: short stacking energy: -318.647 Base-Backbone interact. energy: -0.794 local terms energy: -373.194913 where: bonds (distance) C4'-P energy: -68.563 bonds (distance) P-C4' energy: -75.729 flat angles C4'-P-C4' energy: -75.115 flat angles P-C4'-P energy: -55.795 tors. eta vs tors. theta energy: -97.993 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1287.714793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.714793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.514793 (E_RNA) where: Base-Base interactions energy: -691.680 where: short stacking energy: -267.506 Base-Backbone interact. energy: 1.467 local terms energy: -374.301965 where: bonds (distance) C4'-P energy: -77.686 bonds (distance) P-C4' energy: -85.178 flat angles C4'-P-C4' energy: -86.688 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -89.956 Dist. restrs. and SS energy: -223.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1253.771827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.771827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.371827 (E_RNA) where: Base-Base interactions energy: -690.155 where: short stacking energy: -263.156 Base-Backbone interact. energy: 1.698 local terms energy: -325.914667 where: bonds (distance) C4'-P energy: -60.981 bonds (distance) P-C4' energy: -78.235 flat angles C4'-P-C4' energy: -70.545 flat angles P-C4'-P energy: -40.765 tors. eta vs tors. theta energy: -75.388 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1920.981146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.981146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.581146 (E_RNA) where: Base-Base interactions energy: -1099.955 where: short stacking energy: -471.583 Base-Backbone interact. energy: -1.837 local terms energy: -516.788840 where: bonds (distance) C4'-P energy: -87.971 bonds (distance) P-C4' energy: -83.608 flat angles C4'-P-C4' energy: -107.256 flat angles P-C4'-P energy: -81.964 tors. eta vs tors. theta energy: -155.990 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1879.571856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.571856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.371856 (E_RNA) where: Base-Base interactions energy: -1089.445 where: short stacking energy: -437.991 Base-Backbone interact. energy: -1.458 local terms energy: -484.468812 where: bonds (distance) C4'-P energy: -78.003 bonds (distance) P-C4' energy: -85.204 flat angles C4'-P-C4' energy: -108.093 flat angles P-C4'-P energy: -64.326 tors. eta vs tors. theta energy: -148.844 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1795.531414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.531414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.531414 (E_RNA) where: Base-Base interactions energy: -1062.157 where: short stacking energy: -435.749 Base-Backbone interact. energy: -0.917 local terms energy: -471.457395 where: bonds (distance) C4'-P energy: -80.375 bonds (distance) P-C4' energy: -91.204 flat angles C4'-P-C4' energy: -102.730 flat angles P-C4'-P energy: -64.717 tors. eta vs tors. theta energy: -132.431 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1758.418042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.418042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.218042 (E_RNA) where: Base-Base interactions energy: -1013.318 where: short stacking energy: -399.271 Base-Backbone interact. energy: 0.662 local terms energy: -441.562177 where: bonds (distance) C4'-P energy: -88.317 bonds (distance) P-C4' energy: -70.575 flat angles C4'-P-C4' energy: -95.883 flat angles P-C4'-P energy: -56.369 tors. eta vs tors. theta energy: -130.417 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1734.945207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.945207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.145207 (E_RNA) where: Base-Base interactions energy: -970.495 where: short stacking energy: -409.187 Base-Backbone interact. energy: 3.217 local terms energy: -450.867811 where: bonds (distance) C4'-P energy: -81.099 bonds (distance) P-C4' energy: -72.243 flat angles C4'-P-C4' energy: -90.791 flat angles P-C4'-P energy: -65.347 tors. eta vs tors. theta energy: -141.388 Dist. restrs. and SS energy: -316.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1704.798972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.798972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.998972 (E_RNA) where: Base-Base interactions energy: -974.806 where: short stacking energy: -415.417 Base-Backbone interact. energy: -1.747 local terms energy: -447.445399 where: bonds (distance) C4'-P energy: -74.439 bonds (distance) P-C4' energy: -80.243 flat angles C4'-P-C4' energy: -93.998 flat angles P-C4'-P energy: -61.317 tors. eta vs tors. theta energy: -137.448 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1509.855196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.855196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.655196 (E_RNA) where: Base-Base interactions energy: -856.336 where: short stacking energy: -345.710 Base-Backbone interact. energy: -0.365 local terms energy: -375.954658 where: bonds (distance) C4'-P energy: -73.363 bonds (distance) P-C4' energy: -76.249 flat angles C4'-P-C4' energy: -75.029 flat angles P-C4'-P energy: -42.837 tors. eta vs tors. theta energy: -108.477 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1427.957935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.957935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.957935 (E_RNA) where: Base-Base interactions energy: -775.903 where: short stacking energy: -303.849 Base-Backbone interact. energy: -0.347 local terms energy: -390.707000 where: bonds (distance) C4'-P energy: -76.385 bonds (distance) P-C4' energy: -70.463 flat angles C4'-P-C4' energy: -87.791 flat angles P-C4'-P energy: -48.901 tors. eta vs tors. theta energy: -107.167 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1359.400407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.400407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.000407 (E_RNA) where: Base-Base interactions energy: -765.660 where: short stacking energy: -300.197 Base-Backbone interact. energy: -0.132 local terms energy: -336.208020 where: bonds (distance) C4'-P energy: -80.548 bonds (distance) P-C4' energy: -72.160 flat angles C4'-P-C4' energy: -56.518 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -91.634 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1237.718408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.718408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.518408 (E_RNA) where: Base-Base interactions energy: -663.832 where: short stacking energy: -263.317 Base-Backbone interact. energy: 1.123 local terms energy: -324.809004 where: bonds (distance) C4'-P energy: -74.054 bonds (distance) P-C4' energy: -77.580 flat angles C4'-P-C4' energy: -59.746 flat angles P-C4'-P energy: -47.323 tors. eta vs tors. theta energy: -66.107 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1919.409489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.409489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.409489 (E_RNA) where: Base-Base interactions energy: -1107.760 where: short stacking energy: -470.348 Base-Backbone interact. energy: 6.302 local terms energy: -511.951640 where: bonds (distance) C4'-P energy: -94.071 bonds (distance) P-C4' energy: -85.242 flat angles C4'-P-C4' energy: -109.678 flat angles P-C4'-P energy: -70.520 tors. eta vs tors. theta energy: -152.440 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1881.288778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.288778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.688778 (E_RNA) where: Base-Base interactions energy: -1091.263 where: short stacking energy: -462.840 Base-Backbone interact. energy: -2.523 local terms energy: -486.902822 where: bonds (distance) C4'-P energy: -84.162 bonds (distance) P-C4' energy: -86.594 flat angles C4'-P-C4' energy: -99.220 flat angles P-C4'-P energy: -63.148 tors. eta vs tors. theta energy: -153.778 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1810.248023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.248023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.248023 (E_RNA) where: Base-Base interactions energy: -1085.794 where: short stacking energy: -445.927 Base-Backbone interact. energy: -0.897 local terms energy: -471.557824 where: bonds (distance) C4'-P energy: -75.908 bonds (distance) P-C4' energy: -85.321 flat angles C4'-P-C4' energy: -103.675 flat angles P-C4'-P energy: -66.327 tors. eta vs tors. theta energy: -140.327 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1784.662125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.662125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.062125 (E_RNA) where: Base-Base interactions energy: -1029.643 where: short stacking energy: -419.705 Base-Backbone interact. energy: 3.053 local terms energy: -466.471833 where: bonds (distance) C4'-P energy: -88.516 bonds (distance) P-C4' energy: -75.881 flat angles C4'-P-C4' energy: -100.364 flat angles P-C4'-P energy: -57.235 tors. eta vs tors. theta energy: -144.475 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1696.934359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.934359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.334359 (E_RNA) where: Base-Base interactions energy: -949.954 where: short stacking energy: -406.023 Base-Backbone interact. energy: -1.410 local terms energy: -453.970757 where: bonds (distance) C4'-P energy: -78.905 bonds (distance) P-C4' energy: -84.875 flat angles C4'-P-C4' energy: -95.565 flat angles P-C4'-P energy: -65.377 tors. eta vs tors. theta energy: -129.249 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1653.143928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.143928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.943928 (E_RNA) where: Base-Base interactions energy: -936.251 where: short stacking energy: -404.011 Base-Backbone interact. energy: -2.172 local terms energy: -419.520601 where: bonds (distance) C4'-P energy: -58.582 bonds (distance) P-C4' energy: -84.136 flat angles C4'-P-C4' energy: -90.494 flat angles P-C4'-P energy: -62.296 tors. eta vs tors. theta energy: -124.012 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1569.616043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.616043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.216043 (E_RNA) where: Base-Base interactions energy: -875.265 where: short stacking energy: -358.441 Base-Backbone interact. energy: 0.248 local terms energy: -419.199338 where: bonds (distance) C4'-P energy: -78.691 bonds (distance) P-C4' energy: -74.870 flat angles C4'-P-C4' energy: -89.587 flat angles P-C4'-P energy: -58.076 tors. eta vs tors. theta energy: -117.975 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1422.539246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.539246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.339246 (E_RNA) where: Base-Base interactions energy: -807.881 where: short stacking energy: -330.842 Base-Backbone interact. energy: 0.158 local terms energy: -355.616237 where: bonds (distance) C4'-P energy: -75.286 bonds (distance) P-C4' energy: -62.412 flat angles C4'-P-C4' energy: -83.010 flat angles P-C4'-P energy: -36.474 tors. eta vs tors. theta energy: -98.433 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1370.089684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.089684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.689684 (E_RNA) where: Base-Base interactions energy: -749.746 where: short stacking energy: -311.998 Base-Backbone interact. energy: -0.046 local terms energy: -371.898021 where: bonds (distance) C4'-P energy: -80.010 bonds (distance) P-C4' energy: -74.642 flat angles C4'-P-C4' energy: -72.155 flat angles P-C4'-P energy: -56.482 tors. eta vs tors. theta energy: -88.609 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1241.942788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.942788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.542788 (E_RNA) where: Base-Base interactions energy: -665.304 where: short stacking energy: -237.688 Base-Backbone interact. energy: -2.462 local terms energy: -316.777565 where: bonds (distance) C4'-P energy: -55.565 bonds (distance) P-C4' energy: -68.765 flat angles C4'-P-C4' energy: -84.511 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -75.083 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1914.345890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.345890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.945890 (E_RNA) where: Base-Base interactions energy: -1079.712 where: short stacking energy: -452.330 Base-Backbone interact. energy: -0.823 local terms energy: -513.410975 where: bonds (distance) C4'-P energy: -88.444 bonds (distance) P-C4' energy: -90.857 flat angles C4'-P-C4' energy: -106.099 flat angles P-C4'-P energy: -71.779 tors. eta vs tors. theta energy: -156.232 Dist. restrs. and SS energy: -320.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1879.030610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.030610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.230610 (E_RNA) where: Base-Base interactions energy: -1075.901 where: short stacking energy: -458.330 Base-Backbone interact. energy: -0.907 local terms energy: -503.422741 where: bonds (distance) C4'-P energy: -87.299 bonds (distance) P-C4' energy: -86.721 flat angles C4'-P-C4' energy: -109.003 flat angles P-C4'-P energy: -71.846 tors. eta vs tors. theta energy: -148.554 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1790.675592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.675592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.075592 (E_RNA) where: Base-Base interactions energy: -1079.416 where: short stacking energy: -447.627 Base-Backbone interact. energy: -0.469 local terms energy: -446.190737 where: bonds (distance) C4'-P energy: -79.162 bonds (distance) P-C4' energy: -83.688 flat angles C4'-P-C4' energy: -85.817 flat angles P-C4'-P energy: -66.994 tors. eta vs tors. theta energy: -130.530 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1784.881732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.881732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.481732 (E_RNA) where: Base-Base interactions energy: -1022.549 where: short stacking energy: -438.218 Base-Backbone interact. energy: -0.367 local terms energy: -468.565570 where: bonds (distance) C4'-P energy: -82.120 bonds (distance) P-C4' energy: -70.555 flat angles C4'-P-C4' energy: -94.074 flat angles P-C4'-P energy: -70.552 tors. eta vs tors. theta energy: -151.265 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1703.619379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.619379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.419379 (E_RNA) where: Base-Base interactions energy: -975.484 where: short stacking energy: -403.597 Base-Backbone interact. energy: 5.058 local terms energy: -428.993304 where: bonds (distance) C4'-P energy: -68.678 bonds (distance) P-C4' energy: -73.889 flat angles C4'-P-C4' energy: -95.667 flat angles P-C4'-P energy: -50.835 tors. eta vs tors. theta energy: -139.924 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1676.122082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.122082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.522082 (E_RNA) where: Base-Base interactions energy: -922.718 where: short stacking energy: -387.065 Base-Backbone interact. energy: -1.652 local terms energy: -451.152294 where: bonds (distance) C4'-P energy: -83.399 bonds (distance) P-C4' energy: -87.035 flat angles C4'-P-C4' energy: -87.047 flat angles P-C4'-P energy: -62.431 tors. eta vs tors. theta energy: -131.241 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1518.638712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.638712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.038712 (E_RNA) where: Base-Base interactions energy: -853.657 where: short stacking energy: -339.611 Base-Backbone interact. energy: -2.105 local terms energy: -407.276868 where: bonds (distance) C4'-P energy: -88.526 bonds (distance) P-C4' energy: -80.473 flat angles C4'-P-C4' energy: -79.262 flat angles P-C4'-P energy: -53.316 tors. eta vs tors. theta energy: -105.700 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1459.246981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.246981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.846981 (E_RNA) where: Base-Base interactions energy: -802.329 where: short stacking energy: -300.158 Base-Backbone interact. energy: -1.840 local terms energy: -388.677707 where: bonds (distance) C4'-P energy: -81.078 bonds (distance) P-C4' energy: -74.277 flat angles C4'-P-C4' energy: -85.406 flat angles P-C4'-P energy: -46.262 tors. eta vs tors. theta energy: -101.656 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1369.884557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.884557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.284557 (E_RNA) where: Base-Base interactions energy: -769.318 where: short stacking energy: -284.210 Base-Backbone interact. energy: -0.674 local terms energy: -353.291642 where: bonds (distance) C4'-P energy: -70.002 bonds (distance) P-C4' energy: -70.920 flat angles C4'-P-C4' energy: -75.661 flat angles P-C4'-P energy: -39.123 tors. eta vs tors. theta energy: -97.584 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1223.419833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.419833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.619833 (E_RNA) where: Base-Base interactions energy: -678.542 where: short stacking energy: -260.412 Base-Backbone interact. energy: 5.950 local terms energy: -306.027711 where: bonds (distance) C4'-P energy: -79.113 bonds (distance) P-C4' energy: -73.814 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -39.678 tors. eta vs tors. theta energy: -68.476 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1896.358863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.358863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.558863 (E_RNA) where: Base-Base interactions energy: -1078.692 where: short stacking energy: -447.985 Base-Backbone interact. energy: -1.906 local terms energy: -516.960912 where: bonds (distance) C4'-P energy: -90.808 bonds (distance) P-C4' energy: -86.614 flat angles C4'-P-C4' energy: -106.876 flat angles P-C4'-P energy: -78.577 tors. eta vs tors. theta energy: -154.086 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1877.469468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.469468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.469468 (E_RNA) where: Base-Base interactions energy: -1077.865 where: short stacking energy: -447.290 Base-Backbone interact. energy: -1.395 local terms energy: -510.209603 where: bonds (distance) C4'-P energy: -89.069 bonds (distance) P-C4' energy: -93.498 flat angles C4'-P-C4' energy: -104.228 flat angles P-C4'-P energy: -73.765 tors. eta vs tors. theta energy: -149.649 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1808.307710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.307710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.107710 (E_RNA) where: Base-Base interactions energy: -1042.125 where: short stacking energy: -422.714 Base-Backbone interact. energy: -1.438 local terms energy: -505.545163 where: bonds (distance) C4'-P energy: -97.039 bonds (distance) P-C4' energy: -93.281 flat angles C4'-P-C4' energy: -104.914 flat angles P-C4'-P energy: -67.965 tors. eta vs tors. theta energy: -142.347 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1753.900615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.900615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.900615 (E_RNA) where: Base-Base interactions energy: -996.555 where: short stacking energy: -417.077 Base-Backbone interact. energy: 3.023 local terms energy: -463.368359 where: bonds (distance) C4'-P energy: -80.306 bonds (distance) P-C4' energy: -80.475 flat angles C4'-P-C4' energy: -97.534 flat angles P-C4'-P energy: -66.842 tors. eta vs tors. theta energy: -138.211 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1710.541108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.541108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.941108 (E_RNA) where: Base-Base interactions energy: -961.941 where: short stacking energy: -403.713 Base-Backbone interact. energy: -2.646 local terms energy: -454.353865 where: bonds (distance) C4'-P energy: -86.456 bonds (distance) P-C4' energy: -89.174 flat angles C4'-P-C4' energy: -95.557 flat angles P-C4'-P energy: -55.452 tors. eta vs tors. theta energy: -127.713 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1660.330459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.330459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.530459 (E_RNA) where: Base-Base interactions energy: -959.276 where: short stacking energy: -395.390 Base-Backbone interact. energy: 1.448 local terms energy: -412.702779 where: bonds (distance) C4'-P energy: -79.213 bonds (distance) P-C4' energy: -69.717 flat angles C4'-P-C4' energy: -95.554 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -127.221 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1444.721600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.721600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.521600 (E_RNA) where: Base-Base interactions energy: -809.771 where: short stacking energy: -313.119 Base-Backbone interact. energy: -1.068 local terms energy: -392.682510 where: bonds (distance) C4'-P energy: -74.787 bonds (distance) P-C4' energy: -90.709 flat angles C4'-P-C4' energy: -80.971 flat angles P-C4'-P energy: -55.162 tors. eta vs tors. theta energy: -91.054 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1506.144969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.144969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.544969 (E_RNA) where: Base-Base interactions energy: -862.108 where: short stacking energy: -351.052 Base-Backbone interact. energy: -2.069 local terms energy: -368.368111 where: bonds (distance) C4'-P energy: -71.703 bonds (distance) P-C4' energy: -65.309 flat angles C4'-P-C4' energy: -76.938 flat angles P-C4'-P energy: -50.099 tors. eta vs tors. theta energy: -104.320 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1354.609645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.609645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.209645 (E_RNA) where: Base-Base interactions energy: -756.625 where: short stacking energy: -304.806 Base-Backbone interact. energy: 1.825 local terms energy: -351.409377 where: bonds (distance) C4'-P energy: -70.657 bonds (distance) P-C4' energy: -75.678 flat angles C4'-P-C4' energy: -72.256 flat angles P-C4'-P energy: -37.927 tors. eta vs tors. theta energy: -94.891 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1176.710544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.710544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.910544 (E_RNA) where: Base-Base interactions energy: -605.845 where: short stacking energy: -221.793 Base-Backbone interact. energy: 1.131 local terms energy: -318.196761 where: bonds (distance) C4'-P energy: -66.056 bonds (distance) P-C4' energy: -70.708 flat angles C4'-P-C4' energy: -78.585 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -70.490 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1901.267426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.267426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.867426 (E_RNA) where: Base-Base interactions energy: -1092.019 where: short stacking energy: -456.924 Base-Backbone interact. energy: 0.278 local terms energy: -516.126440 where: bonds (distance) C4'-P energy: -92.289 bonds (distance) P-C4' energy: -89.800 flat angles C4'-P-C4' energy: -101.707 flat angles P-C4'-P energy: -74.626 tors. eta vs tors. theta energy: -157.705 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1882.743742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.743742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.743742 (E_RNA) where: Base-Base interactions energy: -1078.488 where: short stacking energy: -455.819 Base-Backbone interact. energy: -1.440 local terms energy: -496.815314 where: bonds (distance) C4'-P energy: -83.320 bonds (distance) P-C4' energy: -80.934 flat angles C4'-P-C4' energy: -103.325 flat angles P-C4'-P energy: -77.129 tors. eta vs tors. theta energy: -152.107 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1795.134966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.134966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.534966 (E_RNA) where: Base-Base interactions energy: -1061.860 where: short stacking energy: -446.041 Base-Backbone interact. energy: 2.050 local terms energy: -470.724913 where: bonds (distance) C4'-P energy: -78.425 bonds (distance) P-C4' energy: -83.787 flat angles C4'-P-C4' energy: -101.366 flat angles P-C4'-P energy: -66.417 tors. eta vs tors. theta energy: -140.730 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1757.143687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.143687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.543687 (E_RNA) where: Base-Base interactions energy: -985.858 where: short stacking energy: -411.790 Base-Backbone interact. energy: -0.006 local terms energy: -470.679213 where: bonds (distance) C4'-P energy: -85.800 bonds (distance) P-C4' energy: -91.046 flat angles C4'-P-C4' energy: -89.563 flat angles P-C4'-P energy: -59.692 tors. eta vs tors. theta energy: -144.578 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1717.061757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.061757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.861757 (E_RNA) where: Base-Base interactions energy: -986.330 where: short stacking energy: -408.628 Base-Backbone interact. energy: 0.218 local terms energy: -444.749982 where: bonds (distance) C4'-P energy: -91.296 bonds (distance) P-C4' energy: -82.151 flat angles C4'-P-C4' energy: -86.543 flat angles P-C4'-P energy: -51.109 tors. eta vs tors. theta energy: -133.652 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1657.300277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.300277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.900277 (E_RNA) where: Base-Base interactions energy: -935.082 where: short stacking energy: -400.280 Base-Backbone interact. energy: -1.399 local terms energy: -418.419964 where: bonds (distance) C4'-P energy: -62.574 bonds (distance) P-C4' energy: -84.186 flat angles C4'-P-C4' energy: -84.250 flat angles P-C4'-P energy: -62.760 tors. eta vs tors. theta energy: -124.649 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1475.991551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.991551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.791551 (E_RNA) where: Base-Base interactions energy: -834.562 where: short stacking energy: -349.282 Base-Backbone interact. energy: 0.688 local terms energy: -391.918142 where: bonds (distance) C4'-P energy: -72.698 bonds (distance) P-C4' energy: -85.777 flat angles C4'-P-C4' energy: -72.990 flat angles P-C4'-P energy: -57.180 tors. eta vs tors. theta energy: -103.273 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1448.041805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.041805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.041805 (E_RNA) where: Base-Base interactions energy: -817.232 where: short stacking energy: -317.843 Base-Backbone interact. energy: 8.362 local terms energy: -378.171865 where: bonds (distance) C4'-P energy: -78.336 bonds (distance) P-C4' energy: -82.351 flat angles C4'-P-C4' energy: -79.902 flat angles P-C4'-P energy: -45.171 tors. eta vs tors. theta energy: -92.411 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1399.708246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.708246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.308246 (E_RNA) where: Base-Base interactions energy: -793.942 where: short stacking energy: -317.577 Base-Backbone interact. energy: 1.546 local terms energy: -340.912419 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -69.890 flat angles C4'-P-C4' energy: -65.439 flat angles P-C4'-P energy: -49.429 tors. eta vs tors. theta energy: -108.865 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1204.474561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.474561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.474561 (E_RNA) where: Base-Base interactions energy: -645.061 where: short stacking energy: -257.070 Base-Backbone interact. energy: -1.169 local terms energy: -324.245249 where: bonds (distance) C4'-P energy: -64.859 bonds (distance) P-C4' energy: -74.620 flat angles C4'-P-C4' energy: -64.056 flat angles P-C4'-P energy: -52.246 tors. eta vs tors. theta energy: -68.465 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1900.429626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.429626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.829626 (E_RNA) where: Base-Base interactions energy: -1082.794 where: short stacking energy: -474.380 Base-Backbone interact. energy: -0.840 local terms energy: -525.195149 where: bonds (distance) C4'-P energy: -89.211 bonds (distance) P-C4' energy: -103.287 flat angles C4'-P-C4' energy: -106.695 flat angles P-C4'-P energy: -76.171 tors. eta vs tors. theta energy: -149.831 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1858.242026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.242026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.442026 (E_RNA) where: Base-Base interactions energy: -1063.115 where: short stacking energy: -456.388 Base-Backbone interact. energy: -0.836 local terms energy: -495.491326 where: bonds (distance) C4'-P energy: -79.603 bonds (distance) P-C4' energy: -99.926 flat angles C4'-P-C4' energy: -105.240 flat angles P-C4'-P energy: -67.659 tors. eta vs tors. theta energy: -143.063 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1806.845950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.845950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.245950 (E_RNA) where: Base-Base interactions energy: -1058.669 where: short stacking energy: -448.255 Base-Backbone interact. energy: -1.719 local terms energy: -490.858596 where: bonds (distance) C4'-P energy: -79.507 bonds (distance) P-C4' energy: -90.908 flat angles C4'-P-C4' energy: -102.629 flat angles P-C4'-P energy: -74.548 tors. eta vs tors. theta energy: -143.268 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1790.202179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.202179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.402179 (E_RNA) where: Base-Base interactions energy: -1024.290 where: short stacking energy: -419.689 Base-Backbone interact. energy: 1.907 local terms energy: -460.019100 where: bonds (distance) C4'-P energy: -81.307 bonds (distance) P-C4' energy: -81.968 flat angles C4'-P-C4' energy: -91.460 flat angles P-C4'-P energy: -65.084 tors. eta vs tors. theta energy: -140.200 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1717.361910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.361910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.961910 (E_RNA) where: Base-Base interactions energy: -1009.256 where: short stacking energy: -421.925 Base-Backbone interact. energy: 1.245 local terms energy: -433.950630 where: bonds (distance) C4'-P energy: -80.837 bonds (distance) P-C4' energy: -74.250 flat angles C4'-P-C4' energy: -85.824 flat angles P-C4'-P energy: -57.957 tors. eta vs tors. theta energy: -135.082 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1682.964335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.964335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.564335 (E_RNA) where: Base-Base interactions energy: -947.810 where: short stacking energy: -390.328 Base-Backbone interact. energy: 1.800 local terms energy: -452.554033 where: bonds (distance) C4'-P energy: -90.385 bonds (distance) P-C4' energy: -78.418 flat angles C4'-P-C4' energy: -81.649 flat angles P-C4'-P energy: -71.006 tors. eta vs tors. theta energy: -131.097 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1508.026645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.026645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.626645 (E_RNA) where: Base-Base interactions energy: -847.742 where: short stacking energy: -358.826 Base-Backbone interact. energy: 3.121 local terms energy: -388.005129 where: bonds (distance) C4'-P energy: -71.060 bonds (distance) P-C4' energy: -75.919 flat angles C4'-P-C4' energy: -78.547 flat angles P-C4'-P energy: -54.200 tors. eta vs tors. theta energy: -108.279 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1464.577986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.577986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.777986 (E_RNA) where: Base-Base interactions energy: -837.798 where: short stacking energy: -330.042 Base-Backbone interact. energy: -2.666 local terms energy: -343.314397 where: bonds (distance) C4'-P energy: -67.298 bonds (distance) P-C4' energy: -63.302 flat angles C4'-P-C4' energy: -68.490 flat angles P-C4'-P energy: -46.349 tors. eta vs tors. theta energy: -97.876 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1393.953122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.953122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.553122 (E_RNA) where: Base-Base interactions energy: -763.011 where: short stacking energy: -329.307 Base-Backbone interact. energy: -0.477 local terms energy: -364.065829 where: bonds (distance) C4'-P energy: -78.945 bonds (distance) P-C4' energy: -75.878 flat angles C4'-P-C4' energy: -72.287 flat angles P-C4'-P energy: -41.765 tors. eta vs tors. theta energy: -95.191 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1204.698879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.698879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.298879 (E_RNA) where: Base-Base interactions energy: -641.919 where: short stacking energy: -255.002 Base-Backbone interact. energy: 3.329 local terms energy: -335.709281 where: bonds (distance) C4'-P energy: -61.621 bonds (distance) P-C4' energy: -76.083 flat angles C4'-P-C4' energy: -92.237 flat angles P-C4'-P energy: -46.598 tors. eta vs tors. theta energy: -59.169 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1897.463508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.463508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.463508 (E_RNA) where: Base-Base interactions energy: -1088.175 where: short stacking energy: -465.388 Base-Backbone interact. energy: 0.712 local terms energy: -513.000563 where: bonds (distance) C4'-P energy: -96.408 bonds (distance) P-C4' energy: -86.877 flat angles C4'-P-C4' energy: -102.600 flat angles P-C4'-P energy: -74.928 tors. eta vs tors. theta energy: -152.187 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1856.387457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.387457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.787457 (E_RNA) where: Base-Base interactions energy: -1061.762 where: short stacking energy: -447.931 Base-Backbone interact. energy: -0.728 local terms energy: -493.296832 where: bonds (distance) C4'-P energy: -88.894 bonds (distance) P-C4' energy: -91.325 flat angles C4'-P-C4' energy: -97.405 flat angles P-C4'-P energy: -71.115 tors. eta vs tors. theta energy: -144.559 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1804.411999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.411999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.011999 (E_RNA) where: Base-Base interactions energy: -1074.593 where: short stacking energy: -448.454 Base-Backbone interact. energy: -1.225 local terms energy: -471.194441 where: bonds (distance) C4'-P energy: -87.901 bonds (distance) P-C4' energy: -88.273 flat angles C4'-P-C4' energy: -94.964 flat angles P-C4'-P energy: -58.481 tors. eta vs tors. theta energy: -141.577 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1782.686690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.686690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.686690 (E_RNA) where: Base-Base interactions energy: -1012.705 where: short stacking energy: -419.213 Base-Backbone interact. energy: 1.002 local terms energy: -464.983194 where: bonds (distance) C4'-P energy: -88.426 bonds (distance) P-C4' energy: -73.500 flat angles C4'-P-C4' energy: -93.001 flat angles P-C4'-P energy: -67.293 tors. eta vs tors. theta energy: -142.763 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1721.273202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.273202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.873202 (E_RNA) where: Base-Base interactions energy: -998.611 where: short stacking energy: -408.337 Base-Backbone interact. energy: -0.961 local terms energy: -428.301146 where: bonds (distance) C4'-P energy: -68.781 bonds (distance) P-C4' energy: -70.009 flat angles C4'-P-C4' energy: -99.259 flat angles P-C4'-P energy: -55.727 tors. eta vs tors. theta energy: -134.525 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1704.497293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.497293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.497293 (E_RNA) where: Base-Base interactions energy: -964.664 where: short stacking energy: -402.427 Base-Backbone interact. energy: -0.829 local terms energy: -442.004442 where: bonds (distance) C4'-P energy: -65.340 bonds (distance) P-C4' energy: -84.837 flat angles C4'-P-C4' energy: -87.913 flat angles P-C4'-P energy: -61.701 tors. eta vs tors. theta energy: -142.213 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1548.423055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.423055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.823055 (E_RNA) where: Base-Base interactions energy: -908.453 where: short stacking energy: -358.794 Base-Backbone interact. energy: 15.763 local terms energy: -391.132494 where: bonds (distance) C4'-P energy: -72.395 bonds (distance) P-C4' energy: -72.595 flat angles C4'-P-C4' energy: -94.699 flat angles P-C4'-P energy: -45.326 tors. eta vs tors. theta energy: -106.118 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1441.668464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.668464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.868464 (E_RNA) where: Base-Base interactions energy: -805.496 where: short stacking energy: -302.215 Base-Backbone interact. energy: -1.928 local terms energy: -380.444809 where: bonds (distance) C4'-P energy: -68.638 bonds (distance) P-C4' energy: -75.835 flat angles C4'-P-C4' energy: -80.423 flat angles P-C4'-P energy: -55.215 tors. eta vs tors. theta energy: -100.334 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1387.464449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.464449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.864449 (E_RNA) where: Base-Base interactions energy: -771.058 where: short stacking energy: -314.487 Base-Backbone interact. energy: 1.383 local terms energy: -344.189330 where: bonds (distance) C4'-P energy: -57.147 bonds (distance) P-C4' energy: -73.675 flat angles C4'-P-C4' energy: -77.479 flat angles P-C4'-P energy: -41.648 tors. eta vs tors. theta energy: -94.240 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1166.806243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.806243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.006243 (E_RNA) where: Base-Base interactions energy: -611.572 where: short stacking energy: -242.793 Base-Backbone interact. energy: -1.282 local terms energy: -318.152842 where: bonds (distance) C4'-P energy: -76.517 bonds (distance) P-C4' energy: -71.234 flat angles C4'-P-C4' energy: -70.930 flat angles P-C4'-P energy: -39.934 tors. eta vs tors. theta energy: -59.538 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1892.526349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.526349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.126349 (E_RNA) where: Base-Base interactions energy: -1094.504 where: short stacking energy: -467.362 Base-Backbone interact. energy: -1.354 local terms energy: -503.268692 where: bonds (distance) C4'-P energy: -85.231 bonds (distance) P-C4' energy: -91.565 flat angles C4'-P-C4' energy: -96.919 flat angles P-C4'-P energy: -78.289 tors. eta vs tors. theta energy: -151.265 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1887.529289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.529289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.129289 (E_RNA) where: Base-Base interactions energy: -1109.042 where: short stacking energy: -475.498 Base-Backbone interact. energy: 3.797 local terms energy: -497.883683 where: bonds (distance) C4'-P energy: -97.089 bonds (distance) P-C4' energy: -87.318 flat angles C4'-P-C4' energy: -101.600 flat angles P-C4'-P energy: -62.245 tors. eta vs tors. theta energy: -149.632 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1808.457224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.457224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.657224 (E_RNA) where: Base-Base interactions energy: -1011.018 where: short stacking energy: -424.196 Base-Backbone interact. energy: 1.043 local terms energy: -490.682562 where: bonds (distance) C4'-P energy: -86.800 bonds (distance) P-C4' energy: -81.599 flat angles C4'-P-C4' energy: -98.907 flat angles P-C4'-P energy: -76.499 tors. eta vs tors. theta energy: -146.877 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1742.332227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.332227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.132227 (E_RNA) where: Base-Base interactions energy: -1023.608 where: short stacking energy: -405.052 Base-Backbone interact. energy: -0.738 local terms energy: -458.786500 where: bonds (distance) C4'-P energy: -77.197 bonds (distance) P-C4' energy: -85.888 flat angles C4'-P-C4' energy: -89.183 flat angles P-C4'-P energy: -70.422 tors. eta vs tors. theta energy: -136.097 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1686.716931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.716931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.116931 (E_RNA) where: Base-Base interactions energy: -957.269 where: short stacking energy: -393.692 Base-Backbone interact. energy: 2.004 local terms energy: -430.851936 where: bonds (distance) C4'-P energy: -71.675 bonds (distance) P-C4' energy: -86.262 flat angles C4'-P-C4' energy: -98.093 flat angles P-C4'-P energy: -49.778 tors. eta vs tors. theta energy: -125.045 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1678.745655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.745655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.945655 (E_RNA) where: Base-Base interactions energy: -938.789 where: short stacking energy: -398.446 Base-Backbone interact. energy: -1.692 local terms energy: -448.464432 where: bonds (distance) C4'-P energy: -79.377 bonds (distance) P-C4' energy: -86.915 flat angles C4'-P-C4' energy: -84.178 flat angles P-C4'-P energy: -62.342 tors. eta vs tors. theta energy: -135.651 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1504.230148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.230148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.830148 (E_RNA) where: Base-Base interactions energy: -836.914 where: short stacking energy: -350.974 Base-Backbone interact. energy: 0.462 local terms energy: -401.378359 where: bonds (distance) C4'-P energy: -77.281 bonds (distance) P-C4' energy: -71.724 flat angles C4'-P-C4' energy: -86.821 flat angles P-C4'-P energy: -62.346 tors. eta vs tors. theta energy: -103.207 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1460.234470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.234470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.434470 (E_RNA) where: Base-Base interactions energy: -826.621 where: short stacking energy: -339.238 Base-Backbone interact. energy: 0.424 local terms energy: -362.237036 where: bonds (distance) C4'-P energy: -64.800 bonds (distance) P-C4' energy: -80.555 flat angles C4'-P-C4' energy: -68.071 flat angles P-C4'-P energy: -48.511 tors. eta vs tors. theta energy: -100.300 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1429.992127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.992127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.792127 (E_RNA) where: Base-Base interactions energy: -782.708 where: short stacking energy: -319.611 Base-Backbone interact. energy: 5.771 local terms energy: -393.854979 where: bonds (distance) C4'-P energy: -72.651 bonds (distance) P-C4' energy: -88.476 flat angles C4'-P-C4' energy: -86.672 flat angles P-C4'-P energy: -47.172 tors. eta vs tors. theta energy: -98.884 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1229.321813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.321813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.721813 (E_RNA) where: Base-Base interactions energy: -684.633 where: short stacking energy: -260.435 Base-Backbone interact. energy: 5.213 local terms energy: -330.302151 where: bonds (distance) C4'-P energy: -65.207 bonds (distance) P-C4' energy: -77.645 flat angles C4'-P-C4' energy: -77.797 flat angles P-C4'-P energy: -40.226 tors. eta vs tors. theta energy: -69.426 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1913.111330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.111330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.511330 (E_RNA) where: Base-Base interactions energy: -1096.181 where: short stacking energy: -472.542 Base-Backbone interact. energy: -0.196 local terms energy: -507.134833 where: bonds (distance) C4'-P energy: -92.413 bonds (distance) P-C4' energy: -83.261 flat angles C4'-P-C4' energy: -103.306 flat angles P-C4'-P energy: -75.204 tors. eta vs tors. theta energy: -152.951 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1845.881563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.881563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.881563 (E_RNA) where: Base-Base interactions energy: -1084.091 where: short stacking energy: -463.777 Base-Backbone interact. energy: 1.741 local terms energy: -475.531533 where: bonds (distance) C4'-P energy: -84.465 bonds (distance) P-C4' energy: -88.712 flat angles C4'-P-C4' energy: -98.631 flat angles P-C4'-P energy: -54.259 tors. eta vs tors. theta energy: -149.464 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1813.088338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.088338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.288338 (E_RNA) where: Base-Base interactions energy: -1027.442 where: short stacking energy: -411.844 Base-Backbone interact. energy: -0.742 local terms energy: -486.104708 where: bonds (distance) C4'-P energy: -75.095 bonds (distance) P-C4' energy: -91.795 flat angles C4'-P-C4' energy: -99.087 flat angles P-C4'-P energy: -73.372 tors. eta vs tors. theta energy: -146.756 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1759.300597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.300597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.900597 (E_RNA) where: Base-Base interactions energy: -1018.307 where: short stacking energy: -423.962 Base-Backbone interact. energy: -0.640 local terms energy: -464.954045 where: bonds (distance) C4'-P energy: -79.581 bonds (distance) P-C4' energy: -77.673 flat angles C4'-P-C4' energy: -102.083 flat angles P-C4'-P energy: -73.432 tors. eta vs tors. theta energy: -132.185 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1721.437371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.437371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.837371 (E_RNA) where: Base-Base interactions energy: -987.190 where: short stacking energy: -414.075 Base-Backbone interact. energy: -1.183 local terms energy: -441.464508 where: bonds (distance) C4'-P energy: -80.680 bonds (distance) P-C4' energy: -85.759 flat angles C4'-P-C4' energy: -90.943 flat angles P-C4'-P energy: -57.483 tors. eta vs tors. theta energy: -126.600 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1628.059098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.059098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.459098 (E_RNA) where: Base-Base interactions energy: -922.483 where: short stacking energy: -343.393 Base-Backbone interact. energy: 0.131 local terms energy: -432.106706 where: bonds (distance) C4'-P energy: -87.162 bonds (distance) P-C4' energy: -80.454 flat angles C4'-P-C4' energy: -91.929 flat angles P-C4'-P energy: -56.350 tors. eta vs tors. theta energy: -116.212 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1553.859592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.859592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.859592 (E_RNA) where: Base-Base interactions energy: -843.496 where: short stacking energy: -337.392 Base-Backbone interact. energy: 2.762 local terms energy: -416.125540 where: bonds (distance) C4'-P energy: -68.120 bonds (distance) P-C4' energy: -83.332 flat angles C4'-P-C4' energy: -79.016 flat angles P-C4'-P energy: -70.275 tors. eta vs tors. theta energy: -115.383 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1447.910589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.910589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.510589 (E_RNA) where: Base-Base interactions energy: -809.401 where: short stacking energy: -320.516 Base-Backbone interact. energy: -0.918 local terms energy: -371.191290 where: bonds (distance) C4'-P energy: -72.218 bonds (distance) P-C4' energy: -64.814 flat angles C4'-P-C4' energy: -83.559 flat angles P-C4'-P energy: -58.862 tors. eta vs tors. theta energy: -91.738 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1436.567795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.567795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.367795 (E_RNA) where: Base-Base interactions energy: -790.881 where: short stacking energy: -343.040 Base-Backbone interact. energy: -1.017 local terms energy: -367.470298 where: bonds (distance) C4'-P energy: -65.938 bonds (distance) P-C4' energy: -67.624 flat angles C4'-P-C4' energy: -70.699 flat angles P-C4'-P energy: -50.638 tors. eta vs tors. theta energy: -112.572 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1199.637774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.637774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.837774 (E_RNA) where: Base-Base interactions energy: -665.379 where: short stacking energy: -241.301 Base-Backbone interact. energy: 0.461 local terms energy: -289.919308 where: bonds (distance) C4'-P energy: -64.711 bonds (distance) P-C4' energy: -68.948 flat angles C4'-P-C4' energy: -62.228 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -61.121 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1910.545058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.545058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.145058 (E_RNA) where: Base-Base interactions energy: -1119.093 where: short stacking energy: -467.692 Base-Backbone interact. energy: 2.625 local terms energy: -509.676953 where: bonds (distance) C4'-P energy: -84.092 bonds (distance) P-C4' energy: -97.659 flat angles C4'-P-C4' energy: -110.990 flat angles P-C4'-P energy: -70.377 tors. eta vs tors. theta energy: -146.558 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1875.148845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.148845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.148845 (E_RNA) where: Base-Base interactions energy: -1072.855 where: short stacking energy: -464.658 Base-Backbone interact. energy: 1.365 local terms energy: -506.658742 where: bonds (distance) C4'-P energy: -95.697 bonds (distance) P-C4' energy: -93.292 flat angles C4'-P-C4' energy: -98.836 flat angles P-C4'-P energy: -61.519 tors. eta vs tors. theta energy: -157.314 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1826.840736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.840736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.840736 (E_RNA) where: Base-Base interactions energy: -1044.881 where: short stacking energy: -448.489 Base-Backbone interact. energy: -0.463 local terms energy: -475.496742 where: bonds (distance) C4'-P energy: -81.349 bonds (distance) P-C4' energy: -85.489 flat angles C4'-P-C4' energy: -96.248 flat angles P-C4'-P energy: -68.167 tors. eta vs tors. theta energy: -144.244 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1752.323404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.323404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.723404 (E_RNA) where: Base-Base interactions energy: -1040.045 where: short stacking energy: -440.251 Base-Backbone interact. energy: 1.463 local terms energy: -449.141601 where: bonds (distance) C4'-P energy: -75.241 bonds (distance) P-C4' energy: -73.147 flat angles C4'-P-C4' energy: -99.268 flat angles P-C4'-P energy: -58.079 tors. eta vs tors. theta energy: -143.406 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1744.565049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.565049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.765049 (E_RNA) where: Base-Base interactions energy: -973.187 where: short stacking energy: -391.371 Base-Backbone interact. energy: 3.936 local terms energy: -467.514061 where: bonds (distance) C4'-P energy: -82.827 bonds (distance) P-C4' energy: -80.281 flat angles C4'-P-C4' energy: -102.092 flat angles P-C4'-P energy: -62.429 tors. eta vs tors. theta energy: -139.886 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1660.815128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.815128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.615128 (E_RNA) where: Base-Base interactions energy: -955.858 where: short stacking energy: -403.175 Base-Backbone interact. energy: -1.293 local terms energy: -426.464166 where: bonds (distance) C4'-P energy: -84.146 bonds (distance) P-C4' energy: -76.806 flat angles C4'-P-C4' energy: -82.324 flat angles P-C4'-P energy: -50.165 tors. eta vs tors. theta energy: -133.023 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1537.182059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.182059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.182059 (E_RNA) where: Base-Base interactions energy: -865.202 where: short stacking energy: -344.845 Base-Backbone interact. energy: 0.043 local terms energy: -393.022571 where: bonds (distance) C4'-P energy: -65.781 bonds (distance) P-C4' energy: -73.646 flat angles C4'-P-C4' energy: -87.706 flat angles P-C4'-P energy: -51.760 tors. eta vs tors. theta energy: -114.129 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1380.551053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.551053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.351053 (E_RNA) where: Base-Base interactions energy: -779.715 where: short stacking energy: -288.733 Base-Backbone interact. energy: -0.063 local terms energy: -341.572796 where: bonds (distance) C4'-P energy: -59.400 bonds (distance) P-C4' energy: -75.493 flat angles C4'-P-C4' energy: -80.601 flat angles P-C4'-P energy: -48.741 tors. eta vs tors. theta energy: -77.338 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1469.379104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.379104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.979104 (E_RNA) where: Base-Base interactions energy: -804.316 where: short stacking energy: -333.018 Base-Backbone interact. energy: -0.732 local terms energy: -397.931458 where: bonds (distance) C4'-P energy: -71.410 bonds (distance) P-C4' energy: -79.288 flat angles C4'-P-C4' energy: -81.525 flat angles P-C4'-P energy: -61.071 tors. eta vs tors. theta energy: -104.637 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1265.288347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.288347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.888347 (E_RNA) where: Base-Base interactions energy: -706.926 where: short stacking energy: -290.005 Base-Backbone interact. energy: -1.482 local terms energy: -308.480380 where: bonds (distance) C4'-P energy: -54.588 bonds (distance) P-C4' energy: -65.787 flat angles C4'-P-C4' energy: -79.106 flat angles P-C4'-P energy: -35.634 tors. eta vs tors. theta energy: -73.366 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1906.330189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.330189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.730189 (E_RNA) where: Base-Base interactions energy: -1100.123 where: short stacking energy: -470.143 Base-Backbone interact. energy: -1.822 local terms energy: -512.784609 where: bonds (distance) C4'-P energy: -85.657 bonds (distance) P-C4' energy: -100.137 flat angles C4'-P-C4' energy: -105.317 flat angles P-C4'-P energy: -74.631 tors. eta vs tors. theta energy: -147.043 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1843.658296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.658296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.658296 (E_RNA) where: Base-Base interactions energy: -1061.383 where: short stacking energy: -444.082 Base-Backbone interact. energy: 0.278 local terms energy: -485.553433 where: bonds (distance) C4'-P energy: -83.487 bonds (distance) P-C4' energy: -88.691 flat angles C4'-P-C4' energy: -93.310 flat angles P-C4'-P energy: -75.430 tors. eta vs tors. theta energy: -144.636 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1834.482304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.482304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.882304 (E_RNA) where: Base-Base interactions energy: -1063.907 where: short stacking energy: -460.219 Base-Backbone interact. energy: -0.067 local terms energy: -478.908145 where: bonds (distance) C4'-P energy: -88.202 bonds (distance) P-C4' energy: -78.098 flat angles C4'-P-C4' energy: -95.924 flat angles P-C4'-P energy: -68.128 tors. eta vs tors. theta energy: -148.557 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1727.151514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.151514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.751514 (E_RNA) where: Base-Base interactions energy: -1021.968 where: short stacking energy: -401.205 Base-Backbone interact. energy: -0.879 local terms energy: -455.903824 where: bonds (distance) C4'-P energy: -93.103 bonds (distance) P-C4' energy: -81.652 flat angles C4'-P-C4' energy: -91.364 flat angles P-C4'-P energy: -55.286 tors. eta vs tors. theta energy: -134.499 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1731.653429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.653429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.053429 (E_RNA) where: Base-Base interactions energy: -979.695 where: short stacking energy: -422.803 Base-Backbone interact. energy: 0.163 local terms energy: -451.521822 where: bonds (distance) C4'-P energy: -83.801 bonds (distance) P-C4' energy: -77.584 flat angles C4'-P-C4' energy: -87.168 flat angles P-C4'-P energy: -68.152 tors. eta vs tors. theta energy: -134.817 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1677.961761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.961761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.161761 (E_RNA) where: Base-Base interactions energy: -938.169 where: short stacking energy: -398.009 Base-Backbone interact. energy: 0.525 local terms energy: -450.518361 where: bonds (distance) C4'-P energy: -83.276 bonds (distance) P-C4' energy: -81.037 flat angles C4'-P-C4' energy: -82.674 flat angles P-C4'-P energy: -64.541 tors. eta vs tors. theta energy: -138.990 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1534.896679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.896679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.496679 (E_RNA) where: Base-Base interactions energy: -873.881 where: short stacking energy: -361.722 Base-Backbone interact. energy: 3.518 local terms energy: -407.133728 where: bonds (distance) C4'-P energy: -73.963 bonds (distance) P-C4' energy: -75.980 flat angles C4'-P-C4' energy: -83.874 flat angles P-C4'-P energy: -57.074 tors. eta vs tors. theta energy: -116.242 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1518.709340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.709340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.509340 (E_RNA) where: Base-Base interactions energy: -850.065 where: short stacking energy: -355.034 Base-Backbone interact. energy: -1.377 local terms energy: -390.066495 where: bonds (distance) C4'-P energy: -75.031 bonds (distance) P-C4' energy: -72.727 flat angles C4'-P-C4' energy: -92.659 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -114.654 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1336.662324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.662324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.262324 (E_RNA) where: Base-Base interactions energy: -731.890 where: short stacking energy: -277.775 Base-Backbone interact. energy: -3.043 local terms energy: -344.329557 where: bonds (distance) C4'-P energy: -71.770 bonds (distance) P-C4' energy: -73.404 flat angles C4'-P-C4' energy: -64.487 flat angles P-C4'-P energy: -47.670 tors. eta vs tors. theta energy: -86.999 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1241.257104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.257104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.057104 (E_RNA) where: Base-Base interactions energy: -669.863 where: short stacking energy: -265.086 Base-Backbone interact. energy: 0.516 local terms energy: -303.710040 where: bonds (distance) C4'-P energy: -66.837 bonds (distance) P-C4' energy: -82.210 flat angles C4'-P-C4' energy: -53.917 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: -66.952 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1895.578385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.578385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.578385 (E_RNA) where: Base-Base interactions energy: -1105.428 where: short stacking energy: -458.918 Base-Backbone interact. energy: 0.425 local terms energy: -502.575275 where: bonds (distance) C4'-P energy: -89.792 bonds (distance) P-C4' energy: -87.176 flat angles C4'-P-C4' energy: -104.459 flat angles P-C4'-P energy: -65.977 tors. eta vs tors. theta energy: -155.171 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1844.767342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.767342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.567342 (E_RNA) where: Base-Base interactions energy: -1060.980 where: short stacking energy: -449.826 Base-Backbone interact. energy: -1.662 local terms energy: -477.925500 where: bonds (distance) C4'-P energy: -78.197 bonds (distance) P-C4' energy: -81.620 flat angles C4'-P-C4' energy: -96.570 flat angles P-C4'-P energy: -66.846 tors. eta vs tors. theta energy: -154.691 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1834.922940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.922940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.722940 (E_RNA) where: Base-Base interactions energy: -1065.611 where: short stacking energy: -450.166 Base-Backbone interact. energy: 1.056 local terms energy: -475.168028 where: bonds (distance) C4'-P energy: -80.886 bonds (distance) P-C4' energy: -80.420 flat angles C4'-P-C4' energy: -98.168 flat angles P-C4'-P energy: -65.941 tors. eta vs tors. theta energy: -149.753 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1757.993928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.993928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.793928 (E_RNA) where: Base-Base interactions energy: -1029.739 where: short stacking energy: -436.493 Base-Backbone interact. energy: 1.056 local terms energy: -461.110879 where: bonds (distance) C4'-P energy: -67.442 bonds (distance) P-C4' energy: -86.248 flat angles C4'-P-C4' energy: -107.485 flat angles P-C4'-P energy: -60.663 tors. eta vs tors. theta energy: -139.272 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1723.247942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.247942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.047942 (E_RNA) where: Base-Base interactions energy: -960.464 where: short stacking energy: -408.163 Base-Backbone interact. energy: -1.070 local terms energy: -466.513412 where: bonds (distance) C4'-P energy: -72.224 bonds (distance) P-C4' energy: -82.245 flat angles C4'-P-C4' energy: -103.581 flat angles P-C4'-P energy: -65.721 tors. eta vs tors. theta energy: -142.743 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1668.393009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.393009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.793009 (E_RNA) where: Base-Base interactions energy: -949.185 where: short stacking energy: -383.011 Base-Backbone interact. energy: -0.005 local terms energy: -445.602741 where: bonds (distance) C4'-P energy: -77.990 bonds (distance) P-C4' energy: -89.064 flat angles C4'-P-C4' energy: -94.406 flat angles P-C4'-P energy: -58.188 tors. eta vs tors. theta energy: -125.955 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1555.506532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.506532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.706532 (E_RNA) where: Base-Base interactions energy: -893.287 where: short stacking energy: -362.235 Base-Backbone interact. energy: -0.803 local terms energy: -389.616976 where: bonds (distance) C4'-P energy: -69.561 bonds (distance) P-C4' energy: -66.182 flat angles C4'-P-C4' energy: -85.403 flat angles P-C4'-P energy: -55.506 tors. eta vs tors. theta energy: -112.965 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1493.910479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.910479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.310479 (E_RNA) where: Base-Base interactions energy: -820.936 where: short stacking energy: -344.160 Base-Backbone interact. energy: -1.184 local terms energy: -389.190737 where: bonds (distance) C4'-P energy: -70.783 bonds (distance) P-C4' energy: -66.219 flat angles C4'-P-C4' energy: -85.860 flat angles P-C4'-P energy: -49.766 tors. eta vs tors. theta energy: -116.562 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1313.908428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.908428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.908428 (E_RNA) where: Base-Base interactions energy: -734.788 where: short stacking energy: -273.123 Base-Backbone interact. energy: -1.710 local terms energy: -325.410199 where: bonds (distance) C4'-P energy: -58.169 bonds (distance) P-C4' energy: -69.528 flat angles C4'-P-C4' energy: -79.874 flat angles P-C4'-P energy: -41.769 tors. eta vs tors. theta energy: -76.070 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1218.001930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.001930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.201930 (E_RNA) where: Base-Base interactions energy: -654.573 where: short stacking energy: -267.807 Base-Backbone interact. energy: 1.076 local terms energy: -310.704867 where: bonds (distance) C4'-P energy: -54.920 bonds (distance) P-C4' energy: -59.504 flat angles C4'-P-C4' energy: -73.325 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -88.459 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1927.296874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.296874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.496874 (E_RNA) where: Base-Base interactions energy: -1137.190 where: short stacking energy: -489.192 Base-Backbone interact. energy: 0.473 local terms energy: -500.780645 where: bonds (distance) C4'-P energy: -74.507 bonds (distance) P-C4' energy: -87.743 flat angles C4'-P-C4' energy: -98.886 flat angles P-C4'-P energy: -76.616 tors. eta vs tors. theta energy: -163.027 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1849.972241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.972241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.372241 (E_RNA) where: Base-Base interactions energy: -1057.463 where: short stacking energy: -457.235 Base-Backbone interact. energy: -3.076 local terms energy: -488.832999 where: bonds (distance) C4'-P energy: -84.848 bonds (distance) P-C4' energy: -74.504 flat angles C4'-P-C4' energy: -103.479 flat angles P-C4'-P energy: -72.834 tors. eta vs tors. theta energy: -153.167 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1824.375079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.375079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.975079 (E_RNA) where: Base-Base interactions energy: -1058.150 where: short stacking energy: -442.539 Base-Backbone interact. energy: -1.261 local terms energy: -489.563733 where: bonds (distance) C4'-P energy: -85.077 bonds (distance) P-C4' energy: -89.996 flat angles C4'-P-C4' energy: -103.082 flat angles P-C4'-P energy: -60.939 tors. eta vs tors. theta energy: -150.469 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1788.554106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.554106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.554106 (E_RNA) where: Base-Base interactions energy: -1038.589 where: short stacking energy: -433.529 Base-Backbone interact. energy: -1.327 local terms energy: -478.637845 where: bonds (distance) C4'-P energy: -89.471 bonds (distance) P-C4' energy: -79.918 flat angles C4'-P-C4' energy: -97.442 flat angles P-C4'-P energy: -68.437 tors. eta vs tors. theta energy: -143.370 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1731.137173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.137173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.537173 (E_RNA) where: Base-Base interactions energy: -996.379 where: short stacking energy: -418.214 Base-Backbone interact. energy: -2.509 local terms energy: -449.649336 where: bonds (distance) C4'-P energy: -71.357 bonds (distance) P-C4' energy: -83.191 flat angles C4'-P-C4' energy: -92.280 flat angles P-C4'-P energy: -60.288 tors. eta vs tors. theta energy: -142.533 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1717.599957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.599957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.999957 (E_RNA) where: Base-Base interactions energy: -970.192 where: short stacking energy: -408.632 Base-Backbone interact. energy: 3.426 local terms energy: -468.234526 where: bonds (distance) C4'-P energy: -78.879 bonds (distance) P-C4' energy: -82.697 flat angles C4'-P-C4' energy: -92.392 flat angles P-C4'-P energy: -78.689 tors. eta vs tors. theta energy: -135.576 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1539.868921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.868921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.868921 (E_RNA) where: Base-Base interactions energy: -870.380 where: short stacking energy: -358.705 Base-Backbone interact. energy: -1.021 local terms energy: -407.468380 where: bonds (distance) C4'-P energy: -59.223 bonds (distance) P-C4' energy: -86.809 flat angles C4'-P-C4' energy: -88.990 flat angles P-C4'-P energy: -63.642 tors. eta vs tors. theta energy: -108.804 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1529.351758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.351758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.551758 (E_RNA) where: Base-Base interactions energy: -842.556 where: short stacking energy: -343.891 Base-Backbone interact. energy: 0.897 local terms energy: -406.892556 where: bonds (distance) C4'-P energy: -76.760 bonds (distance) P-C4' energy: -84.108 flat angles C4'-P-C4' energy: -79.130 flat angles P-C4'-P energy: -51.268 tors. eta vs tors. theta energy: -115.626 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1406.692886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.692886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.692886 (E_RNA) where: Base-Base interactions energy: -779.001 where: short stacking energy: -313.545 Base-Backbone interact. energy: 1.721 local terms energy: -377.412590 where: bonds (distance) C4'-P energy: -82.289 bonds (distance) P-C4' energy: -79.869 flat angles C4'-P-C4' energy: -71.985 flat angles P-C4'-P energy: -57.303 tors. eta vs tors. theta energy: -85.966 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1244.776311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.776311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.176311 (E_RNA) where: Base-Base interactions energy: -689.461 where: short stacking energy: -256.180 Base-Backbone interact. energy: 0.652 local terms energy: -318.367801 where: bonds (distance) C4'-P energy: -56.837 bonds (distance) P-C4' energy: -77.628 flat angles C4'-P-C4' energy: -71.166 flat angles P-C4'-P energy: -43.232 tors. eta vs tors. theta energy: -69.504 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1897.714253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.714253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.314253 (E_RNA) where: Base-Base interactions energy: -1111.357 where: short stacking energy: -471.408 Base-Backbone interact. energy: -1.359 local terms energy: -491.598030 where: bonds (distance) C4'-P energy: -78.018 bonds (distance) P-C4' energy: -85.767 flat angles C4'-P-C4' energy: -104.250 flat angles P-C4'-P energy: -71.026 tors. eta vs tors. theta energy: -152.536 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1848.206412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.206412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.206412 (E_RNA) where: Base-Base interactions energy: -1053.004 where: short stacking energy: -447.789 Base-Backbone interact. energy: -2.659 local terms energy: -486.543298 where: bonds (distance) C4'-P energy: -85.306 bonds (distance) P-C4' energy: -84.285 flat angles C4'-P-C4' energy: -105.619 flat angles P-C4'-P energy: -66.835 tors. eta vs tors. theta energy: -144.498 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1825.648199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.648199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.448199 (E_RNA) where: Base-Base interactions energy: -1065.326 where: short stacking energy: -454.601 Base-Backbone interact. energy: 0.986 local terms energy: -466.108410 where: bonds (distance) C4'-P energy: -85.887 bonds (distance) P-C4' energy: -79.006 flat angles C4'-P-C4' energy: -89.913 flat angles P-C4'-P energy: -60.494 tors. eta vs tors. theta energy: -150.809 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1769.250459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.250459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.250459 (E_RNA) where: Base-Base interactions energy: -1052.800 where: short stacking energy: -440.000 Base-Backbone interact. energy: -0.688 local terms energy: -454.762680 where: bonds (distance) C4'-P energy: -72.706 bonds (distance) P-C4' energy: -72.394 flat angles C4'-P-C4' energy: -105.675 flat angles P-C4'-P energy: -69.970 tors. eta vs tors. theta energy: -134.017 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1714.876667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.876667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.076667 (E_RNA) where: Base-Base interactions energy: -975.891 where: short stacking energy: -410.454 Base-Backbone interact. energy: -0.992 local terms energy: -448.193880 where: bonds (distance) C4'-P energy: -77.358 bonds (distance) P-C4' energy: -78.744 flat angles C4'-P-C4' energy: -95.565 flat angles P-C4'-P energy: -65.085 tors. eta vs tors. theta energy: -131.443 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1667.882479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.882479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.682479 (E_RNA) where: Base-Base interactions energy: -917.972 where: short stacking energy: -404.013 Base-Backbone interact. energy: -0.495 local terms energy: -445.215633 where: bonds (distance) C4'-P energy: -83.946 bonds (distance) P-C4' energy: -80.496 flat angles C4'-P-C4' energy: -94.563 flat angles P-C4'-P energy: -53.095 tors. eta vs tors. theta energy: -133.116 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1543.018594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.018594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.018594 (E_RNA) where: Base-Base interactions energy: -911.989 where: short stacking energy: -371.426 Base-Backbone interact. energy: 0.855 local terms energy: -370.884410 where: bonds (distance) C4'-P energy: -61.174 bonds (distance) P-C4' energy: -73.035 flat angles C4'-P-C4' energy: -74.235 flat angles P-C4'-P energy: -55.316 tors. eta vs tors. theta energy: -107.125 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1530.693337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.693337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.293337 (E_RNA) where: Base-Base interactions energy: -854.621 where: short stacking energy: -343.206 Base-Backbone interact. energy: -0.400 local terms energy: -400.272052 where: bonds (distance) C4'-P energy: -77.441 bonds (distance) P-C4' energy: -79.129 flat angles C4'-P-C4' energy: -89.028 flat angles P-C4'-P energy: -46.160 tors. eta vs tors. theta energy: -108.515 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1391.531991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.531991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.731991 (E_RNA) where: Base-Base interactions energy: -779.333 where: short stacking energy: -302.010 Base-Backbone interact. energy: -3.428 local terms energy: -336.970414 where: bonds (distance) C4'-P energy: -53.086 bonds (distance) P-C4' energy: -68.465 flat angles C4'-P-C4' energy: -74.099 flat angles P-C4'-P energy: -46.123 tors. eta vs tors. theta energy: -95.197 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1252.183447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.183447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.783447 (E_RNA) where: Base-Base interactions energy: -685.372 where: short stacking energy: -265.271 Base-Backbone interact. energy: 8.995 local terms energy: -363.406269 where: bonds (distance) C4'-P energy: -73.188 bonds (distance) P-C4' energy: -91.147 flat angles C4'-P-C4' energy: -63.972 flat angles P-C4'-P energy: -51.286 tors. eta vs tors. theta energy: -83.814 Dist. restrs. and SS energy: -212.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1911.801999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.801999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.201999 (E_RNA) where: Base-Base interactions energy: -1124.279 where: short stacking energy: -482.142 Base-Backbone interact. energy: -1.672 local terms energy: -494.251206 where: bonds (distance) C4'-P energy: -83.561 bonds (distance) P-C4' energy: -86.877 flat angles C4'-P-C4' energy: -98.393 flat angles P-C4'-P energy: -71.334 tors. eta vs tors. theta energy: -154.087 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1850.260095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.260095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.460095 (E_RNA) where: Base-Base interactions energy: -1041.867 where: short stacking energy: -453.908 Base-Backbone interact. energy: -0.908 local terms energy: -499.685607 where: bonds (distance) C4'-P energy: -80.418 bonds (distance) P-C4' energy: -93.907 flat angles C4'-P-C4' energy: -104.750 flat angles P-C4'-P energy: -63.600 tors. eta vs tors. theta energy: -157.011 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1830.305876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.305876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.305876 (E_RNA) where: Base-Base interactions energy: -1067.938 where: short stacking energy: -452.371 Base-Backbone interact. energy: -2.064 local terms energy: -472.304094 where: bonds (distance) C4'-P energy: -75.166 bonds (distance) P-C4' energy: -78.523 flat angles C4'-P-C4' energy: -96.282 flat angles P-C4'-P energy: -75.927 tors. eta vs tors. theta energy: -146.407 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1774.911112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.911112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.911112 (E_RNA) where: Base-Base interactions energy: -1060.572 where: short stacking energy: -439.448 Base-Backbone interact. energy: 7.010 local terms energy: -460.349040 where: bonds (distance) C4'-P energy: -80.495 bonds (distance) P-C4' energy: -74.748 flat angles C4'-P-C4' energy: -93.825 flat angles P-C4'-P energy: -72.674 tors. eta vs tors. theta energy: -138.608 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1739.830872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.830872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.430872 (E_RNA) where: Base-Base interactions energy: -998.043 where: short stacking energy: -400.325 Base-Backbone interact. energy: 0.926 local terms energy: -458.314072 where: bonds (distance) C4'-P energy: -79.255 bonds (distance) P-C4' energy: -83.771 flat angles C4'-P-C4' energy: -97.180 flat angles P-C4'-P energy: -53.571 tors. eta vs tors. theta energy: -144.537 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1684.569887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.569887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.169887 (E_RNA) where: Base-Base interactions energy: -972.934 where: short stacking energy: -396.252 Base-Backbone interact. energy: 0.173 local terms energy: -445.409115 where: bonds (distance) C4'-P energy: -81.139 bonds (distance) P-C4' energy: -61.157 flat angles C4'-P-C4' energy: -99.559 flat angles P-C4'-P energy: -61.155 tors. eta vs tors. theta energy: -142.399 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1537.167200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.167200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.967200 (E_RNA) where: Base-Base interactions energy: -893.517 where: short stacking energy: -356.052 Base-Backbone interact. energy: -2.735 local terms energy: -381.715352 where: bonds (distance) C4'-P energy: -64.050 bonds (distance) P-C4' energy: -69.068 flat angles C4'-P-C4' energy: -80.201 flat angles P-C4'-P energy: -52.139 tors. eta vs tors. theta energy: -116.258 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1530.445692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.445692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.045692 (E_RNA) where: Base-Base interactions energy: -834.814 where: short stacking energy: -350.559 Base-Backbone interact. energy: 2.301 local terms energy: -413.532254 where: bonds (distance) C4'-P energy: -78.492 bonds (distance) P-C4' energy: -82.232 flat angles C4'-P-C4' energy: -75.409 flat angles P-C4'-P energy: -61.321 tors. eta vs tors. theta energy: -116.079 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1351.654826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.654826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.454826 (E_RNA) where: Base-Base interactions energy: -744.853 where: short stacking energy: -308.904 Base-Backbone interact. energy: -1.043 local terms energy: -346.558874 where: bonds (distance) C4'-P energy: -64.200 bonds (distance) P-C4' energy: -68.340 flat angles C4'-P-C4' energy: -73.202 flat angles P-C4'-P energy: -49.534 tors. eta vs tors. theta energy: -91.282 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1268.676366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.676366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.276366 (E_RNA) where: Base-Base interactions energy: -700.790 where: short stacking energy: -262.686 Base-Backbone interact. energy: -0.531 local terms energy: -318.955820 where: bonds (distance) C4'-P energy: -64.923 bonds (distance) P-C4' energy: -74.571 flat angles C4'-P-C4' energy: -72.748 flat angles P-C4'-P energy: -39.434 tors. eta vs tors. theta energy: -67.280 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1919.497703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.497703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.497703 (E_RNA) where: Base-Base interactions energy: -1111.797 where: short stacking energy: -479.941 Base-Backbone interact. energy: -1.662 local terms energy: -518.039171 where: bonds (distance) C4'-P energy: -88.220 bonds (distance) P-C4' energy: -84.136 flat angles C4'-P-C4' energy: -112.951 flat angles P-C4'-P energy: -83.359 tors. eta vs tors. theta energy: -149.374 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1867.777208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.777208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.177208 (E_RNA) where: Base-Base interactions energy: -1053.912 where: short stacking energy: -440.350 Base-Backbone interact. energy: -1.093 local terms energy: -503.171880 where: bonds (distance) C4'-P energy: -94.389 bonds (distance) P-C4' energy: -78.117 flat angles C4'-P-C4' energy: -101.122 flat angles P-C4'-P energy: -70.926 tors. eta vs tors. theta energy: -158.618 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1813.928683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.928683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.328683 (E_RNA) where: Base-Base interactions energy: -1059.773 where: short stacking energy: -449.517 Base-Backbone interact. energy: -2.479 local terms energy: -469.077024 where: bonds (distance) C4'-P energy: -72.200 bonds (distance) P-C4' energy: -82.507 flat angles C4'-P-C4' energy: -102.705 flat angles P-C4'-P energy: -68.890 tors. eta vs tors. theta energy: -142.775 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1748.199587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.199587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.599587 (E_RNA) where: Base-Base interactions energy: -1029.290 where: short stacking energy: -440.854 Base-Backbone interact. energy: -1.089 local terms energy: -462.220900 where: bonds (distance) C4'-P energy: -81.812 bonds (distance) P-C4' energy: -83.294 flat angles C4'-P-C4' energy: -94.875 flat angles P-C4'-P energy: -63.396 tors. eta vs tors. theta energy: -138.845 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1746.602924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.602924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.802924 (E_RNA) where: Base-Base interactions energy: -1021.422 where: short stacking energy: -430.335 Base-Backbone interact. energy: -0.248 local terms energy: -444.132978 where: bonds (distance) C4'-P energy: -75.722 bonds (distance) P-C4' energy: -72.652 flat angles C4'-P-C4' energy: -90.656 flat angles P-C4'-P energy: -55.656 tors. eta vs tors. theta energy: -149.448 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1671.175231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.175231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.575231 (E_RNA) where: Base-Base interactions energy: -953.835 where: short stacking energy: -410.392 Base-Backbone interact. energy: -2.243 local terms energy: -423.497621 where: bonds (distance) C4'-P energy: -69.425 bonds (distance) P-C4' energy: -89.566 flat angles C4'-P-C4' energy: -91.551 flat angles P-C4'-P energy: -42.217 tors. eta vs tors. theta energy: -130.739 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1569.222098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.222098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.422098 (E_RNA) where: Base-Base interactions energy: -885.116 where: short stacking energy: -363.129 Base-Backbone interact. energy: 3.265 local terms energy: -406.571566 where: bonds (distance) C4'-P energy: -79.403 bonds (distance) P-C4' energy: -74.512 flat angles C4'-P-C4' energy: -96.887 flat angles P-C4'-P energy: -45.297 tors. eta vs tors. theta energy: -110.473 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1473.290104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.290104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.090104 (E_RNA) where: Base-Base interactions energy: -813.210 where: short stacking energy: -319.814 Base-Backbone interact. energy: -0.912 local terms energy: -390.968730 where: bonds (distance) C4'-P energy: -72.163 bonds (distance) P-C4' energy: -82.676 flat angles C4'-P-C4' energy: -86.563 flat angles P-C4'-P energy: -51.785 tors. eta vs tors. theta energy: -97.781 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1332.669214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.669214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.069214 (E_RNA) where: Base-Base interactions energy: -728.449 where: short stacking energy: -281.409 Base-Backbone interact. energy: -2.047 local terms energy: -346.573446 where: bonds (distance) C4'-P energy: -54.668 bonds (distance) P-C4' energy: -74.428 flat angles C4'-P-C4' energy: -75.670 flat angles P-C4'-P energy: -63.175 tors. eta vs tors. theta energy: -78.633 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1217.387963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.387963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.187963 (E_RNA) where: Base-Base interactions energy: -679.720 where: short stacking energy: -247.455 Base-Backbone interact. energy: 0.450 local terms energy: -305.917900 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -69.946 flat angles C4'-P-C4' energy: -71.609 flat angles P-C4'-P energy: -57.375 tors. eta vs tors. theta energy: -64.487 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1897.619383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.619383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.819383 (E_RNA) where: Base-Base interactions energy: -1094.569 where: short stacking energy: -461.504 Base-Backbone interact. energy: -2.478 local terms energy: -501.772022 where: bonds (distance) C4'-P energy: -80.169 bonds (distance) P-C4' energy: -91.166 flat angles C4'-P-C4' energy: -102.178 flat angles P-C4'-P energy: -72.874 tors. eta vs tors. theta energy: -155.385 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1854.088542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.088542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.888542 (E_RNA) where: Base-Base interactions energy: -1045.830 where: short stacking energy: -454.475 Base-Backbone interact. energy: -0.963 local terms energy: -494.094654 where: bonds (distance) C4'-P energy: -94.566 bonds (distance) P-C4' energy: -83.367 flat angles C4'-P-C4' energy: -95.800 flat angles P-C4'-P energy: -71.366 tors. eta vs tors. theta energy: -148.995 Dist. restrs. and SS energy: -313.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1823.373999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.373999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.173999 (E_RNA) where: Base-Base interactions energy: -1048.172 where: short stacking energy: -448.804 Base-Backbone interact. energy: -1.691 local terms energy: -487.310475 where: bonds (distance) C4'-P energy: -91.606 bonds (distance) P-C4' energy: -73.605 flat angles C4'-P-C4' energy: -108.895 flat angles P-C4'-P energy: -66.556 tors. eta vs tors. theta energy: -146.648 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1812.157144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.157144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.757144 (E_RNA) where: Base-Base interactions energy: -1023.155 where: short stacking energy: -437.967 Base-Backbone interact. energy: -0.683 local terms energy: -476.918759 where: bonds (distance) C4'-P energy: -75.144 bonds (distance) P-C4' energy: -84.128 flat angles C4'-P-C4' energy: -94.397 flat angles P-C4'-P energy: -71.091 tors. eta vs tors. theta energy: -152.159 Dist. restrs. and SS energy: -311.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1725.187662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.187662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.587662 (E_RNA) where: Base-Base interactions energy: -1004.804 where: short stacking energy: -426.036 Base-Backbone interact. energy: -0.220 local terms energy: -464.564201 where: bonds (distance) C4'-P energy: -73.136 bonds (distance) P-C4' energy: -91.277 flat angles C4'-P-C4' energy: -93.191 flat angles P-C4'-P energy: -68.340 tors. eta vs tors. theta energy: -138.620 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1668.930571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.930571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.530571 (E_RNA) where: Base-Base interactions energy: -939.023 where: short stacking energy: -399.822 Base-Backbone interact. energy: 6.845 local terms energy: -452.352957 where: bonds (distance) C4'-P energy: -83.475 bonds (distance) P-C4' energy: -79.309 flat angles C4'-P-C4' energy: -92.589 flat angles P-C4'-P energy: -67.400 tors. eta vs tors. theta energy: -129.581 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1523.531135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.531135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.731135 (E_RNA) where: Base-Base interactions energy: -844.749 where: short stacking energy: -339.281 Base-Backbone interact. energy: 0.198 local terms energy: -389.179585 where: bonds (distance) C4'-P energy: -66.923 bonds (distance) P-C4' energy: -68.367 flat angles C4'-P-C4' energy: -93.675 flat angles P-C4'-P energy: -50.729 tors. eta vs tors. theta energy: -109.486 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1437.844104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.844104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.044104 (E_RNA) where: Base-Base interactions energy: -777.491 where: short stacking energy: -294.936 Base-Backbone interact. energy: -0.264 local terms energy: -397.288574 where: bonds (distance) C4'-P energy: -82.835 bonds (distance) P-C4' energy: -89.612 flat angles C4'-P-C4' energy: -75.306 flat angles P-C4'-P energy: -56.953 tors. eta vs tors. theta energy: -92.583 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1377.845045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.845045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.045045 (E_RNA) where: Base-Base interactions energy: -775.265 where: short stacking energy: -291.522 Base-Backbone interact. energy: 1.802 local terms energy: -341.581621 where: bonds (distance) C4'-P energy: -69.792 bonds (distance) P-C4' energy: -74.820 flat angles C4'-P-C4' energy: -70.488 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -90.720 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1195.646549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.646549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.046549 (E_RNA) where: Base-Base interactions energy: -663.044 where: short stacking energy: -229.938 Base-Backbone interact. energy: -0.974 local terms energy: -312.027993 where: bonds (distance) C4'-P energy: -58.651 bonds (distance) P-C4' energy: -75.863 flat angles C4'-P-C4' energy: -76.356 flat angles P-C4'-P energy: -37.189 tors. eta vs tors. theta energy: -63.969 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1925.490350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.490350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.690350 (E_RNA) where: Base-Base interactions energy: -1128.553 where: short stacking energy: -493.456 Base-Backbone interact. energy: -0.792 local terms energy: -497.345809 where: bonds (distance) C4'-P energy: -86.714 bonds (distance) P-C4' energy: -83.062 flat angles C4'-P-C4' energy: -107.375 flat angles P-C4'-P energy: -66.976 tors. eta vs tors. theta energy: -153.219 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1864.030328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.030328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.230328 (E_RNA) where: Base-Base interactions energy: -1086.655 where: short stacking energy: -450.549 Base-Backbone interact. energy: 0.578 local terms energy: -479.153600 where: bonds (distance) C4'-P energy: -83.730 bonds (distance) P-C4' energy: -85.181 flat angles C4'-P-C4' energy: -108.396 flat angles P-C4'-P energy: -52.170 tors. eta vs tors. theta energy: -149.677 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1849.989690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.989690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.989690 (E_RNA) where: Base-Base interactions energy: -1069.283 where: short stacking energy: -455.533 Base-Backbone interact. energy: -1.781 local terms energy: -481.924785 where: bonds (distance) C4'-P energy: -93.944 bonds (distance) P-C4' energy: -75.056 flat angles C4'-P-C4' energy: -101.430 flat angles P-C4'-P energy: -62.278 tors. eta vs tors. theta energy: -149.216 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1741.537747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.537747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.337747 (E_RNA) where: Base-Base interactions energy: -985.877 where: short stacking energy: -410.095 Base-Backbone interact. energy: 2.389 local terms energy: -471.849815 where: bonds (distance) C4'-P energy: -80.906 bonds (distance) P-C4' energy: -85.895 flat angles C4'-P-C4' energy: -96.077 flat angles P-C4'-P energy: -68.071 tors. eta vs tors. theta energy: -140.902 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1714.556363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.556363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.156363 (E_RNA) where: Base-Base interactions energy: -1042.380 where: short stacking energy: -410.481 Base-Backbone interact. energy: -1.135 local terms energy: -440.642099 where: bonds (distance) C4'-P energy: -67.907 bonds (distance) P-C4' energy: -70.258 flat angles C4'-P-C4' energy: -96.236 flat angles P-C4'-P energy: -71.994 tors. eta vs tors. theta energy: -134.248 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1683.027112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.027112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.827112 (E_RNA) where: Base-Base interactions energy: -953.928 where: short stacking energy: -399.627 Base-Backbone interact. energy: 1.666 local terms energy: -435.564458 where: bonds (distance) C4'-P energy: -75.484 bonds (distance) P-C4' energy: -83.515 flat angles C4'-P-C4' energy: -91.894 flat angles P-C4'-P energy: -45.259 tors. eta vs tors. theta energy: -139.413 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1538.026648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.026648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.026648 (E_RNA) where: Base-Base interactions energy: -890.012 where: short stacking energy: -358.120 Base-Backbone interact. energy: -0.571 local terms energy: -386.442911 where: bonds (distance) C4'-P energy: -58.818 bonds (distance) P-C4' energy: -70.232 flat angles C4'-P-C4' energy: -84.315 flat angles P-C4'-P energy: -59.192 tors. eta vs tors. theta energy: -113.887 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1451.034296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.034296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.634296 (E_RNA) where: Base-Base interactions energy: -796.442 where: short stacking energy: -330.678 Base-Backbone interact. energy: -0.617 local terms energy: -387.575371 where: bonds (distance) C4'-P energy: -82.825 bonds (distance) P-C4' energy: -73.806 flat angles C4'-P-C4' energy: -82.769 flat angles P-C4'-P energy: -48.492 tors. eta vs tors. theta energy: -99.685 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1395.156135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.156135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.356135 (E_RNA) where: Base-Base interactions energy: -792.430 where: short stacking energy: -308.670 Base-Backbone interact. energy: 0.510 local terms energy: -349.436337 where: bonds (distance) C4'-P energy: -50.169 bonds (distance) P-C4' energy: -67.985 flat angles C4'-P-C4' energy: -85.281 flat angles P-C4'-P energy: -56.416 tors. eta vs tors. theta energy: -89.585 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1235.576515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.576515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.776515 (E_RNA) where: Base-Base interactions energy: -671.354 where: short stacking energy: -274.214 Base-Backbone interact. energy: 2.315 local terms energy: -330.737624 where: bonds (distance) C4'-P energy: -68.765 bonds (distance) P-C4' energy: -79.413 flat angles C4'-P-C4' energy: -75.440 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -71.945 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1906.806823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.806823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.206823 (E_RNA) where: Base-Base interactions energy: -1106.112 where: short stacking energy: -475.908 Base-Backbone interact. energy: -0.377 local terms energy: -508.717943 where: bonds (distance) C4'-P energy: -83.014 bonds (distance) P-C4' energy: -87.670 flat angles C4'-P-C4' energy: -105.677 flat angles P-C4'-P energy: -74.862 tors. eta vs tors. theta energy: -157.494 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1853.739633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.739633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.739633 (E_RNA) where: Base-Base interactions energy: -1084.637 where: short stacking energy: -466.504 Base-Backbone interact. energy: -2.763 local terms energy: -487.339800 where: bonds (distance) C4'-P energy: -73.421 bonds (distance) P-C4' energy: -94.176 flat angles C4'-P-C4' energy: -100.040 flat angles P-C4'-P energy: -65.373 tors. eta vs tors. theta energy: -154.329 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1837.337006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.337006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.137006 (E_RNA) where: Base-Base interactions energy: -1066.295 where: short stacking energy: -441.868 Base-Backbone interact. energy: 0.766 local terms energy: -476.608345 where: bonds (distance) C4'-P energy: -82.995 bonds (distance) P-C4' energy: -96.425 flat angles C4'-P-C4' energy: -92.898 flat angles P-C4'-P energy: -59.908 tors. eta vs tors. theta energy: -144.383 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1781.944079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.944079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.144079 (E_RNA) where: Base-Base interactions energy: -1063.666 where: short stacking energy: -438.011 Base-Backbone interact. energy: -1.627 local terms energy: -453.851007 where: bonds (distance) C4'-P energy: -75.734 bonds (distance) P-C4' energy: -85.207 flat angles C4'-P-C4' energy: -89.378 flat angles P-C4'-P energy: -64.226 tors. eta vs tors. theta energy: -139.306 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1741.215470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.215470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.015470 (E_RNA) where: Base-Base interactions energy: -1033.522 where: short stacking energy: -426.620 Base-Backbone interact. energy: -0.559 local terms energy: -456.933966 where: bonds (distance) C4'-P energy: -84.517 bonds (distance) P-C4' energy: -64.583 flat angles C4'-P-C4' energy: -102.901 flat angles P-C4'-P energy: -64.773 tors. eta vs tors. theta energy: -140.161 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1694.272321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.272321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.072321 (E_RNA) where: Base-Base interactions energy: -978.562 where: short stacking energy: -394.006 Base-Backbone interact. energy: 3.670 local terms energy: -424.179515 where: bonds (distance) C4'-P energy: -65.832 bonds (distance) P-C4' energy: -72.653 flat angles C4'-P-C4' energy: -99.838 flat angles P-C4'-P energy: -60.985 tors. eta vs tors. theta energy: -124.872 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1545.278356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.278356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.478356 (E_RNA) where: Base-Base interactions energy: -885.314 where: short stacking energy: -369.628 Base-Backbone interact. energy: -1.832 local terms energy: -386.332672 where: bonds (distance) C4'-P energy: -65.586 bonds (distance) P-C4' energy: -77.849 flat angles C4'-P-C4' energy: -85.554 flat angles P-C4'-P energy: -49.626 tors. eta vs tors. theta energy: -107.718 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1425.381060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.381060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.381060 (E_RNA) where: Base-Base interactions energy: -772.618 where: short stacking energy: -326.302 Base-Backbone interact. energy: 1.209 local terms energy: -374.971760 where: bonds (distance) C4'-P energy: -69.792 bonds (distance) P-C4' energy: -72.856 flat angles C4'-P-C4' energy: -79.526 flat angles P-C4'-P energy: -49.784 tors. eta vs tors. theta energy: -103.014 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1369.843279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.843279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.843279 (E_RNA) where: Base-Base interactions energy: -758.788 where: short stacking energy: -299.441 Base-Backbone interact. energy: 0.224 local terms energy: -368.279330 where: bonds (distance) C4'-P energy: -80.540 bonds (distance) P-C4' energy: -62.615 flat angles C4'-P-C4' energy: -78.119 flat angles P-C4'-P energy: -60.102 tors. eta vs tors. theta energy: -86.904 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1202.491313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.491313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.491313 (E_RNA) where: Base-Base interactions energy: -657.950 where: short stacking energy: -239.746 Base-Backbone interact. energy: 1.143 local terms energy: -302.684477 where: bonds (distance) C4'-P energy: -59.987 bonds (distance) P-C4' energy: -58.115 flat angles C4'-P-C4' energy: -70.878 flat angles P-C4'-P energy: -46.796 tors. eta vs tors. theta energy: -66.909 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1914.322322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.322322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.922322 (E_RNA) where: Base-Base interactions energy: -1108.510 where: short stacking energy: -476.756 Base-Backbone interact. energy: 0.172 local terms energy: -512.584630 where: bonds (distance) C4'-P energy: -87.014 bonds (distance) P-C4' energy: -89.936 flat angles C4'-P-C4' energy: -108.438 flat angles P-C4'-P energy: -78.611 tors. eta vs tors. theta energy: -148.586 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1891.208392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.208392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.808392 (E_RNA) where: Base-Base interactions energy: -1095.896 where: short stacking energy: -459.805 Base-Backbone interact. energy: -2.803 local terms energy: -490.109277 where: bonds (distance) C4'-P energy: -90.818 bonds (distance) P-C4' energy: -83.109 flat angles C4'-P-C4' energy: -99.594 flat angles P-C4'-P energy: -66.686 tors. eta vs tors. theta energy: -149.902 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1806.837350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.837350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.237350 (E_RNA) where: Base-Base interactions energy: -1068.475 where: short stacking energy: -452.240 Base-Backbone interact. energy: 0.752 local terms energy: -456.514214 where: bonds (distance) C4'-P energy: -80.632 bonds (distance) P-C4' energy: -78.393 flat angles C4'-P-C4' energy: -92.322 flat angles P-C4'-P energy: -62.115 tors. eta vs tors. theta energy: -143.052 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1739.241066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.241066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.841066 (E_RNA) where: Base-Base interactions energy: -1032.273 where: short stacking energy: -429.815 Base-Backbone interact. energy: 1.136 local terms energy: -441.703756 where: bonds (distance) C4'-P energy: -70.868 bonds (distance) P-C4' energy: -86.081 flat angles C4'-P-C4' energy: -93.568 flat angles P-C4'-P energy: -56.589 tors. eta vs tors. theta energy: -134.598 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1744.875436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.875436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.675436 (E_RNA) where: Base-Base interactions energy: -1012.129 where: short stacking energy: -417.011 Base-Backbone interact. energy: -1.279 local terms energy: -454.267855 where: bonds (distance) C4'-P energy: -76.846 bonds (distance) P-C4' energy: -82.781 flat angles C4'-P-C4' energy: -98.090 flat angles P-C4'-P energy: -50.147 tors. eta vs tors. theta energy: -146.403 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1641.696137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.696137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.296137 (E_RNA) where: Base-Base interactions energy: -934.935 where: short stacking energy: -386.545 Base-Backbone interact. energy: 1.122 local terms energy: -414.483752 where: bonds (distance) C4'-P energy: -52.183 bonds (distance) P-C4' energy: -76.877 flat angles C4'-P-C4' energy: -86.511 flat angles P-C4'-P energy: -65.246 tors. eta vs tors. theta energy: -133.667 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1541.571797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.571797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.771797 (E_RNA) where: Base-Base interactions energy: -894.242 where: short stacking energy: -359.926 Base-Backbone interact. energy: 1.221 local terms energy: -367.750034 where: bonds (distance) C4'-P energy: -62.402 bonds (distance) P-C4' energy: -55.672 flat angles C4'-P-C4' energy: -87.995 flat angles P-C4'-P energy: -47.296 tors. eta vs tors. theta energy: -114.385 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1447.287116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.287116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.087116 (E_RNA) where: Base-Base interactions energy: -769.195 where: short stacking energy: -306.902 Base-Backbone interact. energy: -1.170 local terms energy: -399.722089 where: bonds (distance) C4'-P energy: -70.539 bonds (distance) P-C4' energy: -93.054 flat angles C4'-P-C4' energy: -70.967 flat angles P-C4'-P energy: -55.640 tors. eta vs tors. theta energy: -109.521 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1372.447979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.447979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.447979 (E_RNA) where: Base-Base interactions energy: -787.348 where: short stacking energy: -297.830 Base-Backbone interact. energy: -2.694 local terms energy: -321.406323 where: bonds (distance) C4'-P energy: -66.472 bonds (distance) P-C4' energy: -76.682 flat angles C4'-P-C4' energy: -63.787 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -80.098 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1225.897502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.897502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.697502 (E_RNA) where: Base-Base interactions energy: -657.557 where: short stacking energy: -251.907 Base-Backbone interact. energy: 3.948 local terms energy: -313.087941 where: bonds (distance) C4'-P energy: -54.618 bonds (distance) P-C4' energy: -71.867 flat angles C4'-P-C4' energy: -72.969 flat angles P-C4'-P energy: -44.174 tors. eta vs tors. theta energy: -69.460 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1916.887947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.887947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.687947 (E_RNA) where: Base-Base interactions energy: -1119.260 where: short stacking energy: -479.825 Base-Backbone interact. energy: -2.684 local terms energy: -508.743898 where: bonds (distance) C4'-P energy: -86.424 bonds (distance) P-C4' energy: -89.249 flat angles C4'-P-C4' energy: -106.931 flat angles P-C4'-P energy: -72.620 tors. eta vs tors. theta energy: -153.519 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1871.928219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.928219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.728219 (E_RNA) where: Base-Base interactions energy: -1086.083 where: short stacking energy: -465.787 Base-Backbone interact. energy: 1.250 local terms energy: -491.895442 where: bonds (distance) C4'-P energy: -77.415 bonds (distance) P-C4' energy: -81.619 flat angles C4'-P-C4' energy: -111.545 flat angles P-C4'-P energy: -70.379 tors. eta vs tors. theta energy: -150.938 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1823.690232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.690232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.490232 (E_RNA) where: Base-Base interactions energy: -1034.506 where: short stacking energy: -436.883 Base-Backbone interact. energy: -0.223 local terms energy: -484.761953 where: bonds (distance) C4'-P energy: -86.517 bonds (distance) P-C4' energy: -80.629 flat angles C4'-P-C4' energy: -105.969 flat angles P-C4'-P energy: -63.343 tors. eta vs tors. theta energy: -148.304 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1786.860909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.860909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.060909 (E_RNA) where: Base-Base interactions energy: -1014.890 where: short stacking energy: -416.291 Base-Backbone interact. energy: -0.153 local terms energy: -464.018093 where: bonds (distance) C4'-P energy: -89.742 bonds (distance) P-C4' energy: -67.872 flat angles C4'-P-C4' energy: -91.112 flat angles P-C4'-P energy: -72.178 tors. eta vs tors. theta energy: -143.114 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1719.262105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.262105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.662105 (E_RNA) where: Base-Base interactions energy: -983.748 where: short stacking energy: -413.721 Base-Backbone interact. energy: -0.124 local terms energy: -461.789877 where: bonds (distance) C4'-P energy: -89.894 bonds (distance) P-C4' energy: -76.760 flat angles C4'-P-C4' energy: -89.673 flat angles P-C4'-P energy: -64.301 tors. eta vs tors. theta energy: -141.162 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1648.608053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.608053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.208053 (E_RNA) where: Base-Base interactions energy: -934.032 where: short stacking energy: -379.473 Base-Backbone interact. energy: -0.140 local terms energy: -421.035739 where: bonds (distance) C4'-P energy: -78.395 bonds (distance) P-C4' energy: -79.305 flat angles C4'-P-C4' energy: -82.910 flat angles P-C4'-P energy: -54.942 tors. eta vs tors. theta energy: -125.483 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1545.445730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.445730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.445730 (E_RNA) where: Base-Base interactions energy: -879.632 where: short stacking energy: -366.057 Base-Backbone interact. energy: 1.842 local terms energy: -388.655421 where: bonds (distance) C4'-P energy: -70.057 bonds (distance) P-C4' energy: -62.018 flat angles C4'-P-C4' energy: -96.433 flat angles P-C4'-P energy: -45.538 tors. eta vs tors. theta energy: -114.610 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1467.481777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.481777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.681777 (E_RNA) where: Base-Base interactions energy: -813.668 where: short stacking energy: -352.915 Base-Backbone interact. energy: 1.138 local terms energy: -392.151687 where: bonds (distance) C4'-P energy: -70.882 bonds (distance) P-C4' energy: -71.657 flat angles C4'-P-C4' energy: -89.849 flat angles P-C4'-P energy: -53.566 tors. eta vs tors. theta energy: -106.197 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1272.299243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.299243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.099243 (E_RNA) where: Base-Base interactions energy: -707.604 where: short stacking energy: -276.257 Base-Backbone interact. energy: 0.167 local terms energy: -332.662798 where: bonds (distance) C4'-P energy: -77.009 bonds (distance) P-C4' energy: -66.209 flat angles C4'-P-C4' energy: -68.324 flat angles P-C4'-P energy: -48.755 tors. eta vs tors. theta energy: -72.364 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1197.107942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.107942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.307942 (E_RNA) where: Base-Base interactions energy: -661.850 where: short stacking energy: -255.989 Base-Backbone interact. energy: 13.318 local terms energy: -312.775795 where: bonds (distance) C4'-P energy: -51.501 bonds (distance) P-C4' energy: -80.033 flat angles C4'-P-C4' energy: -72.481 flat angles P-C4'-P energy: -46.183 tors. eta vs tors. theta energy: -62.579 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1905.848170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.848170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.648170 (E_RNA) where: Base-Base interactions energy: -1098.821 where: short stacking energy: -459.379 Base-Backbone interact. energy: 0.807 local terms energy: -503.634025 where: bonds (distance) C4'-P energy: -89.775 bonds (distance) P-C4' energy: -86.987 flat angles C4'-P-C4' energy: -105.445 flat angles P-C4'-P energy: -65.863 tors. eta vs tors. theta energy: -155.564 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1878.731396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.731396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.731396 (E_RNA) where: Base-Base interactions energy: -1105.780 where: short stacking energy: -466.028 Base-Backbone interact. energy: -1.187 local terms energy: -492.764118 where: bonds (distance) C4'-P energy: -94.927 bonds (distance) P-C4' energy: -84.765 flat angles C4'-P-C4' energy: -97.802 flat angles P-C4'-P energy: -61.116 tors. eta vs tors. theta energy: -154.154 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1849.579276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.579276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.179276 (E_RNA) where: Base-Base interactions energy: -1046.185 where: short stacking energy: -457.888 Base-Backbone interact. energy: 0.479 local terms energy: -501.472806 where: bonds (distance) C4'-P energy: -93.398 bonds (distance) P-C4' energy: -86.067 flat angles C4'-P-C4' energy: -99.500 flat angles P-C4'-P energy: -74.606 tors. eta vs tors. theta energy: -147.902 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1808.230643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.230643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.030643 (E_RNA) where: Base-Base interactions energy: -1041.282 where: short stacking energy: -450.338 Base-Backbone interact. energy: -0.684 local terms energy: -480.065546 where: bonds (distance) C4'-P energy: -78.487 bonds (distance) P-C4' energy: -94.707 flat angles C4'-P-C4' energy: -100.695 flat angles P-C4'-P energy: -56.468 tors. eta vs tors. theta energy: -149.708 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1705.034304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.034304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.834304 (E_RNA) where: Base-Base interactions energy: -995.329 where: short stacking energy: -409.534 Base-Backbone interact. energy: -0.203 local terms energy: -441.301932 where: bonds (distance) C4'-P energy: -75.133 bonds (distance) P-C4' energy: -83.291 flat angles C4'-P-C4' energy: -86.294 flat angles P-C4'-P energy: -60.904 tors. eta vs tors. theta energy: -135.680 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1657.812652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.812652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.012652 (E_RNA) where: Base-Base interactions energy: -934.838 where: short stacking energy: -382.206 Base-Backbone interact. energy: 0.084 local terms energy: -424.258983 where: bonds (distance) C4'-P energy: -78.187 bonds (distance) P-C4' energy: -69.513 flat angles C4'-P-C4' energy: -87.431 flat angles P-C4'-P energy: -60.496 tors. eta vs tors. theta energy: -128.631 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1532.132437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.132437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.932437 (E_RNA) where: Base-Base interactions energy: -859.311 where: short stacking energy: -344.825 Base-Backbone interact. energy: 1.755 local terms energy: -406.376334 where: bonds (distance) C4'-P energy: -84.424 bonds (distance) P-C4' energy: -58.103 flat angles C4'-P-C4' energy: -87.406 flat angles P-C4'-P energy: -57.650 tors. eta vs tors. theta energy: -118.793 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1476.033789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.033789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.233789 (E_RNA) where: Base-Base interactions energy: -826.459 where: short stacking energy: -345.484 Base-Backbone interact. energy: 5.945 local terms energy: -365.719653 where: bonds (distance) C4'-P energy: -55.870 bonds (distance) P-C4' energy: -65.234 flat angles C4'-P-C4' energy: -87.340 flat angles P-C4'-P energy: -39.544 tors. eta vs tors. theta energy: -117.733 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1236.562939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.562939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.762939 (E_RNA) where: Base-Base interactions energy: -681.081 where: short stacking energy: -241.307 Base-Backbone interact. energy: -2.346 local terms energy: -326.336427 where: bonds (distance) C4'-P energy: -69.846 bonds (distance) P-C4' energy: -72.353 flat angles C4'-P-C4' energy: -75.874 flat angles P-C4'-P energy: -46.501 tors. eta vs tors. theta energy: -61.763 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1299.694612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.694612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.694612 (E_RNA) where: Base-Base interactions energy: -713.171 where: short stacking energy: -269.239 Base-Backbone interact. energy: -3.156 local terms energy: -349.368209 where: bonds (distance) C4'-P energy: -74.992 bonds (distance) P-C4' energy: -68.793 flat angles C4'-P-C4' energy: -77.167 flat angles P-C4'-P energy: -47.628 tors. eta vs tors. theta energy: -80.789 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1915.726311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.726311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.326311 (E_RNA) where: Base-Base interactions energy: -1117.128 where: short stacking energy: -471.338 Base-Backbone interact. energy: 0.179 local terms energy: -496.377170 where: bonds (distance) C4'-P energy: -97.265 bonds (distance) P-C4' energy: -87.751 flat angles C4'-P-C4' energy: -93.305 flat angles P-C4'-P energy: -61.738 tors. eta vs tors. theta energy: -156.318 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1857.843916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.843916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.443916 (E_RNA) where: Base-Base interactions energy: -1073.915 where: short stacking energy: -442.832 Base-Backbone interact. energy: -0.729 local terms energy: -489.799473 where: bonds (distance) C4'-P energy: -86.443 bonds (distance) P-C4' energy: -87.067 flat angles C4'-P-C4' energy: -97.670 flat angles P-C4'-P energy: -68.905 tors. eta vs tors. theta energy: -149.715 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1838.492880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.492880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.292880 (E_RNA) where: Base-Base interactions energy: -1081.984 where: short stacking energy: -450.462 Base-Backbone interact. energy: 8.917 local terms energy: -470.225737 where: bonds (distance) C4'-P energy: -81.304 bonds (distance) P-C4' energy: -87.525 flat angles C4'-P-C4' energy: -95.128 flat angles P-C4'-P energy: -56.025 tors. eta vs tors. theta energy: -150.245 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1802.889142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.889142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.089142 (E_RNA) where: Base-Base interactions energy: -1027.922 where: short stacking energy: -446.669 Base-Backbone interact. energy: 1.883 local terms energy: -478.050361 where: bonds (distance) C4'-P energy: -84.960 bonds (distance) P-C4' energy: -74.035 flat angles C4'-P-C4' energy: -94.051 flat angles P-C4'-P energy: -75.085 tors. eta vs tors. theta energy: -149.919 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1715.041415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.041415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.841415 (E_RNA) where: Base-Base interactions energy: -1020.804 where: short stacking energy: -428.522 Base-Backbone interact. energy: 0.107 local terms energy: -426.144997 where: bonds (distance) C4'-P energy: -77.235 bonds (distance) P-C4' energy: -66.932 flat angles C4'-P-C4' energy: -87.659 flat angles P-C4'-P energy: -54.444 tors. eta vs tors. theta energy: -139.875 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1624.672142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.672142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.072142 (E_RNA) where: Base-Base interactions energy: -911.296 where: short stacking energy: -375.552 Base-Backbone interact. energy: -1.225 local terms energy: -420.550850 where: bonds (distance) C4'-P energy: -78.176 bonds (distance) P-C4' energy: -77.197 flat angles C4'-P-C4' energy: -98.982 flat angles P-C4'-P energy: -56.729 tors. eta vs tors. theta energy: -109.467 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1514.911114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.911114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.511114 (E_RNA) where: Base-Base interactions energy: -832.027 where: short stacking energy: -332.100 Base-Backbone interact. energy: 4.419 local terms energy: -420.902846 where: bonds (distance) C4'-P energy: -86.503 bonds (distance) P-C4' energy: -76.070 flat angles C4'-P-C4' energy: -95.544 flat angles P-C4'-P energy: -58.084 tors. eta vs tors. theta energy: -104.702 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1473.376851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.376851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.176851 (E_RNA) where: Base-Base interactions energy: -800.040 where: short stacking energy: -344.287 Base-Backbone interact. energy: -0.328 local terms energy: -395.808485 where: bonds (distance) C4'-P energy: -72.025 bonds (distance) P-C4' energy: -66.111 flat angles C4'-P-C4' energy: -92.197 flat angles P-C4'-P energy: -55.870 tors. eta vs tors. theta energy: -109.605 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1319.005717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.005717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.805717 (E_RNA) where: Base-Base interactions energy: -716.755 where: short stacking energy: -282.165 Base-Backbone interact. energy: -1.459 local terms energy: -332.592002 where: bonds (distance) C4'-P energy: -78.534 bonds (distance) P-C4' energy: -73.159 flat angles C4'-P-C4' energy: -67.039 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -83.113 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1299.824005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.824005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.224005 (E_RNA) where: Base-Base interactions energy: -705.584 where: short stacking energy: -268.206 Base-Backbone interact. energy: -3.659 local terms energy: -334.981590 where: bonds (distance) C4'-P energy: -74.237 bonds (distance) P-C4' energy: -65.699 flat angles C4'-P-C4' energy: -71.391 flat angles P-C4'-P energy: -56.834 tors. eta vs tors. theta energy: -66.820 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1916.545786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.545786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.345786 (E_RNA) where: Base-Base interactions energy: -1100.526 where: short stacking energy: -471.883 Base-Backbone interact. energy: -0.567 local terms energy: -520.253101 where: bonds (distance) C4'-P energy: -97.911 bonds (distance) P-C4' energy: -94.834 flat angles C4'-P-C4' energy: -105.621 flat angles P-C4'-P energy: -65.788 tors. eta vs tors. theta energy: -156.099 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1867.274450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.274450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.674450 (E_RNA) where: Base-Base interactions energy: -1083.185 where: short stacking energy: -449.851 Base-Backbone interact. energy: -0.254 local terms energy: -501.235063 where: bonds (distance) C4'-P energy: -90.371 bonds (distance) P-C4' energy: -90.057 flat angles C4'-P-C4' energy: -106.469 flat angles P-C4'-P energy: -65.649 tors. eta vs tors. theta energy: -148.689 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1819.883438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.883438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.683438 (E_RNA) where: Base-Base interactions energy: -1056.088 where: short stacking energy: -455.175 Base-Backbone interact. energy: 1.052 local terms energy: -469.647260 where: bonds (distance) C4'-P energy: -71.143 bonds (distance) P-C4' energy: -84.202 flat angles C4'-P-C4' energy: -103.484 flat angles P-C4'-P energy: -57.942 tors. eta vs tors. theta energy: -152.876 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1812.993792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.993792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.993792 (E_RNA) where: Base-Base interactions energy: -1031.423 where: short stacking energy: -436.823 Base-Backbone interact. energy: 1.607 local terms energy: -486.177128 where: bonds (distance) C4'-P energy: -61.363 bonds (distance) P-C4' energy: -88.403 flat angles C4'-P-C4' energy: -107.872 flat angles P-C4'-P energy: -73.683 tors. eta vs tors. theta energy: -154.857 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1738.780738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.780738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.980738 (E_RNA) where: Base-Base interactions energy: -1005.482 where: short stacking energy: -427.343 Base-Backbone interact. energy: 0.435 local terms energy: -461.933237 where: bonds (distance) C4'-P energy: -80.410 bonds (distance) P-C4' energy: -69.175 flat angles C4'-P-C4' energy: -102.045 flat angles P-C4'-P energy: -67.167 tors. eta vs tors. theta energy: -143.136 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1655.840673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.840673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.240673 (E_RNA) where: Base-Base interactions energy: -940.907 where: short stacking energy: -380.395 Base-Backbone interact. energy: -1.077 local terms energy: -422.257237 where: bonds (distance) C4'-P energy: -63.871 bonds (distance) P-C4' energy: -81.028 flat angles C4'-P-C4' energy: -89.832 flat angles P-C4'-P energy: -58.903 tors. eta vs tors. theta energy: -128.623 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1501.068319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.068319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.268319 (E_RNA) where: Base-Base interactions energy: -844.742 where: short stacking energy: -329.975 Base-Backbone interact. energy: -1.641 local terms energy: -400.885418 where: bonds (distance) C4'-P energy: -77.406 bonds (distance) P-C4' energy: -74.730 flat angles C4'-P-C4' energy: -88.458 flat angles P-C4'-P energy: -51.615 tors. eta vs tors. theta energy: -108.676 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1497.027272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.027272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.827272 (E_RNA) where: Base-Base interactions energy: -842.504 where: short stacking energy: -340.764 Base-Backbone interact. energy: 0.021 local terms energy: -386.344323 where: bonds (distance) C4'-P energy: -67.666 bonds (distance) P-C4' energy: -80.987 flat angles C4'-P-C4' energy: -74.327 flat angles P-C4'-P energy: -57.394 tors. eta vs tors. theta energy: -105.970 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1333.240735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.240735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.640735 (E_RNA) where: Base-Base interactions energy: -701.392 where: short stacking energy: -271.811 Base-Backbone interact. energy: -4.197 local terms energy: -372.051986 where: bonds (distance) C4'-P energy: -66.964 bonds (distance) P-C4' energy: -91.769 flat angles C4'-P-C4' energy: -82.911 flat angles P-C4'-P energy: -43.444 tors. eta vs tors. theta energy: -86.964 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1281.695280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.695280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.295280 (E_RNA) where: Base-Base interactions energy: -694.413 where: short stacking energy: -297.455 Base-Backbone interact. energy: -0.204 local terms energy: -338.678235 where: bonds (distance) C4'-P energy: -69.548 bonds (distance) P-C4' energy: -68.121 flat angles C4'-P-C4' energy: -78.616 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -84.529 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1911.391580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.391580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.991580 (E_RNA) where: Base-Base interactions energy: -1098.356 where: short stacking energy: -458.794 Base-Backbone interact. energy: -1.688 local terms energy: -517.947600 where: bonds (distance) C4'-P energy: -84.306 bonds (distance) P-C4' energy: -96.195 flat angles C4'-P-C4' energy: -108.300 flat angles P-C4'-P energy: -73.149 tors. eta vs tors. theta energy: -155.997 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1853.005331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.005331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.405331 (E_RNA) where: Base-Base interactions energy: -1081.883 where: short stacking energy: -456.605 Base-Backbone interact. energy: -2.083 local terms energy: -486.439651 where: bonds (distance) C4'-P energy: -77.626 bonds (distance) P-C4' energy: -86.885 flat angles C4'-P-C4' energy: -101.411 flat angles P-C4'-P energy: -62.748 tors. eta vs tors. theta energy: -157.769 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1833.879093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.879093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.879093 (E_RNA) where: Base-Base interactions energy: -1056.757 where: short stacking energy: -454.907 Base-Backbone interact. energy: 2.383 local terms energy: -482.505569 where: bonds (distance) C4'-P energy: -67.169 bonds (distance) P-C4' energy: -91.085 flat angles C4'-P-C4' energy: -102.878 flat angles P-C4'-P energy: -67.529 tors. eta vs tors. theta energy: -153.844 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1791.758208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.758208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.958208 (E_RNA) where: Base-Base interactions energy: -1013.090 where: short stacking energy: -424.061 Base-Backbone interact. energy: -0.631 local terms energy: -488.236671 where: bonds (distance) C4'-P energy: -88.191 bonds (distance) P-C4' energy: -94.984 flat angles C4'-P-C4' energy: -93.718 flat angles P-C4'-P energy: -66.154 tors. eta vs tors. theta energy: -145.190 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1721.127001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.127001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.727001 (E_RNA) where: Base-Base interactions energy: -1006.597 where: short stacking energy: -418.437 Base-Backbone interact. energy: 0.454 local terms energy: -439.583474 where: bonds (distance) C4'-P energy: -72.429 bonds (distance) P-C4' energy: -77.830 flat angles C4'-P-C4' energy: -103.250 flat angles P-C4'-P energy: -47.710 tors. eta vs tors. theta energy: -138.364 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1661.524759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.524759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.924759 (E_RNA) where: Base-Base interactions energy: -963.766 where: short stacking energy: -402.887 Base-Backbone interact. energy: 0.638 local terms energy: -415.796315 where: bonds (distance) C4'-P energy: -80.614 bonds (distance) P-C4' energy: -58.295 flat angles C4'-P-C4' energy: -77.751 flat angles P-C4'-P energy: -64.787 tors. eta vs tors. theta energy: -134.349 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1499.817459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.817459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.817459 (E_RNA) where: Base-Base interactions energy: -845.298 where: short stacking energy: -318.289 Base-Backbone interact. energy: 0.700 local terms energy: -385.219014 where: bonds (distance) C4'-P energy: -72.857 bonds (distance) P-C4' energy: -71.747 flat angles C4'-P-C4' energy: -71.683 flat angles P-C4'-P energy: -61.484 tors. eta vs tors. theta energy: -107.449 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1486.697675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.697675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.097675 (E_RNA) where: Base-Base interactions energy: -820.929 where: short stacking energy: -348.537 Base-Backbone interact. energy: -0.477 local terms energy: -382.691959 where: bonds (distance) C4'-P energy: -75.471 bonds (distance) P-C4' energy: -82.543 flat angles C4'-P-C4' energy: -70.494 flat angles P-C4'-P energy: -51.858 tors. eta vs tors. theta energy: -102.325 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1336.207599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.207599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.807599 (E_RNA) where: Base-Base interactions energy: -710.862 where: short stacking energy: -271.361 Base-Backbone interact. energy: 2.352 local terms energy: -352.296781 where: bonds (distance) C4'-P energy: -74.681 bonds (distance) P-C4' energy: -51.224 flat angles C4'-P-C4' energy: -88.364 flat angles P-C4'-P energy: -57.167 tors. eta vs tors. theta energy: -80.861 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1333.844681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.844681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.244681 (E_RNA) where: Base-Base interactions energy: -739.057 where: short stacking energy: -288.122 Base-Backbone interact. energy: 3.609 local terms energy: -351.796397 where: bonds (distance) C4'-P energy: -69.138 bonds (distance) P-C4' energy: -82.733 flat angles C4'-P-C4' energy: -68.637 flat angles P-C4'-P energy: -48.739 tors. eta vs tors. theta energy: -82.550 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1910.452223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.452223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.452223 (E_RNA) where: Base-Base interactions energy: -1096.399 where: short stacking energy: -462.989 Base-Backbone interact. energy: -1.170 local terms energy: -497.883058 where: bonds (distance) C4'-P energy: -87.116 bonds (distance) P-C4' energy: -87.618 flat angles C4'-P-C4' energy: -103.438 flat angles P-C4'-P energy: -66.716 tors. eta vs tors. theta energy: -152.996 Dist. restrs. and SS energy: -315.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1849.879295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.879295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.679295 (E_RNA) where: Base-Base interactions energy: -1053.427 where: short stacking energy: -436.117 Base-Backbone interact. energy: 0.751 local terms energy: -493.003388 where: bonds (distance) C4'-P energy: -90.026 bonds (distance) P-C4' energy: -92.549 flat angles C4'-P-C4' energy: -97.573 flat angles P-C4'-P energy: -67.278 tors. eta vs tors. theta energy: -145.578 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1861.884351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.884351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.484351 (E_RNA) where: Base-Base interactions energy: -1063.625 where: short stacking energy: -454.332 Base-Backbone interact. energy: -0.628 local terms energy: -504.231671 where: bonds (distance) C4'-P energy: -82.551 bonds (distance) P-C4' energy: -97.525 flat angles C4'-P-C4' energy: -103.142 flat angles P-C4'-P energy: -69.661 tors. eta vs tors. theta energy: -151.353 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1795.860340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.860340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.060340 (E_RNA) where: Base-Base interactions energy: -1007.983 where: short stacking energy: -430.975 Base-Backbone interact. energy: -0.362 local terms energy: -488.715303 where: bonds (distance) C4'-P energy: -87.155 bonds (distance) P-C4' energy: -89.386 flat angles C4'-P-C4' energy: -96.934 flat angles P-C4'-P energy: -66.288 tors. eta vs tors. theta energy: -148.952 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1675.625415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.625415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.625415 (E_RNA) where: Base-Base interactions energy: -976.003 where: short stacking energy: -408.694 Base-Backbone interact. energy: -0.150 local terms energy: -429.472464 where: bonds (distance) C4'-P energy: -79.208 bonds (distance) P-C4' energy: -76.041 flat angles C4'-P-C4' energy: -95.223 flat angles P-C4'-P energy: -51.035 tors. eta vs tors. theta energy: -127.966 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1681.118446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.118446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.118446 (E_RNA) where: Base-Base interactions energy: -976.192 where: short stacking energy: -397.422 Base-Backbone interact. energy: -4.770 local terms energy: -430.156928 where: bonds (distance) C4'-P energy: -71.114 bonds (distance) P-C4' energy: -81.892 flat angles C4'-P-C4' energy: -88.111 flat angles P-C4'-P energy: -48.926 tors. eta vs tors. theta energy: -140.115 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1560.413400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.413400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.613400 (E_RNA) where: Base-Base interactions energy: -887.607 where: short stacking energy: -362.771 Base-Backbone interact. energy: -0.515 local terms energy: -409.491883 where: bonds (distance) C4'-P energy: -69.514 bonds (distance) P-C4' energy: -72.288 flat angles C4'-P-C4' energy: -87.349 flat angles P-C4'-P energy: -58.036 tors. eta vs tors. theta energy: -122.305 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1440.223572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.223572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.623572 (E_RNA) where: Base-Base interactions energy: -763.082 where: short stacking energy: -331.632 Base-Backbone interact. energy: -0.913 local terms energy: -402.628636 where: bonds (distance) C4'-P energy: -75.012 bonds (distance) P-C4' energy: -74.447 flat angles C4'-P-C4' energy: -86.870 flat angles P-C4'-P energy: -56.333 tors. eta vs tors. theta energy: -109.967 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1364.470463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.470463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.070463 (E_RNA) where: Base-Base interactions energy: -755.183 where: short stacking energy: -299.347 Base-Backbone interact. energy: 1.388 local terms energy: -362.275495 where: bonds (distance) C4'-P energy: -63.901 bonds (distance) P-C4' energy: -74.506 flat angles C4'-P-C4' energy: -78.874 flat angles P-C4'-P energy: -45.698 tors. eta vs tors. theta energy: -99.297 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1307.171703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.171703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.771703 (E_RNA) where: Base-Base interactions energy: -702.174 where: short stacking energy: -281.247 Base-Backbone interact. energy: -2.820 local terms energy: -335.777881 where: bonds (distance) C4'-P energy: -67.258 bonds (distance) P-C4' energy: -73.537 flat angles C4'-P-C4' energy: -70.446 flat angles P-C4'-P energy: -41.702 tors. eta vs tors. theta energy: -82.835 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1921.536877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.536877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.536877 (E_RNA) where: Base-Base interactions energy: -1102.454 where: short stacking energy: -467.777 Base-Backbone interact. energy: -3.269 local terms energy: -509.814304 where: bonds (distance) C4'-P energy: -85.513 bonds (distance) P-C4' energy: -91.841 flat angles C4'-P-C4' energy: -104.330 flat angles P-C4'-P energy: -78.180 tors. eta vs tors. theta energy: -149.950 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1862.677087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.677087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.477087 (E_RNA) where: Base-Base interactions energy: -1050.056 where: short stacking energy: -435.955 Base-Backbone interact. energy: -1.635 local terms energy: -506.785204 where: bonds (distance) C4'-P energy: -100.207 bonds (distance) P-C4' energy: -86.897 flat angles C4'-P-C4' energy: -109.308 flat angles P-C4'-P energy: -65.647 tors. eta vs tors. theta energy: -144.726 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1836.127983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.127983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.127983 (E_RNA) where: Base-Base interactions energy: -1064.772 where: short stacking energy: -433.339 Base-Backbone interact. energy: 4.830 local terms energy: -479.186335 where: bonds (distance) C4'-P energy: -84.642 bonds (distance) P-C4' energy: -84.148 flat angles C4'-P-C4' energy: -100.974 flat angles P-C4'-P energy: -63.553 tors. eta vs tors. theta energy: -145.870 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1798.228423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.228423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.028423 (E_RNA) where: Base-Base interactions energy: -1034.615 where: short stacking energy: -436.180 Base-Backbone interact. energy: 0.419 local terms energy: -459.832205 where: bonds (distance) C4'-P energy: -67.947 bonds (distance) P-C4' energy: -78.314 flat angles C4'-P-C4' energy: -97.128 flat angles P-C4'-P energy: -61.194 tors. eta vs tors. theta energy: -155.249 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1716.852095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.852095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.452095 (E_RNA) where: Base-Base interactions energy: -972.284 where: short stacking energy: -411.955 Base-Backbone interact. energy: -2.085 local terms energy: -467.082741 where: bonds (distance) C4'-P energy: -90.713 bonds (distance) P-C4' energy: -71.181 flat angles C4'-P-C4' energy: -92.076 flat angles P-C4'-P energy: -76.763 tors. eta vs tors. theta energy: -136.351 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1659.085726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.085726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.685726 (E_RNA) where: Base-Base interactions energy: -1000.722 where: short stacking energy: -402.622 Base-Backbone interact. energy: 0.225 local terms energy: -410.188187 where: bonds (distance) C4'-P energy: -74.265 bonds (distance) P-C4' energy: -61.448 flat angles C4'-P-C4' energy: -92.836 flat angles P-C4'-P energy: -54.264 tors. eta vs tors. theta energy: -127.376 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1576.245058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.245058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.845058 (E_RNA) where: Base-Base interactions energy: -889.182 where: short stacking energy: -366.436 Base-Backbone interact. energy: 11.395 local terms energy: -423.058258 where: bonds (distance) C4'-P energy: -81.458 bonds (distance) P-C4' energy: -77.649 flat angles C4'-P-C4' energy: -92.394 flat angles P-C4'-P energy: -56.657 tors. eta vs tors. theta energy: -114.901 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1454.245177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.245177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.645177 (E_RNA) where: Base-Base interactions energy: -808.621 where: short stacking energy: -321.785 Base-Backbone interact. energy: -0.882 local terms energy: -371.142574 where: bonds (distance) C4'-P energy: -67.943 bonds (distance) P-C4' energy: -79.877 flat angles C4'-P-C4' energy: -75.813 flat angles P-C4'-P energy: -48.553 tors. eta vs tors. theta energy: -98.957 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1374.055339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.055339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.855339 (E_RNA) where: Base-Base interactions energy: -752.699 where: short stacking energy: -320.910 Base-Backbone interact. energy: -0.512 local terms energy: -343.643888 where: bonds (distance) C4'-P energy: -54.681 bonds (distance) P-C4' energy: -82.187 flat angles C4'-P-C4' energy: -68.705 flat angles P-C4'-P energy: -48.406 tors. eta vs tors. theta energy: -89.664 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1230.020598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.020598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.420598 (E_RNA) where: Base-Base interactions energy: -686.077 where: short stacking energy: -269.098 Base-Backbone interact. energy: -2.168 local terms energy: -295.175461 where: bonds (distance) C4'-P energy: -71.353 bonds (distance) P-C4' energy: -60.418 flat angles C4'-P-C4' energy: -71.500 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -68.351 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1905.883918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.883918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.283918 (E_RNA) where: Base-Base interactions energy: -1097.136 where: short stacking energy: -473.732 Base-Backbone interact. energy: -2.206 local terms energy: -505.941818 where: bonds (distance) C4'-P energy: -95.147 bonds (distance) P-C4' energy: -82.707 flat angles C4'-P-C4' energy: -105.533 flat angles P-C4'-P energy: -62.147 tors. eta vs tors. theta energy: -160.408 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1876.187536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.187536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.587536 (E_RNA) where: Base-Base interactions energy: -1088.225 where: short stacking energy: -459.072 Base-Backbone interact. energy: 1.422 local terms energy: -488.785004 where: bonds (distance) C4'-P energy: -86.565 bonds (distance) P-C4' energy: -87.058 flat angles C4'-P-C4' energy: -100.481 flat angles P-C4'-P energy: -73.899 tors. eta vs tors. theta energy: -140.782 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1820.971538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.971538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.171538 (E_RNA) where: Base-Base interactions energy: -1038.196 where: short stacking energy: -435.967 Base-Backbone interact. energy: 1.276 local terms energy: -485.251167 where: bonds (distance) C4'-P energy: -89.044 bonds (distance) P-C4' energy: -78.427 flat angles C4'-P-C4' energy: -95.261 flat angles P-C4'-P energy: -71.038 tors. eta vs tors. theta energy: -151.481 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1830.450530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.450530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.850530 (E_RNA) where: Base-Base interactions energy: -1059.509 where: short stacking energy: -449.696 Base-Backbone interact. energy: 1.893 local terms energy: -472.235176 where: bonds (distance) C4'-P energy: -76.500 bonds (distance) P-C4' energy: -85.504 flat angles C4'-P-C4' energy: -96.888 flat angles P-C4'-P energy: -70.648 tors. eta vs tors. theta energy: -142.694 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1726.169030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.169030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.569030 (E_RNA) where: Base-Base interactions energy: -984.274 where: short stacking energy: -412.803 Base-Backbone interact. energy: -0.776 local terms energy: -449.518963 where: bonds (distance) C4'-P energy: -82.757 bonds (distance) P-C4' energy: -85.302 flat angles C4'-P-C4' energy: -90.155 flat angles P-C4'-P energy: -59.038 tors. eta vs tors. theta energy: -132.268 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1610.692185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.692185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.892185 (E_RNA) where: Base-Base interactions energy: -925.754 where: short stacking energy: -382.702 Base-Backbone interact. energy: -2.044 local terms energy: -438.093848 where: bonds (distance) C4'-P energy: -78.778 bonds (distance) P-C4' energy: -81.469 flat angles C4'-P-C4' energy: -92.043 flat angles P-C4'-P energy: -64.459 tors. eta vs tors. theta energy: -121.345 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1536.162339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.162339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.562339 (E_RNA) where: Base-Base interactions energy: -858.150 where: short stacking energy: -356.364 Base-Backbone interact. energy: -0.917 local terms energy: -403.495439 where: bonds (distance) C4'-P energy: -91.237 bonds (distance) P-C4' energy: -72.908 flat angles C4'-P-C4' energy: -80.965 flat angles P-C4'-P energy: -54.457 tors. eta vs tors. theta energy: -103.929 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1473.144643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.144643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.544643 (E_RNA) where: Base-Base interactions energy: -796.351 where: short stacking energy: -330.666 Base-Backbone interact. energy: -0.744 local terms energy: -393.449373 where: bonds (distance) C4'-P energy: -59.299 bonds (distance) P-C4' energy: -81.727 flat angles C4'-P-C4' energy: -78.900 flat angles P-C4'-P energy: -64.365 tors. eta vs tors. theta energy: -109.159 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1398.724144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.724144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.724144 (E_RNA) where: Base-Base interactions energy: -775.857 where: short stacking energy: -321.358 Base-Backbone interact. energy: 1.848 local terms energy: -345.715478 where: bonds (distance) C4'-P energy: -75.595 bonds (distance) P-C4' energy: -64.069 flat angles C4'-P-C4' energy: -81.699 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -89.203 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1303.874274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.874274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.674274 (E_RNA) where: Base-Base interactions energy: -739.168 where: short stacking energy: -286.474 Base-Backbone interact. energy: 0.027 local terms energy: -305.533074 where: bonds (distance) C4'-P energy: -61.098 bonds (distance) P-C4' energy: -57.932 flat angles C4'-P-C4' energy: -70.555 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -84.259 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1900.235465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.235465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.235465 (E_RNA) where: Base-Base interactions energy: -1082.273 where: short stacking energy: -470.087 Base-Backbone interact. energy: -0.172 local terms energy: -502.790313 where: bonds (distance) C4'-P energy: -88.873 bonds (distance) P-C4' energy: -89.707 flat angles C4'-P-C4' energy: -107.619 flat angles P-C4'-P energy: -62.114 tors. eta vs tors. theta energy: -154.478 Dist. restrs. and SS energy: -315.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1851.094275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.094275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.894275 (E_RNA) where: Base-Base interactions energy: -1040.672 where: short stacking energy: -450.922 Base-Backbone interact. energy: 0.257 local terms energy: -506.479384 where: bonds (distance) C4'-P energy: -92.926 bonds (distance) P-C4' energy: -88.177 flat angles C4'-P-C4' energy: -99.290 flat angles P-C4'-P energy: -73.853 tors. eta vs tors. theta energy: -152.233 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1796.200436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.200436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.600436 (E_RNA) where: Base-Base interactions energy: -1032.573 where: short stacking energy: -420.033 Base-Backbone interact. energy: 5.181 local terms energy: -468.208086 where: bonds (distance) C4'-P energy: -83.637 bonds (distance) P-C4' energy: -81.190 flat angles C4'-P-C4' energy: -98.518 flat angles P-C4'-P energy: -61.606 tors. eta vs tors. theta energy: -143.258 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1808.602001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.602001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.202001 (E_RNA) where: Base-Base interactions energy: -1055.456 where: short stacking energy: -426.222 Base-Backbone interact. energy: 4.074 local terms energy: -463.819981 where: bonds (distance) C4'-P energy: -85.769 bonds (distance) P-C4' energy: -81.524 flat angles C4'-P-C4' energy: -86.521 flat angles P-C4'-P energy: -62.147 tors. eta vs tors. theta energy: -147.859 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1697.718854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.718854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.518854 (E_RNA) where: Base-Base interactions energy: -976.024 where: short stacking energy: -422.599 Base-Backbone interact. energy: -1.715 local terms energy: -433.780180 where: bonds (distance) C4'-P energy: -70.359 bonds (distance) P-C4' energy: -88.392 flat angles C4'-P-C4' energy: -93.203 flat angles P-C4'-P energy: -62.942 tors. eta vs tors. theta energy: -118.885 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1617.697248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.697248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.097248 (E_RNA) where: Base-Base interactions energy: -938.912 where: short stacking energy: -366.706 Base-Backbone interact. energy: -0.022 local terms energy: -423.163514 where: bonds (distance) C4'-P energy: -82.017 bonds (distance) P-C4' energy: -81.626 flat angles C4'-P-C4' energy: -89.809 flat angles P-C4'-P energy: -54.016 tors. eta vs tors. theta energy: -115.695 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1514.787028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.787028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.387028 (E_RNA) where: Base-Base interactions energy: -840.609 where: short stacking energy: -345.853 Base-Backbone interact. energy: 1.417 local terms energy: -409.195169 where: bonds (distance) C4'-P energy: -70.770 bonds (distance) P-C4' energy: -78.926 flat angles C4'-P-C4' energy: -99.161 flat angles P-C4'-P energy: -55.062 tors. eta vs tors. theta energy: -105.276 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1446.692316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.692316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.692316 (E_RNA) where: Base-Base interactions energy: -791.312 where: short stacking energy: -316.601 Base-Backbone interact. energy: -0.205 local terms energy: -376.175302 where: bonds (distance) C4'-P energy: -72.062 bonds (distance) P-C4' energy: -80.053 flat angles C4'-P-C4' energy: -79.401 flat angles P-C4'-P energy: -46.785 tors. eta vs tors. theta energy: -97.874 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1407.809171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.809171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.609171 (E_RNA) where: Base-Base interactions energy: -767.562 where: short stacking energy: -307.647 Base-Backbone interact. energy: -0.234 local terms energy: -362.813150 where: bonds (distance) C4'-P energy: -64.722 bonds (distance) P-C4' energy: -65.373 flat angles C4'-P-C4' energy: -81.720 flat angles P-C4'-P energy: -55.018 tors. eta vs tors. theta energy: -95.980 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1330.522837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.522837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.922837 (E_RNA) where: Base-Base interactions energy: -704.115 where: short stacking energy: -283.690 Base-Backbone interact. energy: -0.188 local terms energy: -352.620132 where: bonds (distance) C4'-P energy: -57.954 bonds (distance) P-C4' energy: -74.169 flat angles C4'-P-C4' energy: -78.988 flat angles P-C4'-P energy: -50.593 tors. eta vs tors. theta energy: -90.915 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1952.988611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.988611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.788611 (E_RNA) where: Base-Base interactions energy: -1135.160 where: short stacking energy: -491.109 Base-Backbone interact. energy: 0.071 local terms energy: -522.699346 where: bonds (distance) C4'-P energy: -89.747 bonds (distance) P-C4' energy: -81.817 flat angles C4'-P-C4' energy: -109.202 flat angles P-C4'-P energy: -73.672 tors. eta vs tors. theta energy: -168.262 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1864.920661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.920661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.520661 (E_RNA) where: Base-Base interactions energy: -1075.357 where: short stacking energy: -453.178 Base-Backbone interact. energy: -0.321 local terms energy: -504.842607 where: bonds (distance) C4'-P energy: -95.233 bonds (distance) P-C4' energy: -92.229 flat angles C4'-P-C4' energy: -91.529 flat angles P-C4'-P energy: -72.109 tors. eta vs tors. theta energy: -153.742 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1830.729975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.729975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.529975 (E_RNA) where: Base-Base interactions energy: -1083.534 where: short stacking energy: -449.451 Base-Backbone interact. energy: -1.824 local terms energy: -459.172188 where: bonds (distance) C4'-P energy: -85.570 bonds (distance) P-C4' energy: -75.663 flat angles C4'-P-C4' energy: -93.375 flat angles P-C4'-P energy: -62.875 tors. eta vs tors. theta energy: -141.689 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1778.931829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.931829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.131829 (E_RNA) where: Base-Base interactions energy: -1010.961 where: short stacking energy: -421.584 Base-Backbone interact. energy: -1.590 local terms energy: -467.580984 where: bonds (distance) C4'-P energy: -81.301 bonds (distance) P-C4' energy: -83.983 flat angles C4'-P-C4' energy: -95.538 flat angles P-C4'-P energy: -71.069 tors. eta vs tors. theta energy: -135.690 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1687.254636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.254636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.654636 (E_RNA) where: Base-Base interactions energy: -938.465 where: short stacking energy: -393.237 Base-Backbone interact. energy: -0.376 local terms energy: -456.813278 where: bonds (distance) C4'-P energy: -83.115 bonds (distance) P-C4' energy: -77.863 flat angles C4'-P-C4' energy: -97.139 flat angles P-C4'-P energy: -64.605 tors. eta vs tors. theta energy: -134.091 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1634.381855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.381855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.781855 (E_RNA) where: Base-Base interactions energy: -968.891 where: short stacking energy: -393.718 Base-Backbone interact. energy: 6.400 local terms energy: -416.291244 where: bonds (distance) C4'-P energy: -74.950 bonds (distance) P-C4' energy: -67.064 flat angles C4'-P-C4' energy: -91.515 flat angles P-C4'-P energy: -53.312 tors. eta vs tors. theta energy: -129.450 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1532.158765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.158765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.358765 (E_RNA) where: Base-Base interactions energy: -872.805 where: short stacking energy: -352.430 Base-Backbone interact. energy: -2.607 local terms energy: -375.946672 where: bonds (distance) C4'-P energy: -60.731 bonds (distance) P-C4' energy: -71.035 flat angles C4'-P-C4' energy: -83.381 flat angles P-C4'-P energy: -50.649 tors. eta vs tors. theta energy: -110.151 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1470.766913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.766913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.166913 (E_RNA) where: Base-Base interactions energy: -818.640 where: short stacking energy: -318.562 Base-Backbone interact. energy: 0.042 local terms energy: -396.569252 where: bonds (distance) C4'-P energy: -74.006 bonds (distance) P-C4' energy: -80.686 flat angles C4'-P-C4' energy: -78.640 flat angles P-C4'-P energy: -56.432 tors. eta vs tors. theta energy: -106.805 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1388.316351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.316351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.716351 (E_RNA) where: Base-Base interactions energy: -750.270 where: short stacking energy: -303.296 Base-Backbone interact. energy: 0.457 local terms energy: -373.903288 where: bonds (distance) C4'-P energy: -61.349 bonds (distance) P-C4' energy: -76.627 flat angles C4'-P-C4' energy: -89.152 flat angles P-C4'-P energy: -49.618 tors. eta vs tors. theta energy: -97.158 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1323.558591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.558591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.558591 (E_RNA) where: Base-Base interactions energy: -706.999 where: short stacking energy: -301.034 Base-Backbone interact. energy: 1.735 local terms energy: -348.294236 where: bonds (distance) C4'-P energy: -66.017 bonds (distance) P-C4' energy: -68.180 flat angles C4'-P-C4' energy: -72.613 flat angles P-C4'-P energy: -48.288 tors. eta vs tors. theta energy: -93.196 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1916.794361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.794361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.194361 (E_RNA) where: Base-Base interactions energy: -1095.762 where: short stacking energy: -467.412 Base-Backbone interact. energy: -0.373 local terms energy: -520.059558 where: bonds (distance) C4'-P energy: -99.563 bonds (distance) P-C4' energy: -84.183 flat angles C4'-P-C4' energy: -105.839 flat angles P-C4'-P energy: -73.162 tors. eta vs tors. theta energy: -157.312 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1896.675950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.675950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.475950 (E_RNA) where: Base-Base interactions energy: -1091.557 where: short stacking energy: -470.323 Base-Backbone interact. energy: -1.209 local terms energy: -499.710302 where: bonds (distance) C4'-P energy: -78.799 bonds (distance) P-C4' energy: -90.879 flat angles C4'-P-C4' energy: -100.558 flat angles P-C4'-P energy: -74.544 tors. eta vs tors. theta energy: -154.930 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1824.459738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.459738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.059738 (E_RNA) where: Base-Base interactions energy: -1068.470 where: short stacking energy: -457.801 Base-Backbone interact. energy: 4.707 local terms energy: -467.296226 where: bonds (distance) C4'-P energy: -73.500 bonds (distance) P-C4' energy: -82.557 flat angles C4'-P-C4' energy: -101.365 flat angles P-C4'-P energy: -64.433 tors. eta vs tors. theta energy: -145.441 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1791.046522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.046522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.046522 (E_RNA) where: Base-Base interactions energy: -1034.073 where: short stacking energy: -420.046 Base-Backbone interact. energy: -2.390 local terms energy: -457.583274 where: bonds (distance) C4'-P energy: -88.853 bonds (distance) P-C4' energy: -82.469 flat angles C4'-P-C4' energy: -87.563 flat angles P-C4'-P energy: -56.534 tors. eta vs tors. theta energy: -142.164 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1690.799042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.799042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.399042 (E_RNA) where: Base-Base interactions energy: -965.909 where: short stacking energy: -397.107 Base-Backbone interact. energy: -1.473 local terms energy: -439.016683 where: bonds (distance) C4'-P energy: -84.049 bonds (distance) P-C4' energy: -67.272 flat angles C4'-P-C4' energy: -96.031 flat angles P-C4'-P energy: -54.539 tors. eta vs tors. theta energy: -137.126 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1634.464710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.464710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.264710 (E_RNA) where: Base-Base interactions energy: -986.639 where: short stacking energy: -389.609 Base-Backbone interact. energy: -0.566 local terms energy: -379.059286 where: bonds (distance) C4'-P energy: -66.357 bonds (distance) P-C4' energy: -60.191 flat angles C4'-P-C4' energy: -83.733 flat angles P-C4'-P energy: -50.593 tors. eta vs tors. theta energy: -118.185 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1523.628783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.628783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.028783 (E_RNA) where: Base-Base interactions energy: -852.415 where: short stacking energy: -350.200 Base-Backbone interact. energy: -0.978 local terms energy: -378.635926 where: bonds (distance) C4'-P energy: -68.054 bonds (distance) P-C4' energy: -62.334 flat angles C4'-P-C4' energy: -83.231 flat angles P-C4'-P energy: -52.630 tors. eta vs tors. theta energy: -112.387 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1463.824871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.824871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.024871 (E_RNA) where: Base-Base interactions energy: -841.034 where: short stacking energy: -327.488 Base-Backbone interact. energy: 0.174 local terms energy: -369.164894 where: bonds (distance) C4'-P energy: -77.380 bonds (distance) P-C4' energy: -51.822 flat angles C4'-P-C4' energy: -80.373 flat angles P-C4'-P energy: -58.907 tors. eta vs tors. theta energy: -100.684 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1391.054461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.054461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.054461 (E_RNA) where: Base-Base interactions energy: -777.163 where: short stacking energy: -306.129 Base-Backbone interact. energy: -1.019 local terms energy: -342.872980 where: bonds (distance) C4'-P energy: -55.572 bonds (distance) P-C4' energy: -64.362 flat angles C4'-P-C4' energy: -85.504 flat angles P-C4'-P energy: -41.397 tors. eta vs tors. theta energy: -96.038 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1326.811802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.811802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.011802 (E_RNA) where: Base-Base interactions energy: -687.038 where: short stacking energy: -295.316 Base-Backbone interact. energy: 1.734 local terms energy: -378.707179 where: bonds (distance) C4'-P energy: -76.832 bonds (distance) P-C4' energy: -75.269 flat angles C4'-P-C4' energy: -89.633 flat angles P-C4'-P energy: -48.047 tors. eta vs tors. theta energy: -88.927 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1905.804143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.804143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.804143 (E_RNA) where: Base-Base interactions energy: -1100.598 where: short stacking energy: -467.852 Base-Backbone interact. energy: -1.876 local terms energy: -506.330151 where: bonds (distance) C4'-P energy: -94.051 bonds (distance) P-C4' energy: -89.557 flat angles C4'-P-C4' energy: -101.309 flat angles P-C4'-P energy: -71.899 tors. eta vs tors. theta energy: -149.514 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1842.456339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.456339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.456339 (E_RNA) where: Base-Base interactions energy: -1040.649 where: short stacking energy: -445.243 Base-Backbone interact. energy: -0.937 local terms energy: -503.870354 where: bonds (distance) C4'-P energy: -93.098 bonds (distance) P-C4' energy: -83.115 flat angles C4'-P-C4' energy: -106.801 flat angles P-C4'-P energy: -70.402 tors. eta vs tors. theta energy: -150.454 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1833.311739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.311739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.511739 (E_RNA) where: Base-Base interactions energy: -1063.315 where: short stacking energy: -448.548 Base-Backbone interact. energy: -2.372 local terms energy: -468.823887 where: bonds (distance) C4'-P energy: -85.694 bonds (distance) P-C4' energy: -78.084 flat angles C4'-P-C4' energy: -99.903 flat angles P-C4'-P energy: -64.311 tors. eta vs tors. theta energy: -140.831 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1780.173706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.173706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.173706 (E_RNA) where: Base-Base interactions energy: -1022.423 where: short stacking energy: -411.726 Base-Backbone interact. energy: -0.551 local terms energy: -460.198997 where: bonds (distance) C4'-P energy: -83.181 bonds (distance) P-C4' energy: -79.032 flat angles C4'-P-C4' energy: -96.397 flat angles P-C4'-P energy: -69.009 tors. eta vs tors. theta energy: -132.580 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1713.540645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.540645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.140645 (E_RNA) where: Base-Base interactions energy: -982.095 where: short stacking energy: -400.936 Base-Backbone interact. energy: -1.827 local terms energy: -445.217887 where: bonds (distance) C4'-P energy: -87.038 bonds (distance) P-C4' energy: -83.903 flat angles C4'-P-C4' energy: -85.688 flat angles P-C4'-P energy: -60.621 tors. eta vs tors. theta energy: -127.967 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1652.811883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.811883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.211883 (E_RNA) where: Base-Base interactions energy: -961.599 where: short stacking energy: -395.866 Base-Backbone interact. energy: -1.429 local terms energy: -425.184764 where: bonds (distance) C4'-P energy: -75.884 bonds (distance) P-C4' energy: -80.044 flat angles C4'-P-C4' energy: -85.847 flat angles P-C4'-P energy: -64.446 tors. eta vs tors. theta energy: -118.964 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1525.393168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.393168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.193168 (E_RNA) where: Base-Base interactions energy: -847.952 where: short stacking energy: -330.774 Base-Backbone interact. energy: -1.391 local terms energy: -389.850215 where: bonds (distance) C4'-P energy: -61.982 bonds (distance) P-C4' energy: -74.568 flat angles C4'-P-C4' energy: -87.473 flat angles P-C4'-P energy: -52.271 tors. eta vs tors. theta energy: -113.557 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1448.508034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.508034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.108034 (E_RNA) where: Base-Base interactions energy: -839.188 where: short stacking energy: -335.293 Base-Backbone interact. energy: -1.020 local terms energy: -332.900758 where: bonds (distance) C4'-P energy: -66.008 bonds (distance) P-C4' energy: -68.922 flat angles C4'-P-C4' energy: -69.956 flat angles P-C4'-P energy: -44.166 tors. eta vs tors. theta energy: -83.850 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1347.494832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.494832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.694832 (E_RNA) where: Base-Base interactions energy: -736.780 where: short stacking energy: -281.347 Base-Backbone interact. energy: 0.238 local terms energy: -375.153003 where: bonds (distance) C4'-P energy: -79.738 bonds (distance) P-C4' energy: -75.371 flat angles C4'-P-C4' energy: -68.963 flat angles P-C4'-P energy: -58.143 tors. eta vs tors. theta energy: -92.938 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1314.338072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.338072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.538072 (E_RNA) where: Base-Base interactions energy: -700.292 where: short stacking energy: -280.080 Base-Backbone interact. energy: 2.436 local terms energy: -389.681199 where: bonds (distance) C4'-P energy: -76.432 bonds (distance) P-C4' energy: -88.271 flat angles C4'-P-C4' energy: -90.985 flat angles P-C4'-P energy: -47.473 tors. eta vs tors. theta energy: -86.521 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1915.444379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.444379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.844379 (E_RNA) where: Base-Base interactions energy: -1123.857 where: short stacking energy: -477.800 Base-Backbone interact. energy: -1.419 local terms energy: -489.568463 where: bonds (distance) C4'-P energy: -79.241 bonds (distance) P-C4' energy: -80.423 flat angles C4'-P-C4' energy: -103.885 flat angles P-C4'-P energy: -72.636 tors. eta vs tors. theta energy: -153.383 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1843.528465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.528465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.528465 (E_RNA) where: Base-Base interactions energy: -1029.751 where: short stacking energy: -428.827 Base-Backbone interact. energy: -0.336 local terms energy: -507.441480 where: bonds (distance) C4'-P energy: -90.765 bonds (distance) P-C4' energy: -87.874 flat angles C4'-P-C4' energy: -102.810 flat angles P-C4'-P energy: -74.632 tors. eta vs tors. theta energy: -151.361 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1829.196204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.196204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.596204 (E_RNA) where: Base-Base interactions energy: -1060.265 where: short stacking energy: -458.476 Base-Backbone interact. energy: -2.311 local terms energy: -475.019894 where: bonds (distance) C4'-P energy: -87.814 bonds (distance) P-C4' energy: -82.474 flat angles C4'-P-C4' energy: -95.753 flat angles P-C4'-P energy: -60.538 tors. eta vs tors. theta energy: -148.440 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1759.807720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.807720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.007720 (E_RNA) where: Base-Base interactions energy: -1022.962 where: short stacking energy: -404.032 Base-Backbone interact. energy: -0.977 local terms energy: -446.068895 where: bonds (distance) C4'-P energy: -86.389 bonds (distance) P-C4' energy: -84.241 flat angles C4'-P-C4' energy: -92.827 flat angles P-C4'-P energy: -51.922 tors. eta vs tors. theta energy: -130.690 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1746.563227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.563227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.563227 (E_RNA) where: Base-Base interactions energy: -972.760 where: short stacking energy: -401.969 Base-Backbone interact. energy: -0.480 local terms energy: -476.322846 where: bonds (distance) C4'-P energy: -89.878 bonds (distance) P-C4' energy: -84.385 flat angles C4'-P-C4' energy: -96.929 flat angles P-C4'-P energy: -67.828 tors. eta vs tors. theta energy: -137.302 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1660.919399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.919399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.119399 (E_RNA) where: Base-Base interactions energy: -967.799 where: short stacking energy: -401.395 Base-Backbone interact. energy: -1.043 local terms energy: -438.277121 where: bonds (distance) C4'-P energy: -78.259 bonds (distance) P-C4' energy: -82.083 flat angles C4'-P-C4' energy: -89.334 flat angles P-C4'-P energy: -57.372 tors. eta vs tors. theta energy: -131.230 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1528.791588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.791588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.391588 (E_RNA) where: Base-Base interactions energy: -825.021 where: short stacking energy: -365.245 Base-Backbone interact. energy: 0.572 local terms energy: -419.943460 where: bonds (distance) C4'-P energy: -81.114 bonds (distance) P-C4' energy: -66.435 flat angles C4'-P-C4' energy: -97.128 flat angles P-C4'-P energy: -56.111 tors. eta vs tors. theta energy: -119.156 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1367.535959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.535959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.735959 (E_RNA) where: Base-Base interactions energy: -747.650 where: short stacking energy: -300.885 Base-Backbone interact. energy: -2.124 local terms energy: -354.962028 where: bonds (distance) C4'-P energy: -77.507 bonds (distance) P-C4' energy: -69.452 flat angles C4'-P-C4' energy: -75.687 flat angles P-C4'-P energy: -53.552 tors. eta vs tors. theta energy: -78.763 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1398.035577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.035577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.235577 (E_RNA) where: Base-Base interactions energy: -783.273 where: short stacking energy: -313.841 Base-Backbone interact. energy: -1.303 local terms energy: -368.659538 where: bonds (distance) C4'-P energy: -76.595 bonds (distance) P-C4' energy: -65.647 flat angles C4'-P-C4' energy: -94.599 flat angles P-C4'-P energy: -37.175 tors. eta vs tors. theta energy: -94.644 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1278.481728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.481728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.481728 (E_RNA) where: Base-Base interactions energy: -681.535 where: short stacking energy: -276.230 Base-Backbone interact. energy: -0.184 local terms energy: -353.762602 where: bonds (distance) C4'-P energy: -73.849 bonds (distance) P-C4' energy: -87.487 flat angles C4'-P-C4' energy: -79.581 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -79.624 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1914.601351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.601351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.001351 (E_RNA) where: Base-Base interactions energy: -1114.788 where: short stacking energy: -474.215 Base-Backbone interact. energy: -0.803 local terms energy: -507.410011 where: bonds (distance) C4'-P energy: -86.869 bonds (distance) P-C4' energy: -86.087 flat angles C4'-P-C4' energy: -102.420 flat angles P-C4'-P energy: -77.999 tors. eta vs tors. theta energy: -154.035 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1859.614913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.614913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.614913 (E_RNA) where: Base-Base interactions energy: -1071.456 where: short stacking energy: -451.531 Base-Backbone interact. energy: -0.072 local terms energy: -482.087361 where: bonds (distance) C4'-P energy: -81.213 bonds (distance) P-C4' energy: -76.435 flat angles C4'-P-C4' energy: -101.131 flat angles P-C4'-P energy: -69.115 tors. eta vs tors. theta energy: -154.194 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1819.271733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.271733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.271733 (E_RNA) where: Base-Base interactions energy: -1038.243 where: short stacking energy: -442.002 Base-Backbone interact. energy: 7.042 local terms energy: -491.070704 where: bonds (distance) C4'-P energy: -80.364 bonds (distance) P-C4' energy: -86.011 flat angles C4'-P-C4' energy: -107.770 flat angles P-C4'-P energy: -72.576 tors. eta vs tors. theta energy: -144.350 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1757.992755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.992755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.392755 (E_RNA) where: Base-Base interactions energy: -1025.544 where: short stacking energy: -432.218 Base-Backbone interact. energy: -0.545 local terms energy: -458.303979 where: bonds (distance) C4'-P energy: -84.655 bonds (distance) P-C4' energy: -75.519 flat angles C4'-P-C4' energy: -88.143 flat angles P-C4'-P energy: -71.669 tors. eta vs tors. theta energy: -138.318 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1774.256459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.256459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.056459 (E_RNA) where: Base-Base interactions energy: -1017.220 where: short stacking energy: -420.204 Base-Backbone interact. energy: 1.401 local terms energy: -463.238008 where: bonds (distance) C4'-P energy: -75.138 bonds (distance) P-C4' energy: -93.696 flat angles C4'-P-C4' energy: -93.419 flat angles P-C4'-P energy: -58.026 tors. eta vs tors. theta energy: -142.958 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1670.345360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.345360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.945360 (E_RNA) where: Base-Base interactions energy: -982.929 where: short stacking energy: -403.411 Base-Backbone interact. energy: 0.386 local terms energy: -430.401567 where: bonds (distance) C4'-P energy: -76.306 bonds (distance) P-C4' energy: -79.467 flat angles C4'-P-C4' energy: -85.359 flat angles P-C4'-P energy: -52.353 tors. eta vs tors. theta energy: -136.917 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1565.252689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.252689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.052689 (E_RNA) where: Base-Base interactions energy: -870.658 where: short stacking energy: -335.795 Base-Backbone interact. energy: -2.289 local terms energy: -406.105860 where: bonds (distance) C4'-P energy: -81.479 bonds (distance) P-C4' energy: -79.085 flat angles C4'-P-C4' energy: -79.351 flat angles P-C4'-P energy: -52.093 tors. eta vs tors. theta energy: -114.098 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1431.941917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.941917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.741917 (E_RNA) where: Base-Base interactions energy: -809.378 where: short stacking energy: -306.118 Base-Backbone interact. energy: -0.060 local terms energy: -363.304237 where: bonds (distance) C4'-P energy: -70.897 bonds (distance) P-C4' energy: -77.763 flat angles C4'-P-C4' energy: -71.060 flat angles P-C4'-P energy: -55.400 tors. eta vs tors. theta energy: -88.184 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1426.750658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.750658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.350658 (E_RNA) where: Base-Base interactions energy: -794.793 where: short stacking energy: -311.214 Base-Backbone interact. energy: 0.621 local terms energy: -357.178149 where: bonds (distance) C4'-P energy: -74.143 bonds (distance) P-C4' energy: -57.226 flat angles C4'-P-C4' energy: -80.682 flat angles P-C4'-P energy: -42.831 tors. eta vs tors. theta energy: -102.297 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1251.034985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.034985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.834985 (E_RNA) where: Base-Base interactions energy: -681.921 where: short stacking energy: -247.806 Base-Backbone interact. energy: 2.945 local terms energy: -330.859691 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -80.930 flat angles C4'-P-C4' energy: -87.730 flat angles P-C4'-P energy: -55.395 tors. eta vs tors. theta energy: -68.381 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1917.287346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.287346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.087346 (E_RNA) where: Base-Base interactions energy: -1113.245 where: short stacking energy: -483.363 Base-Backbone interact. energy: -0.866 local terms energy: -507.976528 where: bonds (distance) C4'-P energy: -89.733 bonds (distance) P-C4' energy: -77.315 flat angles C4'-P-C4' energy: -110.762 flat angles P-C4'-P energy: -79.344 tors. eta vs tors. theta energy: -150.822 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1861.568204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.568204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.168204 (E_RNA) where: Base-Base interactions energy: -1102.154 where: short stacking energy: -448.585 Base-Backbone interact. energy: -2.640 local terms energy: -463.374518 where: bonds (distance) C4'-P energy: -78.550 bonds (distance) P-C4' energy: -76.856 flat angles C4'-P-C4' energy: -106.431 flat angles P-C4'-P energy: -60.682 tors. eta vs tors. theta energy: -140.857 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1824.107061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.107061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.907061 (E_RNA) where: Base-Base interactions energy: -1027.035 where: short stacking energy: -433.021 Base-Backbone interact. energy: 1.463 local terms energy: -503.334288 where: bonds (distance) C4'-P energy: -81.430 bonds (distance) P-C4' energy: -85.812 flat angles C4'-P-C4' energy: -111.745 flat angles P-C4'-P energy: -71.758 tors. eta vs tors. theta energy: -152.589 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1788.361946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.361946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.961946 (E_RNA) where: Base-Base interactions energy: -1036.262 where: short stacking energy: -444.931 Base-Backbone interact. energy: 1.479 local terms energy: -469.179611 where: bonds (distance) C4'-P energy: -85.092 bonds (distance) P-C4' energy: -84.005 flat angles C4'-P-C4' energy: -96.649 flat angles P-C4'-P energy: -63.503 tors. eta vs tors. theta energy: -139.931 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1701.148330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.148330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.948330 (E_RNA) where: Base-Base interactions energy: -988.718 where: short stacking energy: -407.831 Base-Backbone interact. energy: 0.266 local terms energy: -435.496488 where: bonds (distance) C4'-P energy: -70.546 bonds (distance) P-C4' energy: -76.841 flat angles C4'-P-C4' energy: -99.770 flat angles P-C4'-P energy: -59.192 tors. eta vs tors. theta energy: -129.146 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1719.977055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.977055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.977055 (E_RNA) where: Base-Base interactions energy: -986.785 where: short stacking energy: -413.175 Base-Backbone interact. energy: -0.177 local terms energy: -454.014936 where: bonds (distance) C4'-P energy: -71.499 bonds (distance) P-C4' energy: -88.319 flat angles C4'-P-C4' energy: -93.123 flat angles P-C4'-P energy: -64.789 tors. eta vs tors. theta energy: -136.286 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1493.369580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.369580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.769580 (E_RNA) where: Base-Base interactions energy: -815.162 where: short stacking energy: -326.279 Base-Backbone interact. energy: -2.141 local terms energy: -393.467080 where: bonds (distance) C4'-P energy: -74.411 bonds (distance) P-C4' energy: -74.761 flat angles C4'-P-C4' energy: -83.891 flat angles P-C4'-P energy: -52.863 tors. eta vs tors. theta energy: -107.540 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1517.319467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.319467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.119467 (E_RNA) where: Base-Base interactions energy: -860.494 where: short stacking energy: -341.921 Base-Backbone interact. energy: -0.613 local terms energy: -379.012113 where: bonds (distance) C4'-P energy: -70.231 bonds (distance) P-C4' energy: -58.433 flat angles C4'-P-C4' energy: -83.475 flat angles P-C4'-P energy: -60.609 tors. eta vs tors. theta energy: -106.264 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1382.003249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.003249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.203249 (E_RNA) where: Base-Base interactions energy: -759.080 where: short stacking energy: -293.624 Base-Backbone interact. energy: -2.931 local terms energy: -357.193023 where: bonds (distance) C4'-P energy: -64.067 bonds (distance) P-C4' energy: -79.798 flat angles C4'-P-C4' energy: -76.715 flat angles P-C4'-P energy: -45.938 tors. eta vs tors. theta energy: -90.676 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1300.137044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.137044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.937044 (E_RNA) where: Base-Base interactions energy: -734.323 where: short stacking energy: -297.400 Base-Backbone interact. energy: -1.345 local terms energy: -314.268794 where: bonds (distance) C4'-P energy: -58.435 bonds (distance) P-C4' energy: -63.636 flat angles C4'-P-C4' energy: -60.031 flat angles P-C4'-P energy: -41.873 tors. eta vs tors. theta energy: -90.294 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1877.052121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.052121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.052121 (E_RNA) where: Base-Base interactions energy: -1089.342 where: short stacking energy: -451.516 Base-Backbone interact. energy: -2.468 local terms energy: -488.242514 where: bonds (distance) C4'-P energy: -85.392 bonds (distance) P-C4' energy: -84.752 flat angles C4'-P-C4' energy: -102.085 flat angles P-C4'-P energy: -67.607 tors. eta vs tors. theta energy: -148.407 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1868.964857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.964857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.564857 (E_RNA) where: Base-Base interactions energy: -1081.839 where: short stacking energy: -464.357 Base-Backbone interact. energy: -1.295 local terms energy: -501.430870 where: bonds (distance) C4'-P energy: -91.683 bonds (distance) P-C4' energy: -77.545 flat angles C4'-P-C4' energy: -101.947 flat angles P-C4'-P energy: -75.437 tors. eta vs tors. theta energy: -154.819 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1820.877759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.877759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.077759 (E_RNA) where: Base-Base interactions energy: -1055.319 where: short stacking energy: -447.522 Base-Backbone interact. energy: -0.951 local terms energy: -456.808172 where: bonds (distance) C4'-P energy: -83.997 bonds (distance) P-C4' energy: -73.540 flat angles C4'-P-C4' energy: -100.500 flat angles P-C4'-P energy: -56.376 tors. eta vs tors. theta energy: -142.395 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1786.562483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.562483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.562483 (E_RNA) where: Base-Base interactions energy: -1007.838 where: short stacking energy: -414.786 Base-Backbone interact. energy: -0.382 local terms energy: -481.341639 where: bonds (distance) C4'-P energy: -84.128 bonds (distance) P-C4' energy: -96.991 flat angles C4'-P-C4' energy: -91.947 flat angles P-C4'-P energy: -60.256 tors. eta vs tors. theta energy: -148.020 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1717.631571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.631571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.431571 (E_RNA) where: Base-Base interactions energy: -1006.811 where: short stacking energy: -406.605 Base-Backbone interact. energy: -2.061 local terms energy: -440.559845 where: bonds (distance) C4'-P energy: -74.428 bonds (distance) P-C4' energy: -69.624 flat angles C4'-P-C4' energy: -91.490 flat angles P-C4'-P energy: -65.478 tors. eta vs tors. theta energy: -139.540 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1673.992036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.992036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.992036 (E_RNA) where: Base-Base interactions energy: -951.839 where: short stacking energy: -407.464 Base-Backbone interact. energy: 3.569 local terms energy: -437.722369 where: bonds (distance) C4'-P energy: -76.531 bonds (distance) P-C4' energy: -71.291 flat angles C4'-P-C4' energy: -80.810 flat angles P-C4'-P energy: -71.588 tors. eta vs tors. theta energy: -137.503 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1502.781066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.781066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.381066 (E_RNA) where: Base-Base interactions energy: -841.765 where: short stacking energy: -331.001 Base-Backbone interact. energy: 0.384 local terms energy: -377.000342 where: bonds (distance) C4'-P energy: -70.179 bonds (distance) P-C4' energy: -67.012 flat angles C4'-P-C4' energy: -81.481 flat angles P-C4'-P energy: -52.215 tors. eta vs tors. theta energy: -106.114 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1525.559265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.559265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.359265 (E_RNA) where: Base-Base interactions energy: -856.433 where: short stacking energy: -339.467 Base-Backbone interact. energy: -2.035 local terms energy: -380.890404 where: bonds (distance) C4'-P energy: -69.995 bonds (distance) P-C4' energy: -78.609 flat angles C4'-P-C4' energy: -74.124 flat angles P-C4'-P energy: -48.807 tors. eta vs tors. theta energy: -109.356 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1330.620184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.620184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.620184 (E_RNA) where: Base-Base interactions energy: -714.022 where: short stacking energy: -266.766 Base-Backbone interact. energy: -1.042 local terms energy: -354.556500 where: bonds (distance) C4'-P energy: -66.347 bonds (distance) P-C4' energy: -73.672 flat angles C4'-P-C4' energy: -70.545 flat angles P-C4'-P energy: -54.483 tors. eta vs tors. theta energy: -89.509 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1276.570295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.570295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.970295 (E_RNA) where: Base-Base interactions energy: -707.725 where: short stacking energy: -260.621 Base-Backbone interact. energy: 0.707 local terms energy: -304.952300 where: bonds (distance) C4'-P energy: -65.229 bonds (distance) P-C4' energy: -59.001 flat angles C4'-P-C4' energy: -65.644 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -78.389 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1909.997551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.997551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.197551 (E_RNA) where: Base-Base interactions energy: -1130.343 where: short stacking energy: -472.817 Base-Backbone interact. energy: -1.938 local terms energy: -478.917376 where: bonds (distance) C4'-P energy: -81.360 bonds (distance) P-C4' energy: -84.116 flat angles C4'-P-C4' energy: -94.076 flat angles P-C4'-P energy: -69.107 tors. eta vs tors. theta energy: -150.259 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1875.707948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.707948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.107948 (E_RNA) where: Base-Base interactions energy: -1076.423 where: short stacking energy: -457.337 Base-Backbone interact. energy: -2.054 local terms energy: -496.630703 where: bonds (distance) C4'-P energy: -92.749 bonds (distance) P-C4' energy: -82.171 flat angles C4'-P-C4' energy: -98.899 flat angles P-C4'-P energy: -75.620 tors. eta vs tors. theta energy: -147.193 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1864.977144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.977144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.377144 (E_RNA) where: Base-Base interactions energy: -1076.034 where: short stacking energy: -457.654 Base-Backbone interact. energy: -1.332 local terms energy: -496.011531 where: bonds (distance) C4'-P energy: -78.301 bonds (distance) P-C4' energy: -87.637 flat angles C4'-P-C4' energy: -106.560 flat angles P-C4'-P energy: -75.439 tors. eta vs tors. theta energy: -148.074 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1726.240474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.240474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.440474 (E_RNA) where: Base-Base interactions energy: -1015.399 where: short stacking energy: -424.043 Base-Backbone interact. energy: -3.066 local terms energy: -444.975233 where: bonds (distance) C4'-P energy: -75.308 bonds (distance) P-C4' energy: -76.892 flat angles C4'-P-C4' energy: -99.812 flat angles P-C4'-P energy: -64.694 tors. eta vs tors. theta energy: -128.269 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1710.116357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.116357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.916357 (E_RNA) where: Base-Base interactions energy: -983.852 where: short stacking energy: -411.913 Base-Backbone interact. energy: -1.099 local terms energy: -429.965189 where: bonds (distance) C4'-P energy: -80.213 bonds (distance) P-C4' energy: -67.455 flat angles C4'-P-C4' energy: -84.986 flat angles P-C4'-P energy: -50.843 tors. eta vs tors. theta energy: -146.468 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1655.773946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.773946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.773946 (E_RNA) where: Base-Base interactions energy: -927.661 where: short stacking energy: -378.815 Base-Backbone interact. energy: 4.840 local terms energy: -444.953596 where: bonds (distance) C4'-P energy: -69.808 bonds (distance) P-C4' energy: -84.709 flat angles C4'-P-C4' energy: -87.062 flat angles P-C4'-P energy: -69.733 tors. eta vs tors. theta energy: -133.642 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1480.282147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.282147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.082147 (E_RNA) where: Base-Base interactions energy: -827.524 where: short stacking energy: -307.839 Base-Backbone interact. energy: 0.630 local terms energy: -385.187856 where: bonds (distance) C4'-P energy: -65.791 bonds (distance) P-C4' energy: -82.000 flat angles C4'-P-C4' energy: -83.409 flat angles P-C4'-P energy: -53.197 tors. eta vs tors. theta energy: -100.791 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1480.943562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.943562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.543562 (E_RNA) where: Base-Base interactions energy: -836.207 where: short stacking energy: -325.776 Base-Backbone interact. energy: 3.205 local terms energy: -372.541965 where: bonds (distance) C4'-P energy: -74.697 bonds (distance) P-C4' energy: -60.082 flat angles C4'-P-C4' energy: -67.338 flat angles P-C4'-P energy: -58.658 tors. eta vs tors. theta energy: -111.767 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1332.027792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.027792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.827792 (E_RNA) where: Base-Base interactions energy: -716.231 where: short stacking energy: -300.496 Base-Backbone interact. energy: -2.133 local terms energy: -354.462965 where: bonds (distance) C4'-P energy: -62.973 bonds (distance) P-C4' energy: -73.187 flat angles C4'-P-C4' energy: -75.010 flat angles P-C4'-P energy: -61.454 tors. eta vs tors. theta energy: -81.840 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1300.803341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.803341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.803341 (E_RNA) where: Base-Base interactions energy: -708.469 where: short stacking energy: -290.500 Base-Backbone interact. energy: -0.419 local terms energy: -330.915395 where: bonds (distance) C4'-P energy: -68.497 bonds (distance) P-C4' energy: -68.855 flat angles C4'-P-C4' energy: -62.308 flat angles P-C4'-P energy: -49.372 tors. eta vs tors. theta energy: -81.884 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1920.608746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.608746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.608746 (E_RNA) where: Base-Base interactions energy: -1123.815 where: short stacking energy: -474.421 Base-Backbone interact. energy: 4.149 local terms energy: -494.943496 where: bonds (distance) C4'-P energy: -93.978 bonds (distance) P-C4' energy: -85.477 flat angles C4'-P-C4' energy: -97.590 flat angles P-C4'-P energy: -64.858 tors. eta vs tors. theta energy: -153.041 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1851.448793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.448793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.848793 (E_RNA) where: Base-Base interactions energy: -1076.652 where: short stacking energy: -463.010 Base-Backbone interact. energy: -1.408 local terms energy: -481.788092 where: bonds (distance) C4'-P energy: -87.144 bonds (distance) P-C4' energy: -89.433 flat angles C4'-P-C4' energy: -97.536 flat angles P-C4'-P energy: -65.588 tors. eta vs tors. theta energy: -142.088 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1858.447124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.447124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.247124 (E_RNA) where: Base-Base interactions energy: -1069.002 where: short stacking energy: -450.907 Base-Backbone interact. energy: -1.298 local terms energy: -492.946905 where: bonds (distance) C4'-P energy: -86.732 bonds (distance) P-C4' energy: -83.903 flat angles C4'-P-C4' energy: -96.920 flat angles P-C4'-P energy: -68.120 tors. eta vs tors. theta energy: -157.272 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1706.137666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.137666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.737666 (E_RNA) where: Base-Base interactions energy: -1003.887 where: short stacking energy: -401.068 Base-Backbone interact. energy: -1.251 local terms energy: -434.599585 where: bonds (distance) C4'-P energy: -77.246 bonds (distance) P-C4' energy: -74.547 flat angles C4'-P-C4' energy: -86.937 flat angles P-C4'-P energy: -65.133 tors. eta vs tors. theta energy: -130.737 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1726.630948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.630948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.030948 (E_RNA) where: Base-Base interactions energy: -967.711 where: short stacking energy: -399.919 Base-Backbone interact. energy: 0.194 local terms energy: -458.514054 where: bonds (distance) C4'-P energy: -71.018 bonds (distance) P-C4' energy: -95.525 flat angles C4'-P-C4' energy: -100.334 flat angles P-C4'-P energy: -44.705 tors. eta vs tors. theta energy: -146.932 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1670.229607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.229607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.429607 (E_RNA) where: Base-Base interactions energy: -958.664 where: short stacking energy: -395.949 Base-Backbone interact. energy: 3.323 local terms energy: -443.088446 where: bonds (distance) C4'-P energy: -78.808 bonds (distance) P-C4' energy: -79.656 flat angles C4'-P-C4' energy: -87.852 flat angles P-C4'-P energy: -61.337 tors. eta vs tors. theta energy: -135.435 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1549.618612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.618612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.418612 (E_RNA) where: Base-Base interactions energy: -866.881 where: short stacking energy: -350.931 Base-Backbone interact. energy: -0.317 local terms energy: -396.220346 where: bonds (distance) C4'-P energy: -69.343 bonds (distance) P-C4' energy: -84.121 flat angles C4'-P-C4' energy: -74.170 flat angles P-C4'-P energy: -45.054 tors. eta vs tors. theta energy: -123.532 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1432.007564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.007564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.407564 (E_RNA) where: Base-Base interactions energy: -821.976 where: short stacking energy: -327.369 Base-Backbone interact. energy: -0.059 local terms energy: -354.372704 where: bonds (distance) C4'-P energy: -63.144 bonds (distance) P-C4' energy: -71.444 flat angles C4'-P-C4' energy: -73.009 flat angles P-C4'-P energy: -44.585 tors. eta vs tors. theta energy: -102.191 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1318.353804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.353804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.153804 (E_RNA) where: Base-Base interactions energy: -708.605 where: short stacking energy: -297.936 Base-Backbone interact. energy: -0.104 local terms energy: -341.445244 where: bonds (distance) C4'-P energy: -70.097 bonds (distance) P-C4' energy: -75.244 flat angles C4'-P-C4' energy: -71.317 flat angles P-C4'-P energy: -48.365 tors. eta vs tors. theta energy: -76.422 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1321.109440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.109440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.309440 (E_RNA) where: Base-Base interactions energy: -717.890 where: short stacking energy: -284.705 Base-Backbone interact. energy: 5.374 local terms energy: -354.793921 where: bonds (distance) C4'-P energy: -76.905 bonds (distance) P-C4' energy: -59.113 flat angles C4'-P-C4' energy: -77.746 flat angles P-C4'-P energy: -58.070 tors. eta vs tors. theta energy: -82.959 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1924.554180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.554180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.754180 (E_RNA) where: Base-Base interactions energy: -1107.536 where: short stacking energy: -467.709 Base-Backbone interact. energy: -3.474 local terms energy: -505.743920 where: bonds (distance) C4'-P energy: -92.352 bonds (distance) P-C4' energy: -86.422 flat angles C4'-P-C4' energy: -100.262 flat angles P-C4'-P energy: -74.237 tors. eta vs tors. theta energy: -152.470 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1869.736903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.736903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.336903 (E_RNA) where: Base-Base interactions energy: -1101.583 where: short stacking energy: -436.600 Base-Backbone interact. energy: -0.463 local terms energy: -474.290776 where: bonds (distance) C4'-P energy: -89.510 bonds (distance) P-C4' energy: -83.038 flat angles C4'-P-C4' energy: -87.393 flat angles P-C4'-P energy: -65.014 tors. eta vs tors. theta energy: -149.336 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1855.099355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.099355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.099355 (E_RNA) where: Base-Base interactions energy: -1076.157 where: short stacking energy: -470.062 Base-Backbone interact. energy: 5.555 local terms energy: -496.497436 where: bonds (distance) C4'-P energy: -91.996 bonds (distance) P-C4' energy: -75.204 flat angles C4'-P-C4' energy: -97.213 flat angles P-C4'-P energy: -77.448 tors. eta vs tors. theta energy: -154.635 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1731.199773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.199773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.599773 (E_RNA) where: Base-Base interactions energy: -1035.176 where: short stacking energy: -420.499 Base-Backbone interact. energy: -1.905 local terms energy: -447.518863 where: bonds (distance) C4'-P energy: -82.002 bonds (distance) P-C4' energy: -75.399 flat angles C4'-P-C4' energy: -96.002 flat angles P-C4'-P energy: -65.170 tors. eta vs tors. theta energy: -128.945 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1705.856116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.856116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.256116 (E_RNA) where: Base-Base interactions energy: -967.868 where: short stacking energy: -400.620 Base-Backbone interact. energy: 1.870 local terms energy: -448.257544 where: bonds (distance) C4'-P energy: -75.267 bonds (distance) P-C4' energy: -79.146 flat angles C4'-P-C4' energy: -89.414 flat angles P-C4'-P energy: -69.008 tors. eta vs tors. theta energy: -135.422 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1693.908349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.908349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.708349 (E_RNA) where: Base-Base interactions energy: -964.834 where: short stacking energy: -409.620 Base-Backbone interact. energy: 2.734 local terms energy: -436.608885 where: bonds (distance) C4'-P energy: -83.227 bonds (distance) P-C4' energy: -74.745 flat angles C4'-P-C4' energy: -79.172 flat angles P-C4'-P energy: -66.837 tors. eta vs tors. theta energy: -132.628 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1541.655796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.655796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.855796 (E_RNA) where: Base-Base interactions energy: -844.939 where: short stacking energy: -328.422 Base-Backbone interact. energy: 3.361 local terms energy: -419.277828 where: bonds (distance) C4'-P energy: -87.828 bonds (distance) P-C4' energy: -89.177 flat angles C4'-P-C4' energy: -78.688 flat angles P-C4'-P energy: -63.560 tors. eta vs tors. theta energy: -100.024 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1471.901449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.901449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.501449 (E_RNA) where: Base-Base interactions energy: -804.559 where: short stacking energy: -319.106 Base-Backbone interact. energy: -1.274 local terms energy: -408.668902 where: bonds (distance) C4'-P energy: -74.793 bonds (distance) P-C4' energy: -76.549 flat angles C4'-P-C4' energy: -85.106 flat angles P-C4'-P energy: -59.401 tors. eta vs tors. theta energy: -112.820 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1336.803640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.803640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.603640 (E_RNA) where: Base-Base interactions energy: -721.154 where: short stacking energy: -302.334 Base-Backbone interact. energy: 1.305 local terms energy: -357.755438 where: bonds (distance) C4'-P energy: -81.078 bonds (distance) P-C4' energy: -73.312 flat angles C4'-P-C4' energy: -63.233 flat angles P-C4'-P energy: -54.047 tors. eta vs tors. theta energy: -86.085 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1294.664950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.664950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.064950 (E_RNA) where: Base-Base interactions energy: -701.051 where: short stacking energy: -282.478 Base-Backbone interact. energy: 2.510 local terms energy: -340.524104 where: bonds (distance) C4'-P energy: -68.467 bonds (distance) P-C4' energy: -71.675 flat angles C4'-P-C4' energy: -81.784 flat angles P-C4'-P energy: -47.586 tors. eta vs tors. theta energy: -71.013 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1906.448876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.448876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.048876 (E_RNA) where: Base-Base interactions energy: -1089.522 where: short stacking energy: -465.116 Base-Backbone interact. energy: -1.831 local terms energy: -521.695595 where: bonds (distance) C4'-P energy: -85.457 bonds (distance) P-C4' energy: -99.172 flat angles C4'-P-C4' energy: -111.385 flat angles P-C4'-P energy: -76.989 tors. eta vs tors. theta energy: -148.693 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1869.861715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.861715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.061715 (E_RNA) where: Base-Base interactions energy: -1097.475 where: short stacking energy: -457.101 Base-Backbone interact. energy: 0.664 local terms energy: -483.251161 where: bonds (distance) C4'-P energy: -84.144 bonds (distance) P-C4' energy: -70.044 flat angles C4'-P-C4' energy: -109.835 flat angles P-C4'-P energy: -65.875 tors. eta vs tors. theta energy: -153.354 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1862.520574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.520574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.920574 (E_RNA) where: Base-Base interactions energy: -1087.203 where: short stacking energy: -468.967 Base-Backbone interact. energy: -0.582 local terms energy: -492.135703 where: bonds (distance) C4'-P energy: -83.795 bonds (distance) P-C4' energy: -78.784 flat angles C4'-P-C4' energy: -102.583 flat angles P-C4'-P energy: -70.440 tors. eta vs tors. theta energy: -156.534 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1703.459960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.459960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.259960 (E_RNA) where: Base-Base interactions energy: -996.421 where: short stacking energy: -404.846 Base-Backbone interact. energy: -3.515 local terms energy: -444.323525 where: bonds (distance) C4'-P energy: -67.608 bonds (distance) P-C4' energy: -93.685 flat angles C4'-P-C4' energy: -89.535 flat angles P-C4'-P energy: -65.612 tors. eta vs tors. theta energy: -127.883 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1719.892963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.892963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.292963 (E_RNA) where: Base-Base interactions energy: -971.502 where: short stacking energy: -412.010 Base-Backbone interact. energy: 1.239 local terms energy: -458.029750 where: bonds (distance) C4'-P energy: -85.106 bonds (distance) P-C4' energy: -82.152 flat angles C4'-P-C4' energy: -98.438 flat angles P-C4'-P energy: -56.909 tors. eta vs tors. theta energy: -135.424 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1718.855045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.855045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.255045 (E_RNA) where: Base-Base interactions energy: -967.390 where: short stacking energy: -406.304 Base-Backbone interact. energy: -0.908 local terms energy: -449.956588 where: bonds (distance) C4'-P energy: -57.772 bonds (distance) P-C4' energy: -75.090 flat angles C4'-P-C4' energy: -95.124 flat angles P-C4'-P energy: -69.720 tors. eta vs tors. theta energy: -152.251 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1574.994370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.994370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.794370 (E_RNA) where: Base-Base interactions energy: -869.244 where: short stacking energy: -348.231 Base-Backbone interact. energy: -0.023 local terms energy: -410.527249 where: bonds (distance) C4'-P energy: -73.005 bonds (distance) P-C4' energy: -80.319 flat angles C4'-P-C4' energy: -82.664 flat angles P-C4'-P energy: -60.886 tors. eta vs tors. theta energy: -113.653 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1482.201635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.201635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.601635 (E_RNA) where: Base-Base interactions energy: -839.332 where: short stacking energy: -334.433 Base-Backbone interact. energy: -0.648 local terms energy: -377.621178 where: bonds (distance) C4'-P energy: -70.565 bonds (distance) P-C4' energy: -77.936 flat angles C4'-P-C4' energy: -80.761 flat angles P-C4'-P energy: -40.198 tors. eta vs tors. theta energy: -108.161 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1386.668929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.668929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.668929 (E_RNA) where: Base-Base interactions energy: -780.763 where: short stacking energy: -327.254 Base-Backbone interact. energy: 5.086 local terms energy: -358.991773 where: bonds (distance) C4'-P energy: -70.907 bonds (distance) P-C4' energy: -61.102 flat angles C4'-P-C4' energy: -84.058 flat angles P-C4'-P energy: -46.894 tors. eta vs tors. theta energy: -96.030 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1267.939486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.939486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.739486 (E_RNA) where: Base-Base interactions energy: -697.752 where: short stacking energy: -273.023 Base-Backbone interact. energy: 0.352 local terms energy: -311.340356 where: bonds (distance) C4'-P energy: -56.678 bonds (distance) P-C4' energy: -60.168 flat angles C4'-P-C4' energy: -79.457 flat angles P-C4'-P energy: -41.069 tors. eta vs tors. theta energy: -73.968 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1906.242711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.242711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.842711 (E_RNA) where: Base-Base interactions energy: -1080.255 where: short stacking energy: -458.574 Base-Backbone interact. energy: -1.771 local terms energy: -521.817038 where: bonds (distance) C4'-P energy: -97.004 bonds (distance) P-C4' energy: -95.162 flat angles C4'-P-C4' energy: -105.778 flat angles P-C4'-P energy: -75.098 tors. eta vs tors. theta energy: -148.774 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1895.390538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.390538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.790538 (E_RNA) where: Base-Base interactions energy: -1091.186 where: short stacking energy: -462.300 Base-Backbone interact. energy: 2.247 local terms energy: -505.851672 where: bonds (distance) C4'-P energy: -72.532 bonds (distance) P-C4' energy: -86.858 flat angles C4'-P-C4' energy: -111.011 flat angles P-C4'-P energy: -75.208 tors. eta vs tors. theta energy: -160.243 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1835.771433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.771433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.771433 (E_RNA) where: Base-Base interactions energy: -1049.033 where: short stacking energy: -435.038 Base-Backbone interact. energy: -2.554 local terms energy: -487.184263 where: bonds (distance) C4'-P energy: -87.771 bonds (distance) P-C4' energy: -73.660 flat angles C4'-P-C4' energy: -103.241 flat angles P-C4'-P energy: -68.577 tors. eta vs tors. theta energy: -153.935 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1761.711863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.711863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.511863 (E_RNA) where: Base-Base interactions energy: -1032.296 where: short stacking energy: -438.791 Base-Backbone interact. energy: -0.694 local terms energy: -442.521590 where: bonds (distance) C4'-P energy: -71.033 bonds (distance) P-C4' energy: -87.489 flat angles C4'-P-C4' energy: -90.516 flat angles P-C4'-P energy: -56.499 tors. eta vs tors. theta energy: -136.985 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1679.821937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.821937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.021937 (E_RNA) where: Base-Base interactions energy: -1006.177 where: short stacking energy: -397.094 Base-Backbone interact. energy: 1.729 local terms energy: -412.574339 where: bonds (distance) C4'-P energy: -64.814 bonds (distance) P-C4' energy: -77.963 flat angles C4'-P-C4' energy: -81.003 flat angles P-C4'-P energy: -58.033 tors. eta vs tors. theta energy: -130.760 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1734.558660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.558660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.958660 (E_RNA) where: Base-Base interactions energy: -986.769 where: short stacking energy: -416.064 Base-Backbone interact. energy: -1.452 local terms energy: -445.738310 where: bonds (distance) C4'-P energy: -64.351 bonds (distance) P-C4' energy: -56.583 flat angles C4'-P-C4' energy: -102.833 flat angles P-C4'-P energy: -71.480 tors. eta vs tors. theta energy: -150.492 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1571.328892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.328892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.728892 (E_RNA) where: Base-Base interactions energy: -889.096 where: short stacking energy: -353.228 Base-Backbone interact. energy: -0.270 local terms energy: -399.363552 where: bonds (distance) C4'-P energy: -72.770 bonds (distance) P-C4' energy: -72.182 flat angles C4'-P-C4' energy: -92.949 flat angles P-C4'-P energy: -50.886 tors. eta vs tors. theta energy: -110.576 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1436.157925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.157925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.957925 (E_RNA) where: Base-Base interactions energy: -840.131 where: short stacking energy: -309.448 Base-Backbone interact. energy: 0.096 local terms energy: -336.923550 where: bonds (distance) C4'-P energy: -65.014 bonds (distance) P-C4' energy: -69.023 flat angles C4'-P-C4' energy: -63.244 flat angles P-C4'-P energy: -44.224 tors. eta vs tors. theta energy: -95.418 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1323.892516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.892516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.892516 (E_RNA) where: Base-Base interactions energy: -693.706 where: short stacking energy: -271.667 Base-Backbone interact. energy: 0.645 local terms energy: -351.831422 where: bonds (distance) C4'-P energy: -58.301 bonds (distance) P-C4' energy: -68.054 flat angles C4'-P-C4' energy: -77.672 flat angles P-C4'-P energy: -62.902 tors. eta vs tors. theta energy: -84.902 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1296.750458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.750458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.150458 (E_RNA) where: Base-Base interactions energy: -693.882 where: short stacking energy: -281.140 Base-Backbone interact. energy: -0.186 local terms energy: -338.082280 where: bonds (distance) C4'-P energy: -76.281 bonds (distance) P-C4' energy: -74.572 flat angles C4'-P-C4' energy: -76.893 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -77.056 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1907.658564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.658564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.858564 (E_RNA) where: Base-Base interactions energy: -1100.430 where: short stacking energy: -469.531 Base-Backbone interact. energy: 1.907 local terms energy: -510.335336 where: bonds (distance) C4'-P energy: -97.401 bonds (distance) P-C4' energy: -91.722 flat angles C4'-P-C4' energy: -98.517 flat angles P-C4'-P energy: -70.064 tors. eta vs tors. theta energy: -152.631 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1865.989764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.989764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.189764 (E_RNA) where: Base-Base interactions energy: -1062.005 where: short stacking energy: -460.381 Base-Backbone interact. energy: -0.657 local terms energy: -504.527249 where: bonds (distance) C4'-P energy: -84.575 bonds (distance) P-C4' energy: -93.844 flat angles C4'-P-C4' energy: -104.878 flat angles P-C4'-P energy: -71.358 tors. eta vs tors. theta energy: -149.872 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1825.570749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.570749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.970749 (E_RNA) where: Base-Base interactions energy: -1070.464 where: short stacking energy: -440.034 Base-Backbone interact. energy: 1.289 local terms energy: -464.794834 where: bonds (distance) C4'-P energy: -72.726 bonds (distance) P-C4' energy: -80.742 flat angles C4'-P-C4' energy: -90.289 flat angles P-C4'-P energy: -68.560 tors. eta vs tors. theta energy: -152.478 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1741.369449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.369449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.169449 (E_RNA) where: Base-Base interactions energy: -991.098 where: short stacking energy: -424.547 Base-Backbone interact. energy: -1.497 local terms energy: -453.574628 where: bonds (distance) C4'-P energy: -79.982 bonds (distance) P-C4' energy: -75.084 flat angles C4'-P-C4' energy: -100.701 flat angles P-C4'-P energy: -60.612 tors. eta vs tors. theta energy: -137.195 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1781.667273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.667273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.467273 (E_RNA) where: Base-Base interactions energy: -1035.899 where: short stacking energy: -426.509 Base-Backbone interact. energy: -0.228 local terms energy: -450.340569 where: bonds (distance) C4'-P energy: -79.543 bonds (distance) P-C4' energy: -73.602 flat angles C4'-P-C4' energy: -96.063 flat angles P-C4'-P energy: -49.824 tors. eta vs tors. theta energy: -151.308 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1638.196480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.196480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.596480 (E_RNA) where: Base-Base interactions energy: -967.197 where: short stacking energy: -398.551 Base-Backbone interact. energy: -0.719 local terms energy: -414.680868 where: bonds (distance) C4'-P energy: -75.251 bonds (distance) P-C4' energy: -78.000 flat angles C4'-P-C4' energy: -70.514 flat angles P-C4'-P energy: -58.785 tors. eta vs tors. theta energy: -132.131 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1602.661314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.661314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.261314 (E_RNA) where: Base-Base interactions energy: -897.990 where: short stacking energy: -373.473 Base-Backbone interact. energy: -2.016 local terms energy: -427.255399 where: bonds (distance) C4'-P energy: -74.819 bonds (distance) P-C4' energy: -74.681 flat angles C4'-P-C4' energy: -80.026 flat angles P-C4'-P energy: -68.908 tors. eta vs tors. theta energy: -128.822 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1441.883998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.883998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.883998 (E_RNA) where: Base-Base interactions energy: -804.759 where: short stacking energy: -330.962 Base-Backbone interact. energy: 3.477 local terms energy: -370.602165 where: bonds (distance) C4'-P energy: -71.162 bonds (distance) P-C4' energy: -75.597 flat angles C4'-P-C4' energy: -82.364 flat angles P-C4'-P energy: -51.016 tors. eta vs tors. theta energy: -90.463 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1357.982081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.982081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.182081 (E_RNA) where: Base-Base interactions energy: -753.598 where: short stacking energy: -299.899 Base-Backbone interact. energy: 3.325 local terms energy: -344.908564 where: bonds (distance) C4'-P energy: -63.171 bonds (distance) P-C4' energy: -75.736 flat angles C4'-P-C4' energy: -68.812 flat angles P-C4'-P energy: -40.844 tors. eta vs tors. theta energy: -96.346 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1302.337163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.337163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.737163 (E_RNA) where: Base-Base interactions energy: -726.818 where: short stacking energy: -283.952 Base-Backbone interact. energy: -1.659 local terms energy: -336.260239 where: bonds (distance) C4'-P energy: -67.636 bonds (distance) P-C4' energy: -57.682 flat angles C4'-P-C4' energy: -75.949 flat angles P-C4'-P energy: -41.551 tors. eta vs tors. theta energy: -93.442 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1914.569554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.569554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.569554 (E_RNA) where: Base-Base interactions energy: -1105.972 where: short stacking energy: -456.175 Base-Backbone interact. energy: -1.944 local terms energy: -509.653558 where: bonds (distance) C4'-P energy: -79.978 bonds (distance) P-C4' energy: -94.596 flat angles C4'-P-C4' energy: -107.213 flat angles P-C4'-P energy: -75.576 tors. eta vs tors. theta energy: -152.290 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1847.059554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.059554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.259554 (E_RNA) where: Base-Base interactions energy: -1092.831 where: short stacking energy: -460.276 Base-Backbone interact. energy: 1.080 local terms energy: -465.508503 where: bonds (distance) C4'-P energy: -73.709 bonds (distance) P-C4' energy: -84.195 flat angles C4'-P-C4' energy: -96.911 flat angles P-C4'-P energy: -61.570 tors. eta vs tors. theta energy: -149.123 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1850.933015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.933015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.333015 (E_RNA) where: Base-Base interactions energy: -1058.426 where: short stacking energy: -444.753 Base-Backbone interact. energy: -1.826 local terms energy: -499.081475 where: bonds (distance) C4'-P energy: -79.324 bonds (distance) P-C4' energy: -86.839 flat angles C4'-P-C4' energy: -100.968 flat angles P-C4'-P energy: -78.492 tors. eta vs tors. theta energy: -153.458 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1798.902041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.902041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.702041 (E_RNA) where: Base-Base interactions energy: -1024.548 where: short stacking energy: -428.327 Base-Backbone interact. energy: -1.470 local terms energy: -459.683946 where: bonds (distance) C4'-P energy: -70.861 bonds (distance) P-C4' energy: -80.704 flat angles C4'-P-C4' energy: -99.884 flat angles P-C4'-P energy: -62.126 tors. eta vs tors. theta energy: -146.109 Dist. restrs. and SS energy: -313.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1750.265132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.265132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.265132 (E_RNA) where: Base-Base interactions energy: -991.930 where: short stacking energy: -396.414 Base-Backbone interact. energy: 2.576 local terms energy: -463.910326 where: bonds (distance) C4'-P energy: -78.403 bonds (distance) P-C4' energy: -91.893 flat angles C4'-P-C4' energy: -99.812 flat angles P-C4'-P energy: -54.098 tors. eta vs tors. theta energy: -139.704 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1614.433479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.433479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.833479 (E_RNA) where: Base-Base interactions energy: -926.624 where: short stacking energy: -387.114 Base-Backbone interact. energy: -0.139 local terms energy: -414.070290 where: bonds (distance) C4'-P energy: -73.975 bonds (distance) P-C4' energy: -78.457 flat angles C4'-P-C4' energy: -88.621 flat angles P-C4'-P energy: -43.937 tors. eta vs tors. theta energy: -129.079 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1573.654930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.654930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.854930 (E_RNA) where: Base-Base interactions energy: -936.289 where: short stacking energy: -389.890 Base-Backbone interact. energy: -1.067 local terms energy: -391.498615 where: bonds (distance) C4'-P energy: -62.952 bonds (distance) P-C4' energy: -70.302 flat angles C4'-P-C4' energy: -85.036 flat angles P-C4'-P energy: -61.114 tors. eta vs tors. theta energy: -112.094 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1473.525448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.525448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.925448 (E_RNA) where: Base-Base interactions energy: -835.753 where: short stacking energy: -338.883 Base-Backbone interact. energy: 1.927 local terms energy: -375.098735 where: bonds (distance) C4'-P energy: -87.160 bonds (distance) P-C4' energy: -70.850 flat angles C4'-P-C4' energy: -69.138 flat angles P-C4'-P energy: -52.855 tors. eta vs tors. theta energy: -95.095 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1314.221479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.221479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.221479 (E_RNA) where: Base-Base interactions energy: -726.541 where: short stacking energy: -294.659 Base-Backbone interact. energy: 1.548 local terms energy: -328.228650 where: bonds (distance) C4'-P energy: -58.185 bonds (distance) P-C4' energy: -59.980 flat angles C4'-P-C4' energy: -79.215 flat angles P-C4'-P energy: -47.684 tors. eta vs tors. theta energy: -83.165 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1316.499396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.499396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.299396 (E_RNA) where: Base-Base interactions energy: -720.421 where: short stacking energy: -276.078 Base-Backbone interact. energy: -1.633 local terms energy: -344.245504 where: bonds (distance) C4'-P energy: -62.402 bonds (distance) P-C4' energy: -81.315 flat angles C4'-P-C4' energy: -63.031 flat angles P-C4'-P energy: -44.737 tors. eta vs tors. theta energy: -92.761 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1863.435414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.435414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.635414 (E_RNA) where: Base-Base interactions energy: -1080.181 where: short stacking energy: -451.037 Base-Backbone interact. energy: -1.860 local terms energy: -482.594337 where: bonds (distance) C4'-P energy: -83.263 bonds (distance) P-C4' energy: -84.247 flat angles C4'-P-C4' energy: -98.684 flat angles P-C4'-P energy: -67.769 tors. eta vs tors. theta energy: -148.631 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1883.758127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.758127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.158127 (E_RNA) where: Base-Base interactions energy: -1087.955 where: short stacking energy: -462.639 Base-Backbone interact. energy: 1.039 local terms energy: -496.242686 where: bonds (distance) C4'-P energy: -84.707 bonds (distance) P-C4' energy: -86.364 flat angles C4'-P-C4' energy: -102.936 flat angles P-C4'-P energy: -71.469 tors. eta vs tors. theta energy: -150.767 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1859.166701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.166701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.366701 (E_RNA) where: Base-Base interactions energy: -1069.747 where: short stacking energy: -454.036 Base-Backbone interact. energy: -0.929 local terms energy: -489.690746 where: bonds (distance) C4'-P energy: -87.933 bonds (distance) P-C4' energy: -93.823 flat angles C4'-P-C4' energy: -94.803 flat angles P-C4'-P energy: -53.601 tors. eta vs tors. theta energy: -159.530 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1796.542594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.542594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.942594 (E_RNA) where: Base-Base interactions energy: -1035.783 where: short stacking energy: -428.732 Base-Backbone interact. energy: -0.706 local terms energy: -459.453452 where: bonds (distance) C4'-P energy: -82.730 bonds (distance) P-C4' energy: -73.465 flat angles C4'-P-C4' energy: -90.060 flat angles P-C4'-P energy: -68.856 tors. eta vs tors. theta energy: -144.342 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1718.955089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.955089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.355089 (E_RNA) where: Base-Base interactions energy: -967.012 where: short stacking energy: -403.362 Base-Backbone interact. energy: -4.004 local terms energy: -447.338995 where: bonds (distance) C4'-P energy: -81.035 bonds (distance) P-C4' energy: -83.367 flat angles C4'-P-C4' energy: -85.540 flat angles P-C4'-P energy: -56.244 tors. eta vs tors. theta energy: -141.152 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1629.946850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.946850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.946850 (E_RNA) where: Base-Base interactions energy: -901.205 where: short stacking energy: -366.997 Base-Backbone interact. energy: -0.392 local terms energy: -431.349710 where: bonds (distance) C4'-P energy: -61.380 bonds (distance) P-C4' energy: -97.091 flat angles C4'-P-C4' energy: -87.973 flat angles P-C4'-P energy: -66.406 tors. eta vs tors. theta energy: -118.500 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1662.478847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.478847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.478847 (E_RNA) where: Base-Base interactions energy: -989.958 where: short stacking energy: -406.895 Base-Backbone interact. energy: -2.563 local terms energy: -426.957395 where: bonds (distance) C4'-P energy: -76.011 bonds (distance) P-C4' energy: -79.703 flat angles C4'-P-C4' energy: -95.556 flat angles P-C4'-P energy: -51.735 tors. eta vs tors. theta energy: -123.952 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1441.289650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.289650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.089650 (E_RNA) where: Base-Base interactions energy: -821.368 where: short stacking energy: -312.808 Base-Backbone interact. energy: 0.564 local terms energy: -361.286062 where: bonds (distance) C4'-P energy: -65.255 bonds (distance) P-C4' energy: -70.426 flat angles C4'-P-C4' energy: -79.642 flat angles P-C4'-P energy: -51.204 tors. eta vs tors. theta energy: -94.759 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1217.849412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.849412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.249412 (E_RNA) where: Base-Base interactions energy: -662.187 where: short stacking energy: -275.474 Base-Backbone interact. energy: 0.072 local terms energy: -336.133651 where: bonds (distance) C4'-P energy: -63.545 bonds (distance) P-C4' energy: -84.050 flat angles C4'-P-C4' energy: -75.104 flat angles P-C4'-P energy: -43.915 tors. eta vs tors. theta energy: -69.520 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1221.188521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.188521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.588521 (E_RNA) where: Base-Base interactions energy: -647.539 where: short stacking energy: -246.132 Base-Backbone interact. energy: -2.326 local terms energy: -324.724033 where: bonds (distance) C4'-P energy: -73.942 bonds (distance) P-C4' energy: -73.699 flat angles C4'-P-C4' energy: -77.235 flat angles P-C4'-P energy: -45.307 tors. eta vs tors. theta energy: -54.541 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1896.028335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.028335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.628335 (E_RNA) where: Base-Base interactions energy: -1091.477 where: short stacking energy: -467.450 Base-Backbone interact. energy: 0.401 local terms energy: -511.552702 where: bonds (distance) C4'-P energy: -83.011 bonds (distance) P-C4' energy: -99.727 flat angles C4'-P-C4' energy: -110.184 flat angles P-C4'-P energy: -74.023 tors. eta vs tors. theta energy: -144.609 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1894.218167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.218167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.818167 (E_RNA) where: Base-Base interactions energy: -1077.205 where: short stacking energy: -457.251 Base-Backbone interact. energy: -0.897 local terms energy: -513.716651 where: bonds (distance) C4'-P energy: -88.029 bonds (distance) P-C4' energy: -95.697 flat angles C4'-P-C4' energy: -106.102 flat angles P-C4'-P energy: -72.870 tors. eta vs tors. theta energy: -151.017 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1813.586778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.586778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.786778 (E_RNA) where: Base-Base interactions energy: -1040.364 where: short stacking energy: -435.058 Base-Backbone interact. energy: 1.126 local terms energy: -484.549068 where: bonds (distance) C4'-P energy: -83.018 bonds (distance) P-C4' energy: -87.261 flat angles C4'-P-C4' energy: -95.897 flat angles P-C4'-P energy: -74.468 tors. eta vs tors. theta energy: -143.906 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1806.063375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.063375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.663375 (E_RNA) where: Base-Base interactions energy: -1041.872 where: short stacking energy: -437.868 Base-Backbone interact. energy: 3.429 local terms energy: -456.220021 where: bonds (distance) C4'-P energy: -81.708 bonds (distance) P-C4' energy: -71.934 flat angles C4'-P-C4' energy: -95.171 flat angles P-C4'-P energy: -55.411 tors. eta vs tors. theta energy: -151.996 Dist. restrs. and SS energy: -311.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1706.539033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.539033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.539033 (E_RNA) where: Base-Base interactions energy: -1002.549 where: short stacking energy: -421.187 Base-Backbone interact. energy: -1.852 local terms energy: -432.137905 where: bonds (distance) C4'-P energy: -84.153 bonds (distance) P-C4' energy: -82.549 flat angles C4'-P-C4' energy: -80.290 flat angles P-C4'-P energy: -45.205 tors. eta vs tors. theta energy: -139.941 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1597.307260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.307260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.907260 (E_RNA) where: Base-Base interactions energy: -900.282 where: short stacking energy: -370.644 Base-Backbone interact. energy: -0.053 local terms energy: -403.572468 where: bonds (distance) C4'-P energy: -61.400 bonds (distance) P-C4' energy: -86.370 flat angles C4'-P-C4' energy: -84.767 flat angles P-C4'-P energy: -56.389 tors. eta vs tors. theta energy: -114.645 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1565.657055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.657055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.857055 (E_RNA) where: Base-Base interactions energy: -920.229 where: short stacking energy: -388.979 Base-Backbone interact. energy: -2.948 local terms energy: -397.679557 where: bonds (distance) C4'-P energy: -85.620 bonds (distance) P-C4' energy: -77.253 flat angles C4'-P-C4' energy: -89.375 flat angles P-C4'-P energy: -49.480 tors. eta vs tors. theta energy: -95.952 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1444.116705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.116705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.516705 (E_RNA) where: Base-Base interactions energy: -805.389 where: short stacking energy: -326.246 Base-Backbone interact. energy: -2.625 local terms energy: -380.502789 where: bonds (distance) C4'-P energy: -65.398 bonds (distance) P-C4' energy: -65.873 flat angles C4'-P-C4' energy: -85.275 flat angles P-C4'-P energy: -63.205 tors. eta vs tors. theta energy: -100.751 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1259.250482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.250482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.450482 (E_RNA) where: Base-Base interactions energy: -719.078 where: short stacking energy: -256.306 Base-Backbone interact. energy: 1.591 local terms energy: -314.963763 where: bonds (distance) C4'-P energy: -59.455 bonds (distance) P-C4' energy: -67.102 flat angles C4'-P-C4' energy: -75.748 flat angles P-C4'-P energy: -45.211 tors. eta vs tors. theta energy: -67.448 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1230.912045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.912045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.912045 (E_RNA) where: Base-Base interactions energy: -667.255 where: short stacking energy: -264.271 Base-Backbone interact. energy: 1.826 local terms energy: -322.483216 where: bonds (distance) C4'-P energy: -67.378 bonds (distance) P-C4' energy: -68.673 flat angles C4'-P-C4' energy: -77.755 flat angles P-C4'-P energy: -50.930 tors. eta vs tors. theta energy: -57.747 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1932.168645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.168645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.168645 (E_RNA) where: Base-Base interactions energy: -1107.886 where: short stacking energy: -462.874 Base-Backbone interact. energy: 0.604 local terms energy: -536.886697 where: bonds (distance) C4'-P energy: -92.872 bonds (distance) P-C4' energy: -101.396 flat angles C4'-P-C4' energy: -107.110 flat angles P-C4'-P energy: -77.900 tors. eta vs tors. theta energy: -157.609 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1892.900423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.900423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.700423 (E_RNA) where: Base-Base interactions energy: -1093.492 where: short stacking energy: -454.694 Base-Backbone interact. energy: -3.416 local terms energy: -509.791837 where: bonds (distance) C4'-P energy: -85.495 bonds (distance) P-C4' energy: -104.495 flat angles C4'-P-C4' energy: -103.691 flat angles P-C4'-P energy: -69.178 tors. eta vs tors. theta energy: -146.933 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1842.644305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.644305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.844305 (E_RNA) where: Base-Base interactions energy: -1052.315 where: short stacking energy: -455.921 Base-Backbone interact. energy: -0.892 local terms energy: -490.638017 where: bonds (distance) C4'-P energy: -90.356 bonds (distance) P-C4' energy: -76.547 flat angles C4'-P-C4' energy: -94.667 flat angles P-C4'-P energy: -71.360 tors. eta vs tors. theta energy: -157.708 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1792.063027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.063027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.063027 (E_RNA) where: Base-Base interactions energy: -1022.670 where: short stacking energy: -430.518 Base-Backbone interact. energy: -1.348 local terms energy: -471.045382 where: bonds (distance) C4'-P energy: -86.102 bonds (distance) P-C4' energy: -94.360 flat angles C4'-P-C4' energy: -90.151 flat angles P-C4'-P energy: -56.817 tors. eta vs tors. theta energy: -143.616 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1724.630679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.630679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.630679 (E_RNA) where: Base-Base interactions energy: -989.708 where: short stacking energy: -433.516 Base-Backbone interact. energy: 0.177 local terms energy: -456.098936 where: bonds (distance) C4'-P energy: -78.485 bonds (distance) P-C4' energy: -80.470 flat angles C4'-P-C4' energy: -96.894 flat angles P-C4'-P energy: -59.031 tors. eta vs tors. theta energy: -141.219 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1638.182093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.182093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.582093 (E_RNA) where: Base-Base interactions energy: -916.566 where: short stacking energy: -389.729 Base-Backbone interact. energy: 1.020 local terms energy: -422.036187 where: bonds (distance) C4'-P energy: -67.388 bonds (distance) P-C4' energy: -83.981 flat angles C4'-P-C4' energy: -89.286 flat angles P-C4'-P energy: -56.185 tors. eta vs tors. theta energy: -125.195 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1576.606555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.606555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.206555 (E_RNA) where: Base-Base interactions energy: -909.884 where: short stacking energy: -350.075 Base-Backbone interact. energy: -2.213 local terms energy: -398.110185 where: bonds (distance) C4'-P energy: -72.536 bonds (distance) P-C4' energy: -58.075 flat angles C4'-P-C4' energy: -89.293 flat angles P-C4'-P energy: -63.169 tors. eta vs tors. theta energy: -115.038 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1460.759480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.759480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.759480 (E_RNA) where: Base-Base interactions energy: -815.524 where: short stacking energy: -322.885 Base-Backbone interact. energy: -0.927 local terms energy: -383.308536 where: bonds (distance) C4'-P energy: -67.444 bonds (distance) P-C4' energy: -81.923 flat angles C4'-P-C4' energy: -80.445 flat angles P-C4'-P energy: -47.736 tors. eta vs tors. theta energy: -105.760 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1224.282133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.282133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.482133 (E_RNA) where: Base-Base interactions energy: -657.366 where: short stacking energy: -271.006 Base-Backbone interact. energy: -1.883 local terms energy: -320.233164 where: bonds (distance) C4'-P energy: -78.160 bonds (distance) P-C4' energy: -64.906 flat angles C4'-P-C4' energy: -68.971 flat angles P-C4'-P energy: -40.610 tors. eta vs tors. theta energy: -67.586 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1254.792393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.792393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.792393 (E_RNA) where: Base-Base interactions energy: -657.778 where: short stacking energy: -235.727 Base-Backbone interact. energy: 6.163 local terms energy: -360.177811 where: bonds (distance) C4'-P energy: -77.688 bonds (distance) P-C4' energy: -84.945 flat angles C4'-P-C4' energy: -73.920 flat angles P-C4'-P energy: -52.452 tors. eta vs tors. theta energy: -71.174 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1913.253342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.253342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.053342 (E_RNA) where: Base-Base interactions energy: -1102.388 where: short stacking energy: -459.342 Base-Backbone interact. energy: -0.197 local terms energy: -515.468662 where: bonds (distance) C4'-P energy: -87.828 bonds (distance) P-C4' energy: -89.013 flat angles C4'-P-C4' energy: -103.334 flat angles P-C4'-P energy: -75.344 tors. eta vs tors. theta energy: -159.950 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1872.679911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.679911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.079911 (E_RNA) where: Base-Base interactions energy: -1074.862 where: short stacking energy: -463.909 Base-Backbone interact. energy: -0.130 local terms energy: -488.088404 where: bonds (distance) C4'-P energy: -85.868 bonds (distance) P-C4' energy: -80.116 flat angles C4'-P-C4' energy: -105.715 flat angles P-C4'-P energy: -63.562 tors. eta vs tors. theta energy: -152.827 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1825.007266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.007266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.607266 (E_RNA) where: Base-Base interactions energy: -1030.538 where: short stacking energy: -446.076 Base-Backbone interact. energy: -3.086 local terms energy: -488.983760 where: bonds (distance) C4'-P energy: -75.280 bonds (distance) P-C4' energy: -88.296 flat angles C4'-P-C4' energy: -103.863 flat angles P-C4'-P energy: -72.247 tors. eta vs tors. theta energy: -149.298 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1789.223864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.223864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.823864 (E_RNA) where: Base-Base interactions energy: -1048.285 where: short stacking energy: -421.882 Base-Backbone interact. energy: 0.722 local terms energy: -457.260285 where: bonds (distance) C4'-P energy: -86.198 bonds (distance) P-C4' energy: -79.000 flat angles C4'-P-C4' energy: -93.207 flat angles P-C4'-P energy: -63.506 tors. eta vs tors. theta energy: -135.349 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1713.957574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.957574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.957574 (E_RNA) where: Base-Base interactions energy: -990.161 where: short stacking energy: -428.294 Base-Backbone interact. energy: -1.191 local terms energy: -434.605381 where: bonds (distance) C4'-P energy: -65.411 bonds (distance) P-C4' energy: -69.751 flat angles C4'-P-C4' energy: -91.171 flat angles P-C4'-P energy: -65.531 tors. eta vs tors. theta energy: -142.741 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1639.380192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.380192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.580192 (E_RNA) where: Base-Base interactions energy: -923.453 where: short stacking energy: -379.112 Base-Backbone interact. energy: -1.949 local terms energy: -424.177381 where: bonds (distance) C4'-P energy: -70.255 bonds (distance) P-C4' energy: -75.675 flat angles C4'-P-C4' energy: -94.714 flat angles P-C4'-P energy: -53.759 tors. eta vs tors. theta energy: -129.775 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1594.008805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.008805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.808805 (E_RNA) where: Base-Base interactions energy: -913.499 where: short stacking energy: -367.683 Base-Backbone interact. energy: -0.665 local terms energy: -429.644623 where: bonds (distance) C4'-P energy: -78.653 bonds (distance) P-C4' energy: -76.564 flat angles C4'-P-C4' energy: -92.890 flat angles P-C4'-P energy: -57.773 tors. eta vs tors. theta energy: -123.764 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1489.900622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.900622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.700622 (E_RNA) where: Base-Base interactions energy: -814.724 where: short stacking energy: -323.177 Base-Backbone interact. energy: -1.399 local terms energy: -405.577256 where: bonds (distance) C4'-P energy: -74.911 bonds (distance) P-C4' energy: -75.224 flat angles C4'-P-C4' energy: -88.499 flat angles P-C4'-P energy: -66.122 tors. eta vs tors. theta energy: -100.821 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1284.036453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.036453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.636453 (E_RNA) where: Base-Base interactions energy: -710.061 where: short stacking energy: -290.725 Base-Backbone interact. energy: -2.215 local terms energy: -314.360227 where: bonds (distance) C4'-P energy: -56.170 bonds (distance) P-C4' energy: -69.145 flat angles C4'-P-C4' energy: -75.550 flat angles P-C4'-P energy: -36.484 tors. eta vs tors. theta energy: -77.011 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1204.777088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.777088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.977088 (E_RNA) where: Base-Base interactions energy: -640.317 where: short stacking energy: -258.785 Base-Backbone interact. energy: -2.808 local terms energy: -325.851762 where: bonds (distance) C4'-P energy: -68.252 bonds (distance) P-C4' energy: -64.189 flat angles C4'-P-C4' energy: -66.455 flat angles P-C4'-P energy: -47.397 tors. eta vs tors. theta energy: -79.560 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1912.606171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.606171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.806171 (E_RNA) where: Base-Base interactions energy: -1102.397 where: short stacking energy: -469.372 Base-Backbone interact. energy: 1.726 local terms energy: -513.135419 where: bonds (distance) C4'-P energy: -80.375 bonds (distance) P-C4' energy: -88.434 flat angles C4'-P-C4' energy: -113.458 flat angles P-C4'-P energy: -75.799 tors. eta vs tors. theta energy: -155.069 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1864.317879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.317879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.117879 (E_RNA) where: Base-Base interactions energy: -1054.681 where: short stacking energy: -464.683 Base-Backbone interact. energy: -0.764 local terms energy: -486.673033 where: bonds (distance) C4'-P energy: -92.235 bonds (distance) P-C4' energy: -78.127 flat angles C4'-P-C4' energy: -99.465 flat angles P-C4'-P energy: -65.380 tors. eta vs tors. theta energy: -151.465 Dist. restrs. and SS energy: -322.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1809.162929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.162929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.962929 (E_RNA) where: Base-Base interactions energy: -1060.115 where: short stacking energy: -424.899 Base-Backbone interact. energy: 2.054 local terms energy: -455.901555 where: bonds (distance) C4'-P energy: -75.103 bonds (distance) P-C4' energy: -80.057 flat angles C4'-P-C4' energy: -95.357 flat angles P-C4'-P energy: -69.283 tors. eta vs tors. theta energy: -136.102 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1799.605221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.605221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.005221 (E_RNA) where: Base-Base interactions energy: -1037.922 where: short stacking energy: -411.758 Base-Backbone interact. energy: -0.126 local terms energy: -469.957162 where: bonds (distance) C4'-P energy: -77.084 bonds (distance) P-C4' energy: -82.380 flat angles C4'-P-C4' energy: -91.218 flat angles P-C4'-P energy: -73.600 tors. eta vs tors. theta energy: -145.675 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1679.028401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.028401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.428401 (E_RNA) where: Base-Base interactions energy: -975.753 where: short stacking energy: -416.491 Base-Backbone interact. energy: -3.704 local terms energy: -416.972043 where: bonds (distance) C4'-P energy: -70.945 bonds (distance) P-C4' energy: -65.429 flat angles C4'-P-C4' energy: -96.801 flat angles P-C4'-P energy: -51.620 tors. eta vs tors. theta energy: -132.177 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1636.592811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.592811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.992811 (E_RNA) where: Base-Base interactions energy: -925.469 where: short stacking energy: -376.305 Base-Backbone interact. energy: -1.118 local terms energy: -418.405644 where: bonds (distance) C4'-P energy: -76.519 bonds (distance) P-C4' energy: -80.860 flat angles C4'-P-C4' energy: -90.655 flat angles P-C4'-P energy: -48.344 tors. eta vs tors. theta energy: -122.027 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1563.477132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.477132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.077132 (E_RNA) where: Base-Base interactions energy: -899.892 where: short stacking energy: -361.274 Base-Backbone interact. energy: -0.958 local terms energy: -405.226715 where: bonds (distance) C4'-P energy: -73.620 bonds (distance) P-C4' energy: -79.794 flat angles C4'-P-C4' energy: -79.511 flat angles P-C4'-P energy: -57.661 tors. eta vs tors. theta energy: -114.641 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1432.211933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.211933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.211933 (E_RNA) where: Base-Base interactions energy: -775.492 where: short stacking energy: -312.378 Base-Backbone interact. energy: -0.076 local terms energy: -395.643781 where: bonds (distance) C4'-P energy: -71.456 bonds (distance) P-C4' energy: -78.383 flat angles C4'-P-C4' energy: -92.516 flat angles P-C4'-P energy: -55.368 tors. eta vs tors. theta energy: -97.921 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1314.056581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.056581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.656581 (E_RNA) where: Base-Base interactions energy: -713.050 where: short stacking energy: -272.983 Base-Backbone interact. energy: 9.574 local terms energy: -344.180967 where: bonds (distance) C4'-P energy: -69.301 bonds (distance) P-C4' energy: -84.175 flat angles C4'-P-C4' energy: -65.000 flat angles P-C4'-P energy: -40.441 tors. eta vs tors. theta energy: -85.264 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1272.139352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.139352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.139352 (E_RNA) where: Base-Base interactions energy: -706.804 where: short stacking energy: -290.156 Base-Backbone interact. energy: 1.503 local terms energy: -323.838548 where: bonds (distance) C4'-P energy: -74.022 bonds (distance) P-C4' energy: -64.133 flat angles C4'-P-C4' energy: -69.858 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -82.549 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1911.052483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.052483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.052483 (E_RNA) where: Base-Base interactions energy: -1092.104 where: short stacking energy: -471.405 Base-Backbone interact. energy: 0.046 local terms energy: -512.995078 where: bonds (distance) C4'-P energy: -88.595 bonds (distance) P-C4' energy: -86.559 flat angles C4'-P-C4' energy: -112.090 flat angles P-C4'-P energy: -76.177 tors. eta vs tors. theta energy: -149.573 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1870.501027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.501027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.501027 (E_RNA) where: Base-Base interactions energy: -1060.533 where: short stacking energy: -436.713 Base-Backbone interact. energy: -1.403 local terms energy: -493.565728 where: bonds (distance) C4'-P energy: -84.013 bonds (distance) P-C4' energy: -84.534 flat angles C4'-P-C4' energy: -102.740 flat angles P-C4'-P energy: -70.672 tors. eta vs tors. theta energy: -151.607 Dist. restrs. and SS energy: -315.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1805.988502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.988502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.588502 (E_RNA) where: Base-Base interactions energy: -1065.225 where: short stacking energy: -442.513 Base-Backbone interact. energy: -2.514 local terms energy: -444.849104 where: bonds (distance) C4'-P energy: -60.051 bonds (distance) P-C4' energy: -85.892 flat angles C4'-P-C4' energy: -87.711 flat angles P-C4'-P energy: -66.383 tors. eta vs tors. theta energy: -144.813 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1771.884666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.884666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.484666 (E_RNA) where: Base-Base interactions energy: -1023.267 where: short stacking energy: -435.784 Base-Backbone interact. energy: 4.095 local terms energy: -468.312396 where: bonds (distance) C4'-P energy: -83.145 bonds (distance) P-C4' energy: -83.539 flat angles C4'-P-C4' energy: -93.851 flat angles P-C4'-P energy: -69.506 tors. eta vs tors. theta energy: -138.271 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1710.841239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.841239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.841239 (E_RNA) where: Base-Base interactions energy: -989.632 where: short stacking energy: -403.189 Base-Backbone interact. energy: 0.050 local terms energy: -424.259066 where: bonds (distance) C4'-P energy: -70.252 bonds (distance) P-C4' energy: -82.652 flat angles C4'-P-C4' energy: -79.857 flat angles P-C4'-P energy: -54.491 tors. eta vs tors. theta energy: -137.006 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1641.242976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.242976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.642976 (E_RNA) where: Base-Base interactions energy: -947.102 where: short stacking energy: -382.732 Base-Backbone interact. energy: -2.039 local terms energy: -427.501952 where: bonds (distance) C4'-P energy: -82.403 bonds (distance) P-C4' energy: -82.969 flat angles C4'-P-C4' energy: -85.797 flat angles P-C4'-P energy: -49.019 tors. eta vs tors. theta energy: -127.314 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1539.387038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.387038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.187038 (E_RNA) where: Base-Base interactions energy: -860.689 where: short stacking energy: -357.367 Base-Backbone interact. energy: -1.368 local terms energy: -409.130043 where: bonds (distance) C4'-P energy: -83.251 bonds (distance) P-C4' energy: -75.770 flat angles C4'-P-C4' energy: -79.045 flat angles P-C4'-P energy: -53.259 tors. eta vs tors. theta energy: -117.805 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1439.601787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.601787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.401787 (E_RNA) where: Base-Base interactions energy: -820.472 where: short stacking energy: -315.815 Base-Backbone interact. energy: -2.213 local terms energy: -366.716893 where: bonds (distance) C4'-P energy: -70.210 bonds (distance) P-C4' energy: -75.993 flat angles C4'-P-C4' energy: -75.415 flat angles P-C4'-P energy: -56.056 tors. eta vs tors. theta energy: -89.043 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1303.833128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.833128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.433128 (E_RNA) where: Base-Base interactions energy: -695.352 where: short stacking energy: -272.841 Base-Backbone interact. energy: 2.526 local terms energy: -371.606899 where: bonds (distance) C4'-P energy: -77.792 bonds (distance) P-C4' energy: -82.348 flat angles C4'-P-C4' energy: -90.468 flat angles P-C4'-P energy: -46.397 tors. eta vs tors. theta energy: -74.602 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1250.680276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.680276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.480276 (E_RNA) where: Base-Base interactions energy: -682.810 where: short stacking energy: -276.106 Base-Backbone interact. energy: 1.213 local terms energy: -327.883287 where: bonds (distance) C4'-P energy: -58.061 bonds (distance) P-C4' energy: -74.404 flat angles C4'-P-C4' energy: -71.685 flat angles P-C4'-P energy: -45.346 tors. eta vs tors. theta energy: -78.387 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1942.391960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.391960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.391960 (E_RNA) where: Base-Base interactions energy: -1129.621 where: short stacking energy: -478.658 Base-Backbone interact. energy: -1.061 local terms energy: -523.710668 where: bonds (distance) C4'-P energy: -93.391 bonds (distance) P-C4' energy: -94.348 flat angles C4'-P-C4' energy: -108.568 flat angles P-C4'-P energy: -73.952 tors. eta vs tors. theta energy: -153.451 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1874.458783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.458783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.458783 (E_RNA) where: Base-Base interactions energy: -1059.781 where: short stacking energy: -458.551 Base-Backbone interact. energy: -0.443 local terms energy: -499.235019 where: bonds (distance) C4'-P energy: -76.113 bonds (distance) P-C4' energy: -92.884 flat angles C4'-P-C4' energy: -102.888 flat angles P-C4'-P energy: -67.325 tors. eta vs tors. theta energy: -160.025 Dist. restrs. and SS energy: -315.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1826.534081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.534081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.334081 (E_RNA) where: Base-Base interactions energy: -1055.888 where: short stacking energy: -446.256 Base-Backbone interact. energy: -0.956 local terms energy: -474.489441 where: bonds (distance) C4'-P energy: -76.760 bonds (distance) P-C4' energy: -86.614 flat angles C4'-P-C4' energy: -96.114 flat angles P-C4'-P energy: -65.879 tors. eta vs tors. theta energy: -149.122 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1765.284280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.284280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.284280 (E_RNA) where: Base-Base interactions energy: -1012.349 where: short stacking energy: -430.935 Base-Backbone interact. energy: -1.137 local terms energy: -463.798244 where: bonds (distance) C4'-P energy: -77.442 bonds (distance) P-C4' energy: -86.205 flat angles C4'-P-C4' energy: -95.408 flat angles P-C4'-P energy: -65.320 tors. eta vs tors. theta energy: -139.423 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1730.029084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.029084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.829084 (E_RNA) where: Base-Base interactions energy: -1008.680 where: short stacking energy: -414.326 Base-Backbone interact. energy: -2.553 local terms energy: -423.596115 where: bonds (distance) C4'-P energy: -72.175 bonds (distance) P-C4' energy: -68.360 flat angles C4'-P-C4' energy: -92.653 flat angles P-C4'-P energy: -57.030 tors. eta vs tors. theta energy: -133.378 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1600.647593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.647593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.847593 (E_RNA) where: Base-Base interactions energy: -927.296 where: short stacking energy: -378.763 Base-Backbone interact. energy: -1.608 local terms energy: -390.943410 where: bonds (distance) C4'-P energy: -65.625 bonds (distance) P-C4' energy: -77.159 flat angles C4'-P-C4' energy: -71.065 flat angles P-C4'-P energy: -47.566 tors. eta vs tors. theta energy: -129.528 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1490.953258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.953258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.753258 (E_RNA) where: Base-Base interactions energy: -806.388 where: short stacking energy: -347.994 Base-Backbone interact. energy: -4.073 local terms energy: -394.292010 where: bonds (distance) C4'-P energy: -64.177 bonds (distance) P-C4' energy: -89.240 flat angles C4'-P-C4' energy: -74.801 flat angles P-C4'-P energy: -55.099 tors. eta vs tors. theta energy: -110.976 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1386.927052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.927052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.127052 (E_RNA) where: Base-Base interactions energy: -821.157 where: short stacking energy: -313.166 Base-Backbone interact. energy: 1.142 local terms energy: -322.112319 where: bonds (distance) C4'-P energy: -62.741 bonds (distance) P-C4' energy: -56.285 flat angles C4'-P-C4' energy: -75.530 flat angles P-C4'-P energy: -44.265 tors. eta vs tors. theta energy: -83.291 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1274.829636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.829636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.429636 (E_RNA) where: Base-Base interactions energy: -683.842 where: short stacking energy: -256.299 Base-Backbone interact. energy: -2.582 local terms energy: -331.005835 where: bonds (distance) C4'-P energy: -74.922 bonds (distance) P-C4' energy: -65.971 flat angles C4'-P-C4' energy: -67.826 flat angles P-C4'-P energy: -51.988 tors. eta vs tors. theta energy: -70.299 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1212.026109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.026109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.026109 (E_RNA) where: Base-Base interactions energy: -653.056 where: short stacking energy: -240.030 Base-Backbone interact. energy: -3.906 local terms energy: -312.064509 where: bonds (distance) C4'-P energy: -76.738 bonds (distance) P-C4' energy: -66.340 flat angles C4'-P-C4' energy: -60.392 flat angles P-C4'-P energy: -53.018 tors. eta vs tors. theta energy: -55.577 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1930.183091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.183091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.583091 (E_RNA) where: Base-Base interactions energy: -1101.967 where: short stacking energy: -465.461 Base-Backbone interact. energy: -1.219 local terms energy: -526.397345 where: bonds (distance) C4'-P energy: -89.107 bonds (distance) P-C4' energy: -98.894 flat angles C4'-P-C4' energy: -117.354 flat angles P-C4'-P energy: -69.374 tors. eta vs tors. theta energy: -151.669 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1869.503910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.503910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.303910 (E_RNA) where: Base-Base interactions energy: -1083.037 where: short stacking energy: -461.086 Base-Backbone interact. energy: 0.362 local terms energy: -500.628235 where: bonds (distance) C4'-P energy: -93.287 bonds (distance) P-C4' energy: -91.558 flat angles C4'-P-C4' energy: -102.912 flat angles P-C4'-P energy: -66.085 tors. eta vs tors. theta energy: -146.786 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1844.397244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.397244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.397244 (E_RNA) where: Base-Base interactions energy: -1056.553 where: short stacking energy: -456.088 Base-Backbone interact. energy: 3.035 local terms energy: -493.878965 where: bonds (distance) C4'-P energy: -79.856 bonds (distance) P-C4' energy: -94.067 flat angles C4'-P-C4' energy: -100.027 flat angles P-C4'-P energy: -65.464 tors. eta vs tors. theta energy: -154.465 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1791.242873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.242873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.842873 (E_RNA) where: Base-Base interactions energy: -1029.060 where: short stacking energy: -447.775 Base-Backbone interact. energy: -0.674 local terms energy: -468.109560 where: bonds (distance) C4'-P energy: -82.248 bonds (distance) P-C4' energy: -86.663 flat angles C4'-P-C4' energy: -91.349 flat angles P-C4'-P energy: -57.890 tors. eta vs tors. theta energy: -149.959 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1645.836365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.836365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.236365 (E_RNA) where: Base-Base interactions energy: -951.247 where: short stacking energy: -410.441 Base-Backbone interact. energy: -1.265 local terms energy: -419.724274 where: bonds (distance) C4'-P energy: -68.847 bonds (distance) P-C4' energy: -76.359 flat angles C4'-P-C4' energy: -87.018 flat angles P-C4'-P energy: -64.571 tors. eta vs tors. theta energy: -122.930 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1619.884122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.884122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.484122 (E_RNA) where: Base-Base interactions energy: -904.920 where: short stacking energy: -382.452 Base-Backbone interact. energy: 0.821 local terms energy: -431.385239 where: bonds (distance) C4'-P energy: -70.399 bonds (distance) P-C4' energy: -79.747 flat angles C4'-P-C4' energy: -97.211 flat angles P-C4'-P energy: -66.061 tors. eta vs tors. theta energy: -117.967 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1531.940331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.940331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.340331 (E_RNA) where: Base-Base interactions energy: -858.005 where: short stacking energy: -346.126 Base-Backbone interact. energy: -2.245 local terms energy: -398.090185 where: bonds (distance) C4'-P energy: -70.813 bonds (distance) P-C4' energy: -65.147 flat angles C4'-P-C4' energy: -94.126 flat angles P-C4'-P energy: -55.761 tors. eta vs tors. theta energy: -112.243 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1419.824980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.824980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.624980 (E_RNA) where: Base-Base interactions energy: -822.929 where: short stacking energy: -327.531 Base-Backbone interact. energy: -1.791 local terms energy: -371.904307 where: bonds (distance) C4'-P energy: -67.748 bonds (distance) P-C4' energy: -80.411 flat angles C4'-P-C4' energy: -85.276 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -101.141 Dist. restrs. and SS energy: -223.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1245.393486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.393486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.593486 (E_RNA) where: Base-Base interactions energy: -653.048 where: short stacking energy: -245.754 Base-Backbone interact. energy: -2.842 local terms energy: -335.704009 where: bonds (distance) C4'-P energy: -69.438 bonds (distance) P-C4' energy: -60.907 flat angles C4'-P-C4' energy: -83.666 flat angles P-C4'-P energy: -53.579 tors. eta vs tors. theta energy: -68.114 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1245.416883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.416883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.816883 (E_RNA) where: Base-Base interactions energy: -695.671 where: short stacking energy: -262.805 Base-Backbone interact. energy: 4.381 local terms energy: -307.526334 where: bonds (distance) C4'-P energy: -65.374 bonds (distance) P-C4' energy: -73.135 flat angles C4'-P-C4' energy: -65.746 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -71.839 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1922.578791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.578791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.978791 (E_RNA) where: Base-Base interactions energy: -1110.348 where: short stacking energy: -465.362 Base-Backbone interact. energy: 0.732 local terms energy: -512.361863 where: bonds (distance) C4'-P energy: -78.216 bonds (distance) P-C4' energy: -95.482 flat angles C4'-P-C4' energy: -109.747 flat angles P-C4'-P energy: -72.278 tors. eta vs tors. theta energy: -156.638 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1857.900394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.900394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.500394 (E_RNA) where: Base-Base interactions energy: -1067.571 where: short stacking energy: -457.790 Base-Backbone interact. energy: -0.629 local terms energy: -478.300322 where: bonds (distance) C4'-P energy: -83.740 bonds (distance) P-C4' energy: -80.993 flat angles C4'-P-C4' energy: -98.962 flat angles P-C4'-P energy: -61.988 tors. eta vs tors. theta energy: -152.617 Dist. restrs. and SS energy: -311.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1840.155030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.155030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.355030 (E_RNA) where: Base-Base interactions energy: -1061.184 where: short stacking energy: -447.555 Base-Backbone interact. energy: 4.228 local terms energy: -466.399627 where: bonds (distance) C4'-P energy: -75.472 bonds (distance) P-C4' energy: -83.461 flat angles C4'-P-C4' energy: -99.440 flat angles P-C4'-P energy: -54.982 tors. eta vs tors. theta energy: -153.044 Dist. restrs. and SS energy: -316.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1810.603460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.603460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.803460 (E_RNA) where: Base-Base interactions energy: -1031.713 where: short stacking energy: -433.499 Base-Backbone interact. energy: -0.070 local terms energy: -471.019667 where: bonds (distance) C4'-P energy: -77.821 bonds (distance) P-C4' energy: -83.785 flat angles C4'-P-C4' energy: -93.567 flat angles P-C4'-P energy: -74.271 tors. eta vs tors. theta energy: -141.575 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1684.365763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.365763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.365763 (E_RNA) where: Base-Base interactions energy: -971.336 where: short stacking energy: -417.145 Base-Backbone interact. energy: -0.979 local terms energy: -433.049895 where: bonds (distance) C4'-P energy: -69.662 bonds (distance) P-C4' energy: -78.998 flat angles C4'-P-C4' energy: -91.401 flat angles P-C4'-P energy: -48.035 tors. eta vs tors. theta energy: -144.953 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1575.136680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.136680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.136680 (E_RNA) where: Base-Base interactions energy: -895.350 where: short stacking energy: -378.947 Base-Backbone interact. energy: -1.824 local terms energy: -416.962669 where: bonds (distance) C4'-P energy: -69.690 bonds (distance) P-C4' energy: -76.669 flat angles C4'-P-C4' energy: -96.368 flat angles P-C4'-P energy: -58.099 tors. eta vs tors. theta energy: -116.137 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1553.889950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.889950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.889950 (E_RNA) where: Base-Base interactions energy: -899.875 where: short stacking energy: -352.041 Base-Backbone interact. energy: -1.662 local terms energy: -382.353127 where: bonds (distance) C4'-P energy: -53.551 bonds (distance) P-C4' energy: -71.030 flat angles C4'-P-C4' energy: -89.900 flat angles P-C4'-P energy: -53.330 tors. eta vs tors. theta energy: -114.542 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1438.025627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.025627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.825627 (E_RNA) where: Base-Base interactions energy: -798.189 where: short stacking energy: -321.764 Base-Backbone interact. energy: -0.881 local terms energy: -370.755262 where: bonds (distance) C4'-P energy: -65.751 bonds (distance) P-C4' energy: -76.226 flat angles C4'-P-C4' energy: -81.760 flat angles P-C4'-P energy: -49.789 tors. eta vs tors. theta energy: -97.230 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1272.204935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.204935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.804935 (E_RNA) where: Base-Base interactions energy: -685.934 where: short stacking energy: -256.381 Base-Backbone interact. energy: -1.389 local terms energy: -345.482229 where: bonds (distance) C4'-P energy: -88.794 bonds (distance) P-C4' energy: -58.937 flat angles C4'-P-C4' energy: -68.782 flat angles P-C4'-P energy: -44.758 tors. eta vs tors. theta energy: -84.211 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1237.967223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.967223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.567223 (E_RNA) where: Base-Base interactions energy: -669.288 where: short stacking energy: -250.079 Base-Backbone interact. energy: 1.823 local terms energy: -304.102344 where: bonds (distance) C4'-P energy: -59.391 bonds (distance) P-C4' energy: -59.606 flat angles C4'-P-C4' energy: -68.671 flat angles P-C4'-P energy: -48.477 tors. eta vs tors. theta energy: -67.958 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1927.211307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.211307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.211307 (E_RNA) where: Base-Base interactions energy: -1126.927 where: short stacking energy: -472.634 Base-Backbone interact. energy: 0.753 local terms energy: -513.037115 where: bonds (distance) C4'-P energy: -88.528 bonds (distance) P-C4' energy: -89.306 flat angles C4'-P-C4' energy: -105.028 flat angles P-C4'-P energy: -70.535 tors. eta vs tors. theta energy: -159.640 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1886.644264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.644264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.844264 (E_RNA) where: Base-Base interactions energy: -1092.045 where: short stacking energy: -452.959 Base-Backbone interact. energy: 0.626 local terms energy: -496.425522 where: bonds (distance) C4'-P energy: -98.164 bonds (distance) P-C4' energy: -78.882 flat angles C4'-P-C4' energy: -107.882 flat angles P-C4'-P energy: -78.009 tors. eta vs tors. theta energy: -133.488 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1854.634268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.634268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.034268 (E_RNA) where: Base-Base interactions energy: -1071.832 where: short stacking energy: -448.931 Base-Backbone interact. energy: -0.825 local terms energy: -490.376929 where: bonds (distance) C4'-P energy: -80.533 bonds (distance) P-C4' energy: -89.742 flat angles C4'-P-C4' energy: -97.354 flat angles P-C4'-P energy: -65.169 tors. eta vs tors. theta energy: -157.579 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1787.825670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.825670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.625670 (E_RNA) where: Base-Base interactions energy: -1020.003 where: short stacking energy: -420.843 Base-Backbone interact. energy: -2.946 local terms energy: -460.676625 where: bonds (distance) C4'-P energy: -84.051 bonds (distance) P-C4' energy: -80.825 flat angles C4'-P-C4' energy: -92.122 flat angles P-C4'-P energy: -59.198 tors. eta vs tors. theta energy: -144.480 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1628.773444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.773444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.573444 (E_RNA) where: Base-Base interactions energy: -934.486 where: short stacking energy: -389.100 Base-Backbone interact. energy: -0.658 local terms energy: -416.429346 where: bonds (distance) C4'-P energy: -70.413 bonds (distance) P-C4' energy: -77.152 flat angles C4'-P-C4' energy: -86.185 flat angles P-C4'-P energy: -57.273 tors. eta vs tors. theta energy: -125.407 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1615.514780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.514780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.314780 (E_RNA) where: Base-Base interactions energy: -908.349 where: short stacking energy: -371.224 Base-Backbone interact. energy: -1.206 local terms energy: -428.759512 where: bonds (distance) C4'-P energy: -69.608 bonds (distance) P-C4' energy: -87.629 flat angles C4'-P-C4' energy: -92.646 flat angles P-C4'-P energy: -55.504 tors. eta vs tors. theta energy: -123.373 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1594.245127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.245127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.845127 (E_RNA) where: Base-Base interactions energy: -905.192 where: short stacking energy: -380.102 Base-Backbone interact. energy: -0.707 local terms energy: -403.946689 where: bonds (distance) C4'-P energy: -54.499 bonds (distance) P-C4' energy: -77.468 flat angles C4'-P-C4' energy: -83.728 flat angles P-C4'-P energy: -62.114 tors. eta vs tors. theta energy: -126.138 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1426.680523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.680523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.680523 (E_RNA) where: Base-Base interactions energy: -803.978 where: short stacking energy: -331.726 Base-Backbone interact. energy: -0.911 local terms energy: -369.791423 where: bonds (distance) C4'-P energy: -69.318 bonds (distance) P-C4' energy: -66.843 flat angles C4'-P-C4' energy: -79.794 flat angles P-C4'-P energy: -50.638 tors. eta vs tors. theta energy: -103.199 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1285.569697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.569697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.569697 (E_RNA) where: Base-Base interactions energy: -727.884 where: short stacking energy: -267.808 Base-Backbone interact. energy: 1.519 local terms energy: -334.204585 where: bonds (distance) C4'-P energy: -85.190 bonds (distance) P-C4' energy: -69.190 flat angles C4'-P-C4' energy: -74.674 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -73.749 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1282.123669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.123669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.123669 (E_RNA) where: Base-Base interactions energy: -698.259 where: short stacking energy: -293.130 Base-Backbone interact. energy: -2.456 local terms energy: -347.409123 where: bonds (distance) C4'-P energy: -72.298 bonds (distance) P-C4' energy: -63.482 flat angles C4'-P-C4' energy: -81.019 flat angles P-C4'-P energy: -51.706 tors. eta vs tors. theta energy: -78.904 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1905.355383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.355383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.355383 (E_RNA) where: Base-Base interactions energy: -1096.267 where: short stacking energy: -466.910 Base-Backbone interact. energy: 1.023 local terms energy: -504.111948 where: bonds (distance) C4'-P energy: -81.094 bonds (distance) P-C4' energy: -86.751 flat angles C4'-P-C4' energy: -100.160 flat angles P-C4'-P energy: -72.255 tors. eta vs tors. theta energy: -163.851 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1880.553382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.553382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.353382 (E_RNA) where: Base-Base interactions energy: -1087.894 where: short stacking energy: -457.039 Base-Backbone interact. energy: -1.464 local terms energy: -495.995106 where: bonds (distance) C4'-P energy: -81.783 bonds (distance) P-C4' energy: -100.019 flat angles C4'-P-C4' energy: -101.820 flat angles P-C4'-P energy: -63.228 tors. eta vs tors. theta energy: -149.145 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1852.412050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.412050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.812050 (E_RNA) where: Base-Base interactions energy: -1089.383 where: short stacking energy: -447.581 Base-Backbone interact. energy: -0.854 local terms energy: -470.574450 where: bonds (distance) C4'-P energy: -73.154 bonds (distance) P-C4' energy: -70.794 flat angles C4'-P-C4' energy: -102.558 flat angles P-C4'-P energy: -67.549 tors. eta vs tors. theta energy: -156.520 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1778.481778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.481778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.081778 (E_RNA) where: Base-Base interactions energy: -1005.553 where: short stacking energy: -416.352 Base-Backbone interact. energy: -1.691 local terms energy: -477.837616 where: bonds (distance) C4'-P energy: -94.626 bonds (distance) P-C4' energy: -92.101 flat angles C4'-P-C4' energy: -85.926 flat angles P-C4'-P energy: -67.989 tors. eta vs tors. theta energy: -137.196 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1673.873278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.873278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.473278 (E_RNA) where: Base-Base interactions energy: -953.498 where: short stacking energy: -401.580 Base-Backbone interact. energy: 2.205 local terms energy: -438.179794 where: bonds (distance) C4'-P energy: -81.275 bonds (distance) P-C4' energy: -71.324 flat angles C4'-P-C4' energy: -93.337 flat angles P-C4'-P energy: -63.057 tors. eta vs tors. theta energy: -129.188 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1626.972692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.972692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.572692 (E_RNA) where: Base-Base interactions energy: -949.782 where: short stacking energy: -377.437 Base-Backbone interact. energy: -3.311 local terms energy: -407.479262 where: bonds (distance) C4'-P energy: -71.752 bonds (distance) P-C4' energy: -65.379 flat angles C4'-P-C4' energy: -89.334 flat angles P-C4'-P energy: -59.176 tors. eta vs tors. theta energy: -121.837 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1577.983391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.983391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.183391 (E_RNA) where: Base-Base interactions energy: -890.746 where: short stacking energy: -389.918 Base-Backbone interact. energy: -2.058 local terms energy: -404.379375 where: bonds (distance) C4'-P energy: -84.995 bonds (distance) P-C4' energy: -77.208 flat angles C4'-P-C4' energy: -87.867 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -124.508 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1460.714831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.714831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.114831 (E_RNA) where: Base-Base interactions energy: -796.063 where: short stacking energy: -327.459 Base-Backbone interact. energy: 0.487 local terms energy: -391.538899 where: bonds (distance) C4'-P energy: -74.072 bonds (distance) P-C4' energy: -66.650 flat angles C4'-P-C4' energy: -79.821 flat angles P-C4'-P energy: -69.664 tors. eta vs tors. theta energy: -101.332 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1255.029299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.029299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.229299 (E_RNA) where: Base-Base interactions energy: -649.832 where: short stacking energy: -261.883 Base-Backbone interact. energy: 1.006 local terms energy: -361.402819 where: bonds (distance) C4'-P energy: -62.340 bonds (distance) P-C4' energy: -83.240 flat angles C4'-P-C4' energy: -69.233 flat angles P-C4'-P energy: -52.033 tors. eta vs tors. theta energy: -94.558 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1220.662286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.662286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.862286 (E_RNA) where: Base-Base interactions energy: -648.999 where: short stacking energy: -254.175 Base-Backbone interact. energy: 0.198 local terms energy: -327.060608 where: bonds (distance) C4'-P energy: -62.779 bonds (distance) P-C4' energy: -65.639 flat angles C4'-P-C4' energy: -81.268 flat angles P-C4'-P energy: -52.671 tors. eta vs tors. theta energy: -64.704 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1921.124864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.124864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.124864 (E_RNA) where: Base-Base interactions energy: -1113.437 where: short stacking energy: -488.480 Base-Backbone interact. energy: -1.113 local terms energy: -509.575094 where: bonds (distance) C4'-P energy: -89.982 bonds (distance) P-C4' energy: -89.007 flat angles C4'-P-C4' energy: -96.009 flat angles P-C4'-P energy: -70.454 tors. eta vs tors. theta energy: -164.123 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1873.499908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.499908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.699908 (E_RNA) where: Base-Base interactions energy: -1078.715 where: short stacking energy: -452.345 Base-Backbone interact. energy: 1.241 local terms energy: -497.225467 where: bonds (distance) C4'-P energy: -88.901 bonds (distance) P-C4' energy: -86.773 flat angles C4'-P-C4' energy: -100.025 flat angles P-C4'-P energy: -76.676 tors. eta vs tors. theta energy: -144.850 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1873.730020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.730020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.130020 (E_RNA) where: Base-Base interactions energy: -1062.324 where: short stacking energy: -462.415 Base-Backbone interact. energy: -1.705 local terms energy: -500.100611 where: bonds (distance) C4'-P energy: -85.585 bonds (distance) P-C4' energy: -79.593 flat angles C4'-P-C4' energy: -109.259 flat angles P-C4'-P energy: -66.739 tors. eta vs tors. theta energy: -158.924 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1771.346010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.346010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.746010 (E_RNA) where: Base-Base interactions energy: -1015.103 where: short stacking energy: -411.887 Base-Backbone interact. energy: -0.829 local terms energy: -463.814253 where: bonds (distance) C4'-P energy: -83.834 bonds (distance) P-C4' energy: -89.849 flat angles C4'-P-C4' energy: -91.968 flat angles P-C4'-P energy: -61.044 tors. eta vs tors. theta energy: -137.119 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1667.588083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.588083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.388083 (E_RNA) where: Base-Base interactions energy: -950.220 where: short stacking energy: -394.710 Base-Backbone interact. energy: -0.491 local terms energy: -439.677074 where: bonds (distance) C4'-P energy: -87.576 bonds (distance) P-C4' energy: -72.401 flat angles C4'-P-C4' energy: -93.344 flat angles P-C4'-P energy: -62.516 tors. eta vs tors. theta energy: -123.839 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1654.113985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.113985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.113985 (E_RNA) where: Base-Base interactions energy: -931.922 where: short stacking energy: -392.607 Base-Backbone interact. energy: 0.137 local terms energy: -434.329095 where: bonds (distance) C4'-P energy: -73.417 bonds (distance) P-C4' energy: -68.193 flat angles C4'-P-C4' energy: -95.570 flat angles P-C4'-P energy: -60.749 tors. eta vs tors. theta energy: -136.401 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1604.137624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.137624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.937624 (E_RNA) where: Base-Base interactions energy: -921.188 where: short stacking energy: -381.686 Base-Backbone interact. energy: -0.119 local terms energy: -405.631244 where: bonds (distance) C4'-P energy: -73.441 bonds (distance) P-C4' energy: -76.648 flat angles C4'-P-C4' energy: -84.692 flat angles P-C4'-P energy: -58.942 tors. eta vs tors. theta energy: -111.909 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1506.039276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.039276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.839276 (E_RNA) where: Base-Base interactions energy: -870.160 where: short stacking energy: -343.346 Base-Backbone interact. energy: 4.941 local terms energy: -363.620427 where: bonds (distance) C4'-P energy: -59.201 bonds (distance) P-C4' energy: -74.341 flat angles C4'-P-C4' energy: -74.951 flat angles P-C4'-P energy: -49.467 tors. eta vs tors. theta energy: -105.660 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1264.473325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.473325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.273325 (E_RNA) where: Base-Base interactions energy: -679.248 where: short stacking energy: -277.721 Base-Backbone interact. energy: 1.418 local terms energy: -336.443097 where: bonds (distance) C4'-P energy: -67.858 bonds (distance) P-C4' energy: -70.580 flat angles C4'-P-C4' energy: -78.762 flat angles P-C4'-P energy: -41.906 tors. eta vs tors. theta energy: -77.337 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1217.559108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.559108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.159108 (E_RNA) where: Base-Base interactions energy: -694.904 where: short stacking energy: -267.923 Base-Backbone interact. energy: -2.951 local terms energy: -298.303810 where: bonds (distance) C4'-P energy: -56.048 bonds (distance) P-C4' energy: -64.251 flat angles C4'-P-C4' energy: -72.742 flat angles P-C4'-P energy: -43.386 tors. eta vs tors. theta energy: -61.877 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1907.317009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.317009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.117009 (E_RNA) where: Base-Base interactions energy: -1089.408 where: short stacking energy: -466.569 Base-Backbone interact. energy: -0.338 local terms energy: -522.371055 where: bonds (distance) C4'-P energy: -94.787 bonds (distance) P-C4' energy: -92.944 flat angles C4'-P-C4' energy: -105.641 flat angles P-C4'-P energy: -70.419 tors. eta vs tors. theta energy: -158.580 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1861.153761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.153761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.753761 (E_RNA) where: Base-Base interactions energy: -1060.158 where: short stacking energy: -437.160 Base-Backbone interact. energy: -2.130 local terms energy: -505.465280 where: bonds (distance) C4'-P energy: -93.989 bonds (distance) P-C4' energy: -87.040 flat angles C4'-P-C4' energy: -105.813 flat angles P-C4'-P energy: -74.221 tors. eta vs tors. theta energy: -144.403 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1866.274812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.274812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.674812 (E_RNA) where: Base-Base interactions energy: -1084.520 where: short stacking energy: -448.450 Base-Backbone interact. energy: -1.127 local terms energy: -489.027203 where: bonds (distance) C4'-P energy: -89.821 bonds (distance) P-C4' energy: -98.876 flat angles C4'-P-C4' energy: -94.622 flat angles P-C4'-P energy: -55.767 tors. eta vs tors. theta energy: -149.942 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1809.378750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.378750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.378750 (E_RNA) where: Base-Base interactions energy: -1044.115 where: short stacking energy: -433.408 Base-Backbone interact. energy: -0.816 local terms energy: -476.447216 where: bonds (distance) C4'-P energy: -80.441 bonds (distance) P-C4' energy: -78.179 flat angles C4'-P-C4' energy: -106.364 flat angles P-C4'-P energy: -60.884 tors. eta vs tors. theta energy: -150.579 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1700.504179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.504179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.904179 (E_RNA) where: Base-Base interactions energy: -953.299 where: short stacking energy: -400.758 Base-Backbone interact. energy: -0.045 local terms energy: -437.560666 where: bonds (distance) C4'-P energy: -73.126 bonds (distance) P-C4' energy: -80.007 flat angles C4'-P-C4' energy: -89.785 flat angles P-C4'-P energy: -58.086 tors. eta vs tors. theta energy: -136.557 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1666.046086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.046086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.046086 (E_RNA) where: Base-Base interactions energy: -955.194 where: short stacking energy: -401.598 Base-Backbone interact. energy: 1.254 local terms energy: -433.106493 where: bonds (distance) C4'-P energy: -77.766 bonds (distance) P-C4' energy: -71.893 flat angles C4'-P-C4' energy: -98.497 flat angles P-C4'-P energy: -49.471 tors. eta vs tors. theta energy: -135.480 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1563.602035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.602035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.202035 (E_RNA) where: Base-Base interactions energy: -892.513 where: short stacking energy: -376.267 Base-Backbone interact. energy: 5.927 local terms energy: -401.616489 where: bonds (distance) C4'-P energy: -59.231 bonds (distance) P-C4' energy: -78.591 flat angles C4'-P-C4' energy: -90.026 flat angles P-C4'-P energy: -53.310 tors. eta vs tors. theta energy: -120.458 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1474.327260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.327260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.127260 (E_RNA) where: Base-Base interactions energy: -840.620 where: short stacking energy: -339.249 Base-Backbone interact. energy: -1.422 local terms energy: -373.085332 where: bonds (distance) C4'-P energy: -69.273 bonds (distance) P-C4' energy: -65.622 flat angles C4'-P-C4' energy: -85.385 flat angles P-C4'-P energy: -55.091 tors. eta vs tors. theta energy: -97.715 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1259.098692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.098692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.298692 (E_RNA) where: Base-Base interactions energy: -668.076 where: short stacking energy: -252.863 Base-Backbone interact. energy: -0.607 local terms energy: -345.615278 where: bonds (distance) C4'-P energy: -75.604 bonds (distance) P-C4' energy: -75.088 flat angles C4'-P-C4' energy: -74.341 flat angles P-C4'-P energy: -53.526 tors. eta vs tors. theta energy: -67.056 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1254.719022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.719022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.119022 (E_RNA) where: Base-Base interactions energy: -694.746 where: short stacking energy: -277.033 Base-Backbone interact. energy: -3.170 local terms energy: -328.203537 where: bonds (distance) C4'-P energy: -77.122 bonds (distance) P-C4' energy: -73.814 flat angles C4'-P-C4' energy: -74.508 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -66.846 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1907.699353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.699353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.499353 (E_RNA) where: Base-Base interactions energy: -1112.667 where: short stacking energy: -474.693 Base-Backbone interact. energy: 1.762 local terms energy: -501.594633 where: bonds (distance) C4'-P energy: -85.090 bonds (distance) P-C4' energy: -81.403 flat angles C4'-P-C4' energy: -105.031 flat angles P-C4'-P energy: -78.117 tors. eta vs tors. theta energy: -151.954 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1850.576565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.576565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.176565 (E_RNA) where: Base-Base interactions energy: -1063.705 where: short stacking energy: -443.605 Base-Backbone interact. energy: -2.079 local terms energy: -482.392447 where: bonds (distance) C4'-P energy: -95.638 bonds (distance) P-C4' energy: -65.035 flat angles C4'-P-C4' energy: -109.706 flat angles P-C4'-P energy: -65.014 tors. eta vs tors. theta energy: -147.000 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1862.467140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.467140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.867140 (E_RNA) where: Base-Base interactions energy: -1064.276 where: short stacking energy: -470.208 Base-Backbone interact. energy: -0.626 local terms energy: -487.964908 where: bonds (distance) C4'-P energy: -88.973 bonds (distance) P-C4' energy: -77.210 flat angles C4'-P-C4' energy: -95.906 flat angles P-C4'-P energy: -69.620 tors. eta vs tors. theta energy: -156.256 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1788.084288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.084288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.484288 (E_RNA) where: Base-Base interactions energy: -1033.019 where: short stacking energy: -433.856 Base-Backbone interact. energy: -0.592 local terms energy: -462.872777 where: bonds (distance) C4'-P energy: -83.538 bonds (distance) P-C4' energy: -88.660 flat angles C4'-P-C4' energy: -87.970 flat angles P-C4'-P energy: -63.466 tors. eta vs tors. theta energy: -139.239 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1685.448561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.448561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.448561 (E_RNA) where: Base-Base interactions energy: -923.549 where: short stacking energy: -405.539 Base-Backbone interact. energy: -1.179 local terms energy: -472.720925 where: bonds (distance) C4'-P energy: -74.817 bonds (distance) P-C4' energy: -96.721 flat angles C4'-P-C4' energy: -97.043 flat angles P-C4'-P energy: -71.431 tors. eta vs tors. theta energy: -132.708 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1663.153960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.153960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.753960 (E_RNA) where: Base-Base interactions energy: -939.772 where: short stacking energy: -380.294 Base-Backbone interact. energy: -0.762 local terms energy: -456.219883 where: bonds (distance) C4'-P energy: -77.433 bonds (distance) P-C4' energy: -85.331 flat angles C4'-P-C4' energy: -95.949 flat angles P-C4'-P energy: -63.836 tors. eta vs tors. theta energy: -133.672 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1540.479682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.479682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.079682 (E_RNA) where: Base-Base interactions energy: -890.308 where: short stacking energy: -351.897 Base-Backbone interact. energy: -1.108 local terms energy: -382.663026 where: bonds (distance) C4'-P energy: -73.172 bonds (distance) P-C4' energy: -76.621 flat angles C4'-P-C4' energy: -73.117 flat angles P-C4'-P energy: -57.130 tors. eta vs tors. theta energy: -102.623 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1443.269851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.269851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.269851 (E_RNA) where: Base-Base interactions energy: -795.513 where: short stacking energy: -311.474 Base-Backbone interact. energy: -1.760 local terms energy: -366.997176 where: bonds (distance) C4'-P energy: -75.574 bonds (distance) P-C4' energy: -79.957 flat angles C4'-P-C4' energy: -74.670 flat angles P-C4'-P energy: -41.350 tors. eta vs tors. theta energy: -95.446 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1302.643185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.643185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.043185 (E_RNA) where: Base-Base interactions energy: -719.767 where: short stacking energy: -307.130 Base-Backbone interact. energy: -0.568 local terms energy: -326.708073 where: bonds (distance) C4'-P energy: -62.551 bonds (distance) P-C4' energy: -69.719 flat angles C4'-P-C4' energy: -77.185 flat angles P-C4'-P energy: -41.635 tors. eta vs tors. theta energy: -75.617 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1216.592078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.592078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.792078 (E_RNA) where: Base-Base interactions energy: -652.941 where: short stacking energy: -255.925 Base-Backbone interact. energy: -0.870 local terms energy: -326.981208 where: bonds (distance) C4'-P energy: -74.660 bonds (distance) P-C4' energy: -72.565 flat angles C4'-P-C4' energy: -78.110 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -66.898 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1907.887643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.887643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.087643 (E_RNA) where: Base-Base interactions energy: -1087.843 where: short stacking energy: -458.499 Base-Backbone interact. energy: -0.552 local terms energy: -520.692830 where: bonds (distance) C4'-P energy: -89.276 bonds (distance) P-C4' energy: -98.715 flat angles C4'-P-C4' energy: -105.500 flat angles P-C4'-P energy: -71.347 tors. eta vs tors. theta energy: -155.854 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1869.962152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.962152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.362152 (E_RNA) where: Base-Base interactions energy: -1065.779 where: short stacking energy: -448.057 Base-Backbone interact. energy: -2.043 local terms energy: -492.539491 where: bonds (distance) C4'-P energy: -84.302 bonds (distance) P-C4' energy: -80.875 flat angles C4'-P-C4' energy: -102.646 flat angles P-C4'-P energy: -74.937 tors. eta vs tors. theta energy: -149.780 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1880.495200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.495200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.895200 (E_RNA) where: Base-Base interactions energy: -1080.623 where: short stacking energy: -455.898 Base-Backbone interact. energy: -0.294 local terms energy: -498.977674 where: bonds (distance) C4'-P energy: -73.412 bonds (distance) P-C4' energy: -79.153 flat angles C4'-P-C4' energy: -114.149 flat angles P-C4'-P energy: -76.765 tors. eta vs tors. theta energy: -155.498 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1784.542329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.542329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.142329 (E_RNA) where: Base-Base interactions energy: -1032.836 where: short stacking energy: -423.063 Base-Backbone interact. energy: 1.908 local terms energy: -469.214575 where: bonds (distance) C4'-P energy: -77.089 bonds (distance) P-C4' energy: -85.389 flat angles C4'-P-C4' energy: -94.613 flat angles P-C4'-P energy: -69.444 tors. eta vs tors. theta energy: -142.680 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1694.270661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.270661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.470661 (E_RNA) where: Base-Base interactions energy: -943.384 where: short stacking energy: -387.371 Base-Backbone interact. energy: -0.999 local terms energy: -451.087041 where: bonds (distance) C4'-P energy: -90.014 bonds (distance) P-C4' energy: -71.556 flat angles C4'-P-C4' energy: -100.282 flat angles P-C4'-P energy: -51.906 tors. eta vs tors. theta energy: -137.328 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1616.160128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.160128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.160128 (E_RNA) where: Base-Base interactions energy: -919.321 where: short stacking energy: -375.650 Base-Backbone interact. energy: -2.130 local terms energy: -424.708461 where: bonds (distance) C4'-P energy: -65.772 bonds (distance) P-C4' energy: -79.872 flat angles C4'-P-C4' energy: -87.870 flat angles P-C4'-P energy: -46.056 tors. eta vs tors. theta energy: -145.138 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1559.401992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.401992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.601992 (E_RNA) where: Base-Base interactions energy: -911.295 where: short stacking energy: -350.947 Base-Backbone interact. energy: 0.104 local terms energy: -376.410744 where: bonds (distance) C4'-P energy: -71.635 bonds (distance) P-C4' energy: -62.635 flat angles C4'-P-C4' energy: -85.129 flat angles P-C4'-P energy: -56.231 tors. eta vs tors. theta energy: -100.781 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1487.024057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.024057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.024057 (E_RNA) where: Base-Base interactions energy: -832.928 where: short stacking energy: -319.977 Base-Backbone interact. energy: 9.807 local terms energy: -393.903540 where: bonds (distance) C4'-P energy: -77.056 bonds (distance) P-C4' energy: -74.292 flat angles C4'-P-C4' energy: -81.802 flat angles P-C4'-P energy: -53.629 tors. eta vs tors. theta energy: -107.125 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1311.051538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.051538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.051538 (E_RNA) where: Base-Base interactions energy: -745.037 where: short stacking energy: -278.385 Base-Backbone interact. energy: -1.338 local terms energy: -321.676546 where: bonds (distance) C4'-P energy: -63.495 bonds (distance) P-C4' energy: -55.511 flat angles C4'-P-C4' energy: -73.709 flat angles P-C4'-P energy: -42.028 tors. eta vs tors. theta energy: -86.933 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1229.197925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.197925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.797925 (E_RNA) where: Base-Base interactions energy: -675.295 where: short stacking energy: -270.066 Base-Backbone interact. energy: -1.925 local terms energy: -321.578155 where: bonds (distance) C4'-P energy: -63.154 bonds (distance) P-C4' energy: -67.301 flat angles C4'-P-C4' energy: -65.770 flat angles P-C4'-P energy: -51.168 tors. eta vs tors. theta energy: -74.186 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1927.559529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.559529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.359529 (E_RNA) where: Base-Base interactions energy: -1141.467 where: short stacking energy: -478.999 Base-Backbone interact. energy: -0.297 local terms energy: -499.596192 where: bonds (distance) C4'-P energy: -75.685 bonds (distance) P-C4' energy: -92.302 flat angles C4'-P-C4' energy: -99.558 flat angles P-C4'-P energy: -74.222 tors. eta vs tors. theta energy: -157.829 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1851.156402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.156402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.156402 (E_RNA) where: Base-Base interactions energy: -1076.221 where: short stacking energy: -437.099 Base-Backbone interact. energy: -0.434 local terms energy: -495.501642 where: bonds (distance) C4'-P energy: -85.089 bonds (distance) P-C4' energy: -89.519 flat angles C4'-P-C4' energy: -108.461 flat angles P-C4'-P energy: -71.698 tors. eta vs tors. theta energy: -140.735 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1866.023658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.023658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.423658 (E_RNA) where: Base-Base interactions energy: -1059.708 where: short stacking energy: -433.613 Base-Backbone interact. energy: -1.811 local terms energy: -512.904713 where: bonds (distance) C4'-P energy: -88.669 bonds (distance) P-C4' energy: -93.837 flat angles C4'-P-C4' energy: -104.784 flat angles P-C4'-P energy: -78.786 tors. eta vs tors. theta energy: -146.829 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1762.489209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.489209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.089209 (E_RNA) where: Base-Base interactions energy: -1007.213 where: short stacking energy: -406.235 Base-Backbone interact. energy: -3.036 local terms energy: -458.840261 where: bonds (distance) C4'-P energy: -84.161 bonds (distance) P-C4' energy: -76.082 flat angles C4'-P-C4' energy: -92.786 flat angles P-C4'-P energy: -64.214 tors. eta vs tors. theta energy: -141.598 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1705.831585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.831585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.631585 (E_RNA) where: Base-Base interactions energy: -994.448 where: short stacking energy: -415.448 Base-Backbone interact. energy: 5.866 local terms energy: -413.049999 where: bonds (distance) C4'-P energy: -82.851 bonds (distance) P-C4' energy: -75.395 flat angles C4'-P-C4' energy: -79.564 flat angles P-C4'-P energy: -45.778 tors. eta vs tors. theta energy: -129.462 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1644.538670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.538670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.738670 (E_RNA) where: Base-Base interactions energy: -922.096 where: short stacking energy: -383.225 Base-Backbone interact. energy: -0.239 local terms energy: -432.404060 where: bonds (distance) C4'-P energy: -85.059 bonds (distance) P-C4' energy: -77.015 flat angles C4'-P-C4' energy: -93.005 flat angles P-C4'-P energy: -52.732 tors. eta vs tors. theta energy: -124.593 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1574.903417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.903417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.303417 (E_RNA) where: Base-Base interactions energy: -897.181 where: short stacking energy: -356.075 Base-Backbone interact. energy: 0.224 local terms energy: -404.346389 where: bonds (distance) C4'-P energy: -67.688 bonds (distance) P-C4' energy: -68.705 flat angles C4'-P-C4' energy: -90.251 flat angles P-C4'-P energy: -64.095 tors. eta vs tors. theta energy: -113.608 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1438.878126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.878126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.278126 (E_RNA) where: Base-Base interactions energy: -802.295 where: short stacking energy: -331.554 Base-Backbone interact. energy: -0.488 local terms energy: -380.494588 where: bonds (distance) C4'-P energy: -67.292 bonds (distance) P-C4' energy: -91.648 flat angles C4'-P-C4' energy: -78.650 flat angles P-C4'-P energy: -53.429 tors. eta vs tors. theta energy: -89.476 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1299.687731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.687731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.687731 (E_RNA) where: Base-Base interactions energy: -695.946 where: short stacking energy: -271.794 Base-Backbone interact. energy: -0.287 local terms energy: -342.454756 where: bonds (distance) C4'-P energy: -51.279 bonds (distance) P-C4' energy: -69.576 flat angles C4'-P-C4' energy: -88.275 flat angles P-C4'-P energy: -44.880 tors. eta vs tors. theta energy: -88.444 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1242.222697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.222697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.622697 (E_RNA) where: Base-Base interactions energy: -663.513 where: short stacking energy: -259.379 Base-Backbone interact. energy: 0.130 local terms energy: -332.239672 where: bonds (distance) C4'-P energy: -62.724 bonds (distance) P-C4' energy: -66.076 flat angles C4'-P-C4' energy: -86.815 flat angles P-C4'-P energy: -45.941 tors. eta vs tors. theta energy: -70.683 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1924.529620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.529620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.129620 (E_RNA) where: Base-Base interactions energy: -1131.675 where: short stacking energy: -491.100 Base-Backbone interact. energy: -0.058 local terms energy: -499.396536 where: bonds (distance) C4'-P energy: -73.682 bonds (distance) P-C4' energy: -100.000 flat angles C4'-P-C4' energy: -99.807 flat angles P-C4'-P energy: -61.452 tors. eta vs tors. theta energy: -164.455 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1844.785749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.785749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.185749 (E_RNA) where: Base-Base interactions energy: -1052.491 where: short stacking energy: -454.319 Base-Backbone interact. energy: 0.821 local terms energy: -483.515413 where: bonds (distance) C4'-P energy: -81.552 bonds (distance) P-C4' energy: -90.922 flat angles C4'-P-C4' energy: -102.452 flat angles P-C4'-P energy: -62.464 tors. eta vs tors. theta energy: -146.124 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1857.823009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.823009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.623009 (E_RNA) where: Base-Base interactions energy: -1061.663 where: short stacking energy: -452.377 Base-Backbone interact. energy: -0.956 local terms energy: -491.004426 where: bonds (distance) C4'-P energy: -84.708 bonds (distance) P-C4' energy: -87.665 flat angles C4'-P-C4' energy: -103.638 flat angles P-C4'-P energy: -64.125 tors. eta vs tors. theta energy: -150.869 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1812.267751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.267751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.267751 (E_RNA) where: Base-Base interactions energy: -1046.456 where: short stacking energy: -442.020 Base-Backbone interact. energy: -1.613 local terms energy: -458.199038 where: bonds (distance) C4'-P energy: -84.594 bonds (distance) P-C4' energy: -67.408 flat angles C4'-P-C4' energy: -96.445 flat angles P-C4'-P energy: -61.772 tors. eta vs tors. theta energy: -147.981 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1687.800915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.800915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.400915 (E_RNA) where: Base-Base interactions energy: -964.763 where: short stacking energy: -389.977 Base-Backbone interact. energy: 0.781 local terms energy: -448.419356 where: bonds (distance) C4'-P energy: -87.079 bonds (distance) P-C4' energy: -80.666 flat angles C4'-P-C4' energy: -97.421 flat angles P-C4'-P energy: -50.478 tors. eta vs tors. theta energy: -132.775 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1644.264357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.264357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.864357 (E_RNA) where: Base-Base interactions energy: -962.202 where: short stacking energy: -384.300 Base-Backbone interact. energy: 1.600 local terms energy: -408.262941 where: bonds (distance) C4'-P energy: -66.753 bonds (distance) P-C4' energy: -69.185 flat angles C4'-P-C4' energy: -93.056 flat angles P-C4'-P energy: -50.762 tors. eta vs tors. theta energy: -128.506 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1607.253078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.253078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.453078 (E_RNA) where: Base-Base interactions energy: -930.100 where: short stacking energy: -365.841 Base-Backbone interact. energy: -2.542 local terms energy: -411.811250 where: bonds (distance) C4'-P energy: -66.787 bonds (distance) P-C4' energy: -82.664 flat angles C4'-P-C4' energy: -90.701 flat angles P-C4'-P energy: -57.552 tors. eta vs tors. theta energy: -114.107 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1446.506046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.506046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.306046 (E_RNA) where: Base-Base interactions energy: -784.815 where: short stacking energy: -303.406 Base-Backbone interact. energy: -0.772 local terms energy: -374.718967 where: bonds (distance) C4'-P energy: -79.903 bonds (distance) P-C4' energy: -69.112 flat angles C4'-P-C4' energy: -75.123 flat angles P-C4'-P energy: -51.241 tors. eta vs tors. theta energy: -99.340 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1316.792472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.792472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.592472 (E_RNA) where: Base-Base interactions energy: -730.307 where: short stacking energy: -291.770 Base-Backbone interact. energy: 4.319 local terms energy: -313.604090 where: bonds (distance) C4'-P energy: -62.101 bonds (distance) P-C4' energy: -71.060 flat angles C4'-P-C4' energy: -60.121 flat angles P-C4'-P energy: -49.267 tors. eta vs tors. theta energy: -71.055 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1250.653302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.653302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.453302 (E_RNA) where: Base-Base interactions energy: -665.511 where: short stacking energy: -267.873 Base-Backbone interact. energy: -0.422 local terms energy: -352.520761 where: bonds (distance) C4'-P energy: -78.160 bonds (distance) P-C4' energy: -67.953 flat angles C4'-P-C4' energy: -80.141 flat angles P-C4'-P energy: -49.888 tors. eta vs tors. theta energy: -76.379 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1917.724006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.724006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.924006 (E_RNA) where: Base-Base interactions energy: -1122.628 where: short stacking energy: -480.315 Base-Backbone interact. energy: -2.131 local terms energy: -494.165509 where: bonds (distance) C4'-P energy: -91.930 bonds (distance) P-C4' energy: -79.241 flat angles C4'-P-C4' energy: -104.670 flat angles P-C4'-P energy: -62.140 tors. eta vs tors. theta energy: -156.185 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1891.549888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.549888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.549888 (E_RNA) where: Base-Base interactions energy: -1063.982 where: short stacking energy: -449.564 Base-Backbone interact. energy: -1.315 local terms energy: -529.252736 where: bonds (distance) C4'-P energy: -87.214 bonds (distance) P-C4' energy: -92.884 flat angles C4'-P-C4' energy: -105.619 flat angles P-C4'-P energy: -79.567 tors. eta vs tors. theta energy: -163.969 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1802.994014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.994014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.594014 (E_RNA) where: Base-Base interactions energy: -1028.121 where: short stacking energy: -419.937 Base-Backbone interact. energy: -0.840 local terms energy: -471.633185 where: bonds (distance) C4'-P energy: -88.344 bonds (distance) P-C4' energy: -80.433 flat angles C4'-P-C4' energy: -101.698 flat angles P-C4'-P energy: -64.390 tors. eta vs tors. theta energy: -136.768 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1796.814232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.814232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.814232 (E_RNA) where: Base-Base interactions energy: -1009.596 where: short stacking energy: -417.204 Base-Backbone interact. energy: -1.530 local terms energy: -479.688626 where: bonds (distance) C4'-P energy: -90.549 bonds (distance) P-C4' energy: -74.807 flat angles C4'-P-C4' energy: -100.052 flat angles P-C4'-P energy: -69.258 tors. eta vs tors. theta energy: -145.023 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1705.081148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.081148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.681148 (E_RNA) where: Base-Base interactions energy: -967.068 where: short stacking energy: -402.088 Base-Backbone interact. energy: -0.585 local terms energy: -435.028418 where: bonds (distance) C4'-P energy: -77.237 bonds (distance) P-C4' energy: -79.397 flat angles C4'-P-C4' energy: -68.073 flat angles P-C4'-P energy: -69.973 tors. eta vs tors. theta energy: -140.347 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1615.098987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.098987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.498987 (E_RNA) where: Base-Base interactions energy: -885.904 where: short stacking energy: -377.337 Base-Backbone interact. energy: -0.876 local terms energy: -436.718971 where: bonds (distance) C4'-P energy: -63.840 bonds (distance) P-C4' energy: -82.038 flat angles C4'-P-C4' energy: -90.407 flat angles P-C4'-P energy: -61.061 tors. eta vs tors. theta energy: -139.373 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1548.242335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.242335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.842335 (E_RNA) where: Base-Base interactions energy: -887.659 where: short stacking energy: -346.166 Base-Backbone interact. energy: -2.249 local terms energy: -391.934475 where: bonds (distance) C4'-P energy: -85.640 bonds (distance) P-C4' energy: -79.470 flat angles C4'-P-C4' energy: -69.126 flat angles P-C4'-P energy: -48.071 tors. eta vs tors. theta energy: -109.627 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1456.764627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.764627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.564627 (E_RNA) where: Base-Base interactions energy: -831.167 where: short stacking energy: -332.053 Base-Backbone interact. energy: -0.800 local terms energy: -347.597674 where: bonds (distance) C4'-P energy: -63.158 bonds (distance) P-C4' energy: -67.609 flat angles C4'-P-C4' energy: -71.550 flat angles P-C4'-P energy: -43.605 tors. eta vs tors. theta energy: -101.677 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1422.460710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.460710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.260710 (E_RNA) where: Base-Base interactions energy: -785.686 where: short stacking energy: -339.618 Base-Backbone interact. energy: 2.798 local terms energy: -389.372490 where: bonds (distance) C4'-P energy: -65.363 bonds (distance) P-C4' energy: -79.125 flat angles C4'-P-C4' energy: -87.063 flat angles P-C4'-P energy: -56.088 tors. eta vs tors. theta energy: -101.733 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1236.272085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.272085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.272085 (E_RNA) where: Base-Base interactions energy: -663.880 where: short stacking energy: -243.886 Base-Backbone interact. energy: 1.971 local terms energy: -340.363163 where: bonds (distance) C4'-P energy: -65.462 bonds (distance) P-C4' energy: -78.602 flat angles C4'-P-C4' energy: -64.868 flat angles P-C4'-P energy: -46.089 tors. eta vs tors. theta energy: -85.341 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1924.315269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.315269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.515269 (E_RNA) where: Base-Base interactions energy: -1121.951 where: short stacking energy: -471.518 Base-Backbone interact. energy: 0.088 local terms energy: -503.652748 where: bonds (distance) C4'-P energy: -90.996 bonds (distance) P-C4' energy: -86.316 flat angles C4'-P-C4' energy: -101.558 flat angles P-C4'-P energy: -70.594 tors. eta vs tors. theta energy: -154.189 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1883.455952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.455952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.055952 (E_RNA) where: Base-Base interactions energy: -1074.690 where: short stacking energy: -468.347 Base-Backbone interact. energy: 2.714 local terms energy: -509.080495 where: bonds (distance) C4'-P energy: -86.113 bonds (distance) P-C4' energy: -83.108 flat angles C4'-P-C4' energy: -104.784 flat angles P-C4'-P energy: -77.974 tors. eta vs tors. theta energy: -157.102 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1827.655942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.655942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.855942 (E_RNA) where: Base-Base interactions energy: -1065.940 where: short stacking energy: -447.543 Base-Backbone interact. energy: 2.819 local terms energy: -465.734590 where: bonds (distance) C4'-P energy: -85.667 bonds (distance) P-C4' energy: -78.032 flat angles C4'-P-C4' energy: -101.025 flat angles P-C4'-P energy: -57.958 tors. eta vs tors. theta energy: -143.052 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1762.687692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.687692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.287692 (E_RNA) where: Base-Base interactions energy: -1026.292 where: short stacking energy: -432.221 Base-Backbone interact. energy: 0.283 local terms energy: -443.279630 where: bonds (distance) C4'-P energy: -81.594 bonds (distance) P-C4' energy: -71.877 flat angles C4'-P-C4' energy: -89.963 flat angles P-C4'-P energy: -61.593 tors. eta vs tors. theta energy: -138.253 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1699.926660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.926660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.926660 (E_RNA) where: Base-Base interactions energy: -980.505 where: short stacking energy: -411.307 Base-Backbone interact. energy: 0.490 local terms energy: -431.912407 where: bonds (distance) C4'-P energy: -68.750 bonds (distance) P-C4' energy: -75.432 flat angles C4'-P-C4' energy: -93.288 flat angles P-C4'-P energy: -59.842 tors. eta vs tors. theta energy: -134.600 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1627.592168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.592168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.192168 (E_RNA) where: Base-Base interactions energy: -936.243 where: short stacking energy: -365.575 Base-Backbone interact. energy: -0.409 local terms energy: -406.540413 where: bonds (distance) C4'-P energy: -59.801 bonds (distance) P-C4' energy: -74.786 flat angles C4'-P-C4' energy: -81.986 flat angles P-C4'-P energy: -61.870 tors. eta vs tors. theta energy: -128.098 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1580.043524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.043524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.843524 (E_RNA) where: Base-Base interactions energy: -926.031 where: short stacking energy: -367.943 Base-Backbone interact. energy: -1.574 local terms energy: -393.238116 where: bonds (distance) C4'-P energy: -80.197 bonds (distance) P-C4' energy: -78.060 flat angles C4'-P-C4' energy: -82.201 flat angles P-C4'-P energy: -46.025 tors. eta vs tors. theta energy: -106.755 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1484.927895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.927895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.727895 (E_RNA) where: Base-Base interactions energy: -830.691 where: short stacking energy: -319.450 Base-Backbone interact. energy: -1.217 local terms energy: -375.819857 where: bonds (distance) C4'-P energy: -73.428 bonds (distance) P-C4' energy: -76.217 flat angles C4'-P-C4' energy: -80.935 flat angles P-C4'-P energy: -48.368 tors. eta vs tors. theta energy: -96.871 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1400.804386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.804386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.804386 (E_RNA) where: Base-Base interactions energy: -785.921 where: short stacking energy: -321.819 Base-Backbone interact. energy: 0.085 local terms energy: -344.968331 where: bonds (distance) C4'-P energy: -55.475 bonds (distance) P-C4' energy: -63.308 flat angles C4'-P-C4' energy: -71.531 flat angles P-C4'-P energy: -55.833 tors. eta vs tors. theta energy: -98.821 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1361.733936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.733936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.333936 (E_RNA) where: Base-Base interactions energy: -763.662 where: short stacking energy: -288.685 Base-Backbone interact. energy: -0.330 local terms energy: -331.341886 where: bonds (distance) C4'-P energy: -68.955 bonds (distance) P-C4' energy: -60.284 flat angles C4'-P-C4' energy: -76.560 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -94.059 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1902.666041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.666041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.066041 (E_RNA) where: Base-Base interactions energy: -1122.173 where: short stacking energy: -450.489 Base-Backbone interact. energy: -1.689 local terms energy: -505.203701 where: bonds (distance) C4'-P energy: -97.673 bonds (distance) P-C4' energy: -78.799 flat angles C4'-P-C4' energy: -105.788 flat angles P-C4'-P energy: -70.734 tors. eta vs tors. theta energy: -152.209 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1888.292031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.292031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.492031 (E_RNA) where: Base-Base interactions energy: -1090.010 where: short stacking energy: -465.987 Base-Backbone interact. energy: 2.055 local terms energy: -501.536515 where: bonds (distance) C4'-P energy: -88.596 bonds (distance) P-C4' energy: -80.273 flat angles C4'-P-C4' energy: -104.328 flat angles P-C4'-P energy: -73.056 tors. eta vs tors. theta energy: -155.284 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1811.865119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.865119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.265119 (E_RNA) where: Base-Base interactions energy: -1052.668 where: short stacking energy: -429.080 Base-Backbone interact. energy: 0.047 local terms energy: -467.644456 where: bonds (distance) C4'-P energy: -70.785 bonds (distance) P-C4' energy: -85.065 flat angles C4'-P-C4' energy: -107.139 flat angles P-C4'-P energy: -63.481 tors. eta vs tors. theta energy: -141.176 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1792.371047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.371047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.771047 (E_RNA) where: Base-Base interactions energy: -1045.144 where: short stacking energy: -418.606 Base-Backbone interact. energy: -3.931 local terms energy: -451.696563 where: bonds (distance) C4'-P energy: -69.874 bonds (distance) P-C4' energy: -76.512 flat angles C4'-P-C4' energy: -95.078 flat angles P-C4'-P energy: -72.180 tors. eta vs tors. theta energy: -138.053 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1702.257137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.257137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.257137 (E_RNA) where: Base-Base interactions energy: -973.936 where: short stacking energy: -398.102 Base-Backbone interact. energy: -1.890 local terms energy: -438.430726 where: bonds (distance) C4'-P energy: -72.002 bonds (distance) P-C4' energy: -82.004 flat angles C4'-P-C4' energy: -96.573 flat angles P-C4'-P energy: -59.467 tors. eta vs tors. theta energy: -128.384 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1656.875899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.875899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.675899 (E_RNA) where: Base-Base interactions energy: -945.551 where: short stacking energy: -368.841 Base-Backbone interact. energy: 3.375 local terms energy: -410.499361 where: bonds (distance) C4'-P energy: -80.340 bonds (distance) P-C4' energy: -67.163 flat angles C4'-P-C4' energy: -81.871 flat angles P-C4'-P energy: -50.059 tors. eta vs tors. theta energy: -131.065 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1549.505980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.505980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.905980 (E_RNA) where: Base-Base interactions energy: -895.733 where: short stacking energy: -351.275 Base-Backbone interact. energy: -0.298 local terms energy: -406.875082 where: bonds (distance) C4'-P energy: -75.851 bonds (distance) P-C4' energy: -75.911 flat angles C4'-P-C4' energy: -90.493 flat angles P-C4'-P energy: -54.694 tors. eta vs tors. theta energy: -109.927 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1522.639248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.639248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.439248 (E_RNA) where: Base-Base interactions energy: -880.120 where: short stacking energy: -367.467 Base-Backbone interact. energy: 0.129 local terms energy: -365.448065 where: bonds (distance) C4'-P energy: -56.548 bonds (distance) P-C4' energy: -71.753 flat angles C4'-P-C4' energy: -74.023 flat angles P-C4'-P energy: -54.561 tors. eta vs tors. theta energy: -108.563 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1374.405272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.405272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.205272 (E_RNA) where: Base-Base interactions energy: -722.541 where: short stacking energy: -282.614 Base-Backbone interact. energy: 1.758 local terms energy: -376.422324 where: bonds (distance) C4'-P energy: -69.776 bonds (distance) P-C4' energy: -77.509 flat angles C4'-P-C4' energy: -78.772 flat angles P-C4'-P energy: -57.302 tors. eta vs tors. theta energy: -93.064 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1334.588348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.588348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.588348 (E_RNA) where: Base-Base interactions energy: -705.106 where: short stacking energy: -295.798 Base-Backbone interact. energy: 8.030 local terms energy: -367.512037 where: bonds (distance) C4'-P energy: -79.596 bonds (distance) P-C4' energy: -75.777 flat angles C4'-P-C4' energy: -71.501 flat angles P-C4'-P energy: -44.524 tors. eta vs tors. theta energy: -96.114 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1907.723270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.723270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.323270 (E_RNA) where: Base-Base interactions energy: -1121.764 where: short stacking energy: -482.810 Base-Backbone interact. energy: -0.916 local terms energy: -491.642717 where: bonds (distance) C4'-P energy: -92.235 bonds (distance) P-C4' energy: -82.333 flat angles C4'-P-C4' energy: -95.060 flat angles P-C4'-P energy: -62.268 tors. eta vs tors. theta energy: -159.746 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1895.542032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.542032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.742032 (E_RNA) where: Base-Base interactions energy: -1072.116 where: short stacking energy: -449.566 Base-Backbone interact. energy: -1.565 local terms energy: -523.061072 where: bonds (distance) C4'-P energy: -90.834 bonds (distance) P-C4' energy: -92.968 flat angles C4'-P-C4' energy: -111.029 flat angles P-C4'-P energy: -70.783 tors. eta vs tors. theta energy: -157.446 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1833.278291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.278291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.678291 (E_RNA) where: Base-Base interactions energy: -1037.900 where: short stacking energy: -445.060 Base-Backbone interact. energy: -2.528 local terms energy: -492.250687 where: bonds (distance) C4'-P energy: -84.614 bonds (distance) P-C4' energy: -84.069 flat angles C4'-P-C4' energy: -103.156 flat angles P-C4'-P energy: -74.723 tors. eta vs tors. theta energy: -145.689 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1796.790332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.790332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.790332 (E_RNA) where: Base-Base interactions energy: -1042.297 where: short stacking energy: -435.779 Base-Backbone interact. energy: 1.694 local terms energy: -468.187080 where: bonds (distance) C4'-P energy: -87.662 bonds (distance) P-C4' energy: -76.249 flat angles C4'-P-C4' energy: -98.292 flat angles P-C4'-P energy: -65.670 tors. eta vs tors. theta energy: -140.314 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1709.546354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.546354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.946354 (E_RNA) where: Base-Base interactions energy: -986.890 where: short stacking energy: -406.170 Base-Backbone interact. energy: -3.083 local terms energy: -445.973729 where: bonds (distance) C4'-P energy: -65.699 bonds (distance) P-C4' energy: -80.209 flat angles C4'-P-C4' energy: -98.455 flat angles P-C4'-P energy: -62.769 tors. eta vs tors. theta energy: -138.841 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1671.673949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.673949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.273949 (E_RNA) where: Base-Base interactions energy: -950.398 where: short stacking energy: -396.106 Base-Backbone interact. energy: 0.470 local terms energy: -428.345817 where: bonds (distance) C4'-P energy: -78.260 bonds (distance) P-C4' energy: -79.070 flat angles C4'-P-C4' energy: -93.476 flat angles P-C4'-P energy: -52.528 tors. eta vs tors. theta energy: -125.012 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1526.646000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.646000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.446000 (E_RNA) where: Base-Base interactions energy: -809.368 where: short stacking energy: -329.167 Base-Backbone interact. energy: 0.397 local terms energy: -440.474993 where: bonds (distance) C4'-P energy: -92.124 bonds (distance) P-C4' energy: -89.448 flat angles C4'-P-C4' energy: -82.291 flat angles P-C4'-P energy: -60.363 tors. eta vs tors. theta energy: -116.248 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1480.327758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.327758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.727758 (E_RNA) where: Base-Base interactions energy: -861.679 where: short stacking energy: -341.601 Base-Backbone interact. energy: -1.696 local terms energy: -370.352418 where: bonds (distance) C4'-P energy: -66.371 bonds (distance) P-C4' energy: -79.273 flat angles C4'-P-C4' energy: -83.388 flat angles P-C4'-P energy: -47.991 tors. eta vs tors. theta energy: -93.329 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1368.805474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.805474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.405474 (E_RNA) where: Base-Base interactions energy: -751.715 where: short stacking energy: -292.999 Base-Backbone interact. energy: -0.989 local terms energy: -331.701656 where: bonds (distance) C4'-P energy: -51.005 bonds (distance) P-C4' energy: -82.335 flat angles C4'-P-C4' energy: -60.869 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -99.755 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1308.089334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.089334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.289334 (E_RNA) where: Base-Base interactions energy: -715.098 where: short stacking energy: -267.553 Base-Backbone interact. energy: -1.279 local terms energy: -328.912963 where: bonds (distance) C4'-P energy: -57.699 bonds (distance) P-C4' energy: -66.041 flat angles C4'-P-C4' energy: -81.416 flat angles P-C4'-P energy: -45.236 tors. eta vs tors. theta energy: -78.521 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1908.969801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.969801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.569801 (E_RNA) where: Base-Base interactions energy: -1095.127 where: short stacking energy: -464.347 Base-Backbone interact. energy: -1.906 local terms energy: -518.536691 where: bonds (distance) C4'-P energy: -98.122 bonds (distance) P-C4' energy: -92.092 flat angles C4'-P-C4' energy: -97.394 flat angles P-C4'-P energy: -73.985 tors. eta vs tors. theta energy: -156.943 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1896.677746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.677746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.077746 (E_RNA) where: Base-Base interactions energy: -1084.477 where: short stacking energy: -484.534 Base-Backbone interact. energy: -0.754 local terms energy: -501.846275 where: bonds (distance) C4'-P energy: -94.352 bonds (distance) P-C4' energy: -78.839 flat angles C4'-P-C4' energy: -96.750 flat angles P-C4'-P energy: -65.168 tors. eta vs tors. theta energy: -166.737 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1835.919426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.919426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.519426 (E_RNA) where: Base-Base interactions energy: -1058.845 where: short stacking energy: -455.092 Base-Backbone interact. energy: -2.037 local terms energy: -481.637506 where: bonds (distance) C4'-P energy: -75.964 bonds (distance) P-C4' energy: -74.839 flat angles C4'-P-C4' energy: -109.357 flat angles P-C4'-P energy: -71.547 tors. eta vs tors. theta energy: -149.931 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1796.384189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.384189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.584189 (E_RNA) where: Base-Base interactions energy: -1046.540 where: short stacking energy: -421.449 Base-Backbone interact. energy: 1.779 local terms energy: -452.823052 where: bonds (distance) C4'-P energy: -77.144 bonds (distance) P-C4' energy: -74.554 flat angles C4'-P-C4' energy: -99.918 flat angles P-C4'-P energy: -65.145 tors. eta vs tors. theta energy: -136.063 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1700.986827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.986827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.386827 (E_RNA) where: Base-Base interactions energy: -981.039 where: short stacking energy: -412.251 Base-Backbone interact. energy: -1.839 local terms energy: -426.508943 where: bonds (distance) C4'-P energy: -73.731 bonds (distance) P-C4' energy: -78.409 flat angles C4'-P-C4' energy: -81.459 flat angles P-C4'-P energy: -50.535 tors. eta vs tors. theta energy: -142.375 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1619.645511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.645511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.445511 (E_RNA) where: Base-Base interactions energy: -907.478 where: short stacking energy: -367.453 Base-Backbone interact. energy: -0.096 local terms energy: -416.870945 where: bonds (distance) C4'-P energy: -84.603 bonds (distance) P-C4' energy: -60.563 flat angles C4'-P-C4' energy: -86.625 flat angles P-C4'-P energy: -66.053 tors. eta vs tors. theta energy: -119.026 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1508.310038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.310038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.510038 (E_RNA) where: Base-Base interactions energy: -804.081 where: short stacking energy: -335.602 Base-Backbone interact. energy: -0.025 local terms energy: -423.404769 where: bonds (distance) C4'-P energy: -84.522 bonds (distance) P-C4' energy: -72.650 flat angles C4'-P-C4' energy: -91.471 flat angles P-C4'-P energy: -60.127 tors. eta vs tors. theta energy: -114.635 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1455.210752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.210752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.210752 (E_RNA) where: Base-Base interactions energy: -805.478 where: short stacking energy: -332.183 Base-Backbone interact. energy: -0.354 local terms energy: -415.378373 where: bonds (distance) C4'-P energy: -77.471 bonds (distance) P-C4' energy: -88.392 flat angles C4'-P-C4' energy: -92.340 flat angles P-C4'-P energy: -49.039 tors. eta vs tors. theta energy: -108.136 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1369.513469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.513469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.113469 (E_RNA) where: Base-Base interactions energy: -760.955 where: short stacking energy: -302.552 Base-Backbone interact. energy: 0.745 local terms energy: -324.903376 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -78.529 flat angles P-C4'-P energy: -55.724 tors. eta vs tors. theta energy: -96.546 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1309.112695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.112695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.712695 (E_RNA) where: Base-Base interactions energy: -700.598 where: short stacking energy: -273.931 Base-Backbone interact. energy: 1.335 local terms energy: -352.450257 where: bonds (distance) C4'-P energy: -80.510 bonds (distance) P-C4' energy: -65.685 flat angles C4'-P-C4' energy: -81.686 flat angles P-C4'-P energy: -52.442 tors. eta vs tors. theta energy: -72.126 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1905.519484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.519484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.519484 (E_RNA) where: Base-Base interactions energy: -1133.210 where: short stacking energy: -462.574 Base-Backbone interact. energy: 0.194 local terms energy: -493.503634 where: bonds (distance) C4'-P energy: -87.647 bonds (distance) P-C4' energy: -81.677 flat angles C4'-P-C4' energy: -97.598 flat angles P-C4'-P energy: -70.767 tors. eta vs tors. theta energy: -155.814 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1891.977618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.977618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.777618 (E_RNA) where: Base-Base interactions energy: -1094.792 where: short stacking energy: -475.565 Base-Backbone interact. energy: -0.705 local terms energy: -501.280094 where: bonds (distance) C4'-P energy: -79.690 bonds (distance) P-C4' energy: -85.892 flat angles C4'-P-C4' energy: -104.424 flat angles P-C4'-P energy: -71.928 tors. eta vs tors. theta energy: -159.347 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1825.867889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.867889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.867889 (E_RNA) where: Base-Base interactions energy: -1063.106 where: short stacking energy: -440.718 Base-Backbone interact. energy: -2.106 local terms energy: -472.656052 where: bonds (distance) C4'-P energy: -70.910 bonds (distance) P-C4' energy: -91.407 flat angles C4'-P-C4' energy: -86.151 flat angles P-C4'-P energy: -80.173 tors. eta vs tors. theta energy: -144.015 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1777.942364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.942364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.142364 (E_RNA) where: Base-Base interactions energy: -1015.056 where: short stacking energy: -433.250 Base-Backbone interact. energy: -3.251 local terms energy: -442.835527 where: bonds (distance) C4'-P energy: -72.153 bonds (distance) P-C4' energy: -73.226 flat angles C4'-P-C4' energy: -90.476 flat angles P-C4'-P energy: -60.103 tors. eta vs tors. theta energy: -146.877 Dist. restrs. and SS energy: -316.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1666.058779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.058779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.858779 (E_RNA) where: Base-Base interactions energy: -953.520 where: short stacking energy: -403.166 Base-Backbone interact. energy: 1.715 local terms energy: -437.053976 where: bonds (distance) C4'-P energy: -81.025 bonds (distance) P-C4' energy: -70.627 flat angles C4'-P-C4' energy: -89.316 flat angles P-C4'-P energy: -66.242 tors. eta vs tors. theta energy: -129.844 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1624.895791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.895791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.095791 (E_RNA) where: Base-Base interactions energy: -908.146 where: short stacking energy: -377.404 Base-Backbone interact. energy: 1.148 local terms energy: -437.097725 where: bonds (distance) C4'-P energy: -84.491 bonds (distance) P-C4' energy: -84.419 flat angles C4'-P-C4' energy: -82.396 flat angles P-C4'-P energy: -62.902 tors. eta vs tors. theta energy: -122.890 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1474.974730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.974730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.574730 (E_RNA) where: Base-Base interactions energy: -876.110 where: short stacking energy: -374.215 Base-Backbone interact. energy: -2.191 local terms energy: -348.273778 where: bonds (distance) C4'-P energy: -66.136 bonds (distance) P-C4' energy: -49.788 flat angles C4'-P-C4' energy: -84.792 flat angles P-C4'-P energy: -48.147 tors. eta vs tors. theta energy: -99.411 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1487.153861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.153861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.553861 (E_RNA) where: Base-Base interactions energy: -853.002 where: short stacking energy: -349.086 Base-Backbone interact. energy: -1.662 local terms energy: -385.889206 where: bonds (distance) C4'-P energy: -69.143 bonds (distance) P-C4' energy: -74.911 flat angles C4'-P-C4' energy: -86.685 flat angles P-C4'-P energy: -44.936 tors. eta vs tors. theta energy: -110.214 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1442.725367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.725367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.125367 (E_RNA) where: Base-Base interactions energy: -789.128 where: short stacking energy: -341.268 Base-Backbone interact. energy: 0.454 local terms energy: -380.451404 where: bonds (distance) C4'-P energy: -72.719 bonds (distance) P-C4' energy: -79.564 flat angles C4'-P-C4' energy: -64.734 flat angles P-C4'-P energy: -48.159 tors. eta vs tors. theta energy: -115.275 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1327.352159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.352159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.552159 (E_RNA) where: Base-Base interactions energy: -728.975 where: short stacking energy: -293.976 Base-Backbone interact. energy: 0.719 local terms energy: -336.296643 where: bonds (distance) C4'-P energy: -61.806 bonds (distance) P-C4' energy: -81.317 flat angles C4'-P-C4' energy: -64.896 flat angles P-C4'-P energy: -39.756 tors. eta vs tors. theta energy: -88.522 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1894.130331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.130331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.530331 (E_RNA) where: Base-Base interactions energy: -1084.328 where: short stacking energy: -462.505 Base-Backbone interact. energy: 3.087 local terms energy: -512.289198 where: bonds (distance) C4'-P energy: -96.124 bonds (distance) P-C4' energy: -95.631 flat angles C4'-P-C4' energy: -97.933 flat angles P-C4'-P energy: -69.338 tors. eta vs tors. theta energy: -153.263 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1909.035178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.035178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.035178 (E_RNA) where: Base-Base interactions energy: -1123.211 where: short stacking energy: -470.394 Base-Backbone interact. energy: 0.884 local terms energy: -498.708905 where: bonds (distance) C4'-P energy: -75.905 bonds (distance) P-C4' energy: -87.153 flat angles C4'-P-C4' energy: -104.178 flat angles P-C4'-P energy: -66.395 tors. eta vs tors. theta energy: -165.078 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1843.903343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.903343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.303343 (E_RNA) where: Base-Base interactions energy: -1066.601 where: short stacking energy: -440.198 Base-Backbone interact. energy: 5.440 local terms energy: -491.141735 where: bonds (distance) C4'-P energy: -79.633 bonds (distance) P-C4' energy: -93.553 flat angles C4'-P-C4' energy: -103.359 flat angles P-C4'-P energy: -73.888 tors. eta vs tors. theta energy: -140.709 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1787.110123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.110123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.110123 (E_RNA) where: Base-Base interactions energy: -1076.934 where: short stacking energy: -444.047 Base-Backbone interact. energy: 5.246 local terms energy: -445.422509 where: bonds (distance) C4'-P energy: -75.319 bonds (distance) P-C4' energy: -71.013 flat angles C4'-P-C4' energy: -91.142 flat angles P-C4'-P energy: -64.840 tors. eta vs tors. theta energy: -143.109 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1710.925643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.925643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.525643 (E_RNA) where: Base-Base interactions energy: -991.858 where: short stacking energy: -424.772 Base-Backbone interact. energy: -0.921 local terms energy: -442.746636 where: bonds (distance) C4'-P energy: -83.216 bonds (distance) P-C4' energy: -62.934 flat angles C4'-P-C4' energy: -100.349 flat angles P-C4'-P energy: -54.534 tors. eta vs tors. theta energy: -141.714 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1620.357083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.357083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.957083 (E_RNA) where: Base-Base interactions energy: -923.388 where: short stacking energy: -391.910 Base-Backbone interact. energy: 4.511 local terms energy: -417.080722 where: bonds (distance) C4'-P energy: -80.510 bonds (distance) P-C4' energy: -62.097 flat angles C4'-P-C4' energy: -75.296 flat angles P-C4'-P energy: -62.879 tors. eta vs tors. theta energy: -136.299 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1547.482349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.482349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.682349 (E_RNA) where: Base-Base interactions energy: -905.634 where: short stacking energy: -363.914 Base-Backbone interact. energy: 1.207 local terms energy: -398.254631 where: bonds (distance) C4'-P energy: -75.283 bonds (distance) P-C4' energy: -65.244 flat angles C4'-P-C4' energy: -75.779 flat angles P-C4'-P energy: -60.195 tors. eta vs tors. theta energy: -121.754 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1485.104004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.104004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.904004 (E_RNA) where: Base-Base interactions energy: -865.859 where: short stacking energy: -333.646 Base-Backbone interact. energy: -1.532 local terms energy: -349.513274 where: bonds (distance) C4'-P energy: -52.449 bonds (distance) P-C4' energy: -77.541 flat angles C4'-P-C4' energy: -78.524 flat angles P-C4'-P energy: -47.721 tors. eta vs tors. theta energy: -93.279 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1416.987799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.987799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.787799 (E_RNA) where: Base-Base interactions energy: -766.863 where: short stacking energy: -326.834 Base-Backbone interact. energy: -1.595 local terms energy: -371.330350 where: bonds (distance) C4'-P energy: -68.108 bonds (distance) P-C4' energy: -71.072 flat angles C4'-P-C4' energy: -82.648 flat angles P-C4'-P energy: -49.644 tors. eta vs tors. theta energy: -99.858 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1294.107871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.107871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.107871 (E_RNA) where: Base-Base interactions energy: -696.105 where: short stacking energy: -279.905 Base-Backbone interact. energy: -3.192 local terms energy: -342.811381 where: bonds (distance) C4'-P energy: -78.213 bonds (distance) P-C4' energy: -75.572 flat angles C4'-P-C4' energy: -60.042 flat angles P-C4'-P energy: -47.053 tors. eta vs tors. theta energy: -81.930 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1903.778602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.778602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.778602 (E_RNA) where: Base-Base interactions energy: -1106.256 where: short stacking energy: -460.708 Base-Backbone interact. energy: -1.592 local terms energy: -489.930209 where: bonds (distance) C4'-P energy: -76.515 bonds (distance) P-C4' energy: -85.701 flat angles C4'-P-C4' energy: -108.157 flat angles P-C4'-P energy: -68.996 tors. eta vs tors. theta energy: -150.561 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1907.772540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.772540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.972540 (E_RNA) where: Base-Base interactions energy: -1096.806 where: short stacking energy: -478.503 Base-Backbone interact. energy: -0.586 local terms energy: -502.581025 where: bonds (distance) C4'-P energy: -79.431 bonds (distance) P-C4' energy: -92.436 flat angles C4'-P-C4' energy: -105.116 flat angles P-C4'-P energy: -68.169 tors. eta vs tors. theta energy: -157.429 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1832.455675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.455675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.455675 (E_RNA) where: Base-Base interactions energy: -1059.974 where: short stacking energy: -448.413 Base-Backbone interact. energy: -0.458 local terms energy: -484.024255 where: bonds (distance) C4'-P energy: -73.468 bonds (distance) P-C4' energy: -83.787 flat angles C4'-P-C4' energy: -106.439 flat angles P-C4'-P energy: -76.459 tors. eta vs tors. theta energy: -143.870 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1790.803086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.803086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.403086 (E_RNA) where: Base-Base interactions energy: -1005.938 where: short stacking energy: -419.148 Base-Backbone interact. energy: -0.089 local terms energy: -491.375646 where: bonds (distance) C4'-P energy: -86.233 bonds (distance) P-C4' energy: -88.654 flat angles C4'-P-C4' energy: -98.981 flat angles P-C4'-P energy: -80.170 tors. eta vs tors. theta energy: -137.337 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1723.171276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.171276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.771276 (E_RNA) where: Base-Base interactions energy: -1002.479 where: short stacking energy: -432.500 Base-Backbone interact. energy: -1.567 local terms energy: -434.725410 where: bonds (distance) C4'-P energy: -67.978 bonds (distance) P-C4' energy: -68.700 flat angles C4'-P-C4' energy: -97.059 flat angles P-C4'-P energy: -56.333 tors. eta vs tors. theta energy: -144.655 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1626.535411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.535411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.935411 (E_RNA) where: Base-Base interactions energy: -897.064 where: short stacking energy: -382.737 Base-Backbone interact. energy: 0.388 local terms energy: -429.260131 where: bonds (distance) C4'-P energy: -78.772 bonds (distance) P-C4' energy: -82.859 flat angles C4'-P-C4' energy: -85.443 flat angles P-C4'-P energy: -55.349 tors. eta vs tors. theta energy: -126.837 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1542.222396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.222396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.022396 (E_RNA) where: Base-Base interactions energy: -872.144 where: short stacking energy: -347.639 Base-Backbone interact. energy: -1.378 local terms energy: -409.499912 where: bonds (distance) C4'-P energy: -76.051 bonds (distance) P-C4' energy: -73.089 flat angles C4'-P-C4' energy: -90.433 flat angles P-C4'-P energy: -51.806 tors. eta vs tors. theta energy: -118.121 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1458.711126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.711126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.511126 (E_RNA) where: Base-Base interactions energy: -819.865 where: short stacking energy: -307.862 Base-Backbone interact. energy: 0.184 local terms energy: -370.830837 where: bonds (distance) C4'-P energy: -64.910 bonds (distance) P-C4' energy: -70.159 flat angles C4'-P-C4' energy: -95.005 flat angles P-C4'-P energy: -45.836 tors. eta vs tors. theta energy: -94.921 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1457.985216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.985216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.385216 (E_RNA) where: Base-Base interactions energy: -792.367 where: short stacking energy: -324.354 Base-Backbone interact. energy: -0.290 local terms energy: -391.727578 where: bonds (distance) C4'-P energy: -60.525 bonds (distance) P-C4' energy: -82.017 flat angles C4'-P-C4' energy: -82.216 flat angles P-C4'-P energy: -55.951 tors. eta vs tors. theta energy: -111.019 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1301.870793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.870793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.070793 (E_RNA) where: Base-Base interactions energy: -728.049 where: short stacking energy: -279.967 Base-Backbone interact. energy: 2.638 local terms energy: -313.659453 where: bonds (distance) C4'-P energy: -60.450 bonds (distance) P-C4' energy: -64.287 flat angles C4'-P-C4' energy: -67.700 flat angles P-C4'-P energy: -50.137 tors. eta vs tors. theta energy: -71.086 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1918.659981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.659981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.059981 (E_RNA) where: Base-Base interactions energy: -1104.178 where: short stacking energy: -462.609 Base-Backbone interact. energy: -0.310 local terms energy: -513.571317 where: bonds (distance) C4'-P energy: -84.690 bonds (distance) P-C4' energy: -88.764 flat angles C4'-P-C4' energy: -106.378 flat angles P-C4'-P energy: -72.337 tors. eta vs tors. theta energy: -161.402 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1893.736664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.736664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.336664 (E_RNA) where: Base-Base interactions energy: -1084.645 where: short stacking energy: -456.570 Base-Backbone interact. energy: -0.426 local terms energy: -515.265667 where: bonds (distance) C4'-P energy: -94.259 bonds (distance) P-C4' energy: -92.010 flat angles C4'-P-C4' energy: -102.676 flat angles P-C4'-P energy: -68.110 tors. eta vs tors. theta energy: -158.211 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1847.537882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.537882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.537882 (E_RNA) where: Base-Base interactions energy: -1061.365 where: short stacking energy: -437.055 Base-Backbone interact. energy: -0.155 local terms energy: -480.018408 where: bonds (distance) C4'-P energy: -81.359 bonds (distance) P-C4' energy: -91.279 flat angles C4'-P-C4' energy: -96.804 flat angles P-C4'-P energy: -65.317 tors. eta vs tors. theta energy: -145.259 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1788.111469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.111469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.911469 (E_RNA) where: Base-Base interactions energy: -1013.164 where: short stacking energy: -437.911 Base-Backbone interact. energy: -1.499 local terms energy: -478.248745 where: bonds (distance) C4'-P energy: -84.544 bonds (distance) P-C4' energy: -80.074 flat angles C4'-P-C4' energy: -99.878 flat angles P-C4'-P energy: -73.471 tors. eta vs tors. theta energy: -140.282 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1724.420638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.420638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.220638 (E_RNA) where: Base-Base interactions energy: -994.014 where: short stacking energy: -407.536 Base-Backbone interact. energy: 0.187 local terms energy: -435.393277 where: bonds (distance) C4'-P energy: -80.682 bonds (distance) P-C4' energy: -63.310 flat angles C4'-P-C4' energy: -87.051 flat angles P-C4'-P energy: -58.694 tors. eta vs tors. theta energy: -145.656 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1660.984699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.984699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.984699 (E_RNA) where: Base-Base interactions energy: -945.310 where: short stacking energy: -393.451 Base-Backbone interact. energy: -1.936 local terms energy: -434.739400 where: bonds (distance) C4'-P energy: -77.216 bonds (distance) P-C4' energy: -85.368 flat angles C4'-P-C4' energy: -92.504 flat angles P-C4'-P energy: -52.491 tors. eta vs tors. theta energy: -127.160 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1537.580582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.580582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.580582 (E_RNA) where: Base-Base interactions energy: -881.675 where: short stacking energy: -348.368 Base-Backbone interact. energy: -1.049 local terms energy: -402.856790 where: bonds (distance) C4'-P energy: -62.047 bonds (distance) P-C4' energy: -82.465 flat angles C4'-P-C4' energy: -87.708 flat angles P-C4'-P energy: -56.767 tors. eta vs tors. theta energy: -113.869 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1462.807194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.807194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.007194 (E_RNA) where: Base-Base interactions energy: -804.174 where: short stacking energy: -335.478 Base-Backbone interact. energy: 1.671 local terms energy: -406.504354 where: bonds (distance) C4'-P energy: -67.150 bonds (distance) P-C4' energy: -77.653 flat angles C4'-P-C4' energy: -90.333 flat angles P-C4'-P energy: -53.466 tors. eta vs tors. theta energy: -117.902 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1385.714330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.714330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.914330 (E_RNA) where: Base-Base interactions energy: -793.621 where: short stacking energy: -304.415 Base-Backbone interact. energy: 0.764 local terms energy: -348.057610 where: bonds (distance) C4'-P energy: -60.751 bonds (distance) P-C4' energy: -64.251 flat angles C4'-P-C4' energy: -84.137 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -97.758 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1281.443238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.443238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.843238 (E_RNA) where: Base-Base interactions energy: -674.714 where: short stacking energy: -276.340 Base-Backbone interact. energy: -0.971 local terms energy: -341.157861 where: bonds (distance) C4'-P energy: -57.741 bonds (distance) P-C4' energy: -79.404 flat angles C4'-P-C4' energy: -78.990 flat angles P-C4'-P energy: -43.807 tors. eta vs tors. theta energy: -81.216 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1928.029782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.029782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.629782 (E_RNA) where: Base-Base interactions energy: -1138.325 where: short stacking energy: -468.859 Base-Backbone interact. energy: -1.326 local terms energy: -503.978470 where: bonds (distance) C4'-P energy: -90.818 bonds (distance) P-C4' energy: -78.100 flat angles C4'-P-C4' energy: -107.581 flat angles P-C4'-P energy: -69.430 tors. eta vs tors. theta energy: -158.050 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1903.980429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.980429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.580429 (E_RNA) where: Base-Base interactions energy: -1074.442 where: short stacking energy: -447.336 Base-Backbone interact. energy: -0.758 local terms energy: -517.380330 where: bonds (distance) C4'-P energy: -97.008 bonds (distance) P-C4' energy: -89.823 flat angles C4'-P-C4' energy: -101.490 flat angles P-C4'-P energy: -67.331 tors. eta vs tors. theta energy: -161.728 Dist. restrs. and SS energy: -311.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1843.115501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.115501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.315501 (E_RNA) where: Base-Base interactions energy: -1041.240 where: short stacking energy: -428.928 Base-Backbone interact. energy: -0.767 local terms energy: -511.308752 where: bonds (distance) C4'-P energy: -85.449 bonds (distance) P-C4' energy: -95.156 flat angles C4'-P-C4' energy: -107.317 flat angles P-C4'-P energy: -74.045 tors. eta vs tors. theta energy: -149.342 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1772.782854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.782854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.382854 (E_RNA) where: Base-Base interactions energy: -1040.590 where: short stacking energy: -432.120 Base-Backbone interact. energy: 1.490 local terms energy: -449.282605 where: bonds (distance) C4'-P energy: -77.332 bonds (distance) P-C4' energy: -86.475 flat angles C4'-P-C4' energy: -92.177 flat angles P-C4'-P energy: -48.773 tors. eta vs tors. theta energy: -144.526 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1695.176779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.176779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.976779 (E_RNA) where: Base-Base interactions energy: -955.694 where: short stacking energy: -417.098 Base-Backbone interact. energy: -1.383 local terms energy: -451.899938 where: bonds (distance) C4'-P energy: -66.169 bonds (distance) P-C4' energy: -85.589 flat angles C4'-P-C4' energy: -94.010 flat angles P-C4'-P energy: -62.132 tors. eta vs tors. theta energy: -144.000 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1640.386610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.386610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.386610 (E_RNA) where: Base-Base interactions energy: -936.159 where: short stacking energy: -388.952 Base-Backbone interact. energy: 1.719 local terms energy: -408.945928 where: bonds (distance) C4'-P energy: -65.591 bonds (distance) P-C4' energy: -67.394 flat angles C4'-P-C4' energy: -88.082 flat angles P-C4'-P energy: -58.854 tors. eta vs tors. theta energy: -129.025 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1527.830706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.830706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.830706 (E_RNA) where: Base-Base interactions energy: -845.414 where: short stacking energy: -351.593 Base-Backbone interact. energy: -1.188 local terms energy: -429.228964 where: bonds (distance) C4'-P energy: -69.949 bonds (distance) P-C4' energy: -96.436 flat angles C4'-P-C4' energy: -74.985 flat angles P-C4'-P energy: -60.931 tors. eta vs tors. theta energy: -126.928 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1502.842286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.842286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.242286 (E_RNA) where: Base-Base interactions energy: -839.691 where: short stacking energy: -372.442 Base-Backbone interact. energy: -0.037 local terms energy: -398.513814 where: bonds (distance) C4'-P energy: -80.021 bonds (distance) P-C4' energy: -68.311 flat angles C4'-P-C4' energy: -74.842 flat angles P-C4'-P energy: -57.092 tors. eta vs tors. theta energy: -118.247 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1365.816831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.816831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.816831 (E_RNA) where: Base-Base interactions energy: -737.336 where: short stacking energy: -269.135 Base-Backbone interact. energy: -1.144 local terms energy: -366.336658 where: bonds (distance) C4'-P energy: -77.777 bonds (distance) P-C4' energy: -71.944 flat angles C4'-P-C4' energy: -68.610 flat angles P-C4'-P energy: -53.595 tors. eta vs tors. theta energy: -94.411 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1241.307605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.307605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.707605 (E_RNA) where: Base-Base interactions energy: -703.693 where: short stacking energy: -258.284 Base-Backbone interact. energy: 2.169 local terms energy: -293.184194 where: bonds (distance) C4'-P energy: -76.110 bonds (distance) P-C4' energy: -54.562 flat angles C4'-P-C4' energy: -51.701 flat angles P-C4'-P energy: -44.759 tors. eta vs tors. theta energy: -66.053 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1910.437586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.437586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.037586 (E_RNA) where: Base-Base interactions energy: -1097.968 where: short stacking energy: -467.589 Base-Backbone interact. energy: -1.090 local terms energy: -517.979109 where: bonds (distance) C4'-P energy: -93.485 bonds (distance) P-C4' energy: -86.795 flat angles C4'-P-C4' energy: -110.027 flat angles P-C4'-P energy: -67.191 tors. eta vs tors. theta energy: -160.481 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1908.667201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.667201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.067201 (E_RNA) where: Base-Base interactions energy: -1063.266 where: short stacking energy: -462.402 Base-Backbone interact. energy: -0.792 local terms energy: -535.008615 where: bonds (distance) C4'-P energy: -93.390 bonds (distance) P-C4' energy: -98.728 flat angles C4'-P-C4' energy: -111.205 flat angles P-C4'-P energy: -74.535 tors. eta vs tors. theta energy: -157.150 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1818.033084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.033084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.833084 (E_RNA) where: Base-Base interactions energy: -1051.618 where: short stacking energy: -431.656 Base-Backbone interact. energy: 2.525 local terms energy: -473.740118 where: bonds (distance) C4'-P energy: -80.568 bonds (distance) P-C4' energy: -97.487 flat angles C4'-P-C4' energy: -92.477 flat angles P-C4'-P energy: -63.404 tors. eta vs tors. theta energy: -139.804 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1784.276244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.276244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.876244 (E_RNA) where: Base-Base interactions energy: -1018.624 where: short stacking energy: -439.989 Base-Backbone interact. energy: 0.708 local terms energy: -481.960114 where: bonds (distance) C4'-P energy: -74.902 bonds (distance) P-C4' energy: -81.031 flat angles C4'-P-C4' energy: -103.153 flat angles P-C4'-P energy: -71.659 tors. eta vs tors. theta energy: -151.214 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1727.651280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.651280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.651280 (E_RNA) where: Base-Base interactions energy: -976.523 where: short stacking energy: -412.328 Base-Backbone interact. energy: -0.461 local terms energy: -471.666978 where: bonds (distance) C4'-P energy: -86.539 bonds (distance) P-C4' energy: -86.218 flat angles C4'-P-C4' energy: -95.104 flat angles P-C4'-P energy: -63.053 tors. eta vs tors. theta energy: -140.752 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1698.229867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.229867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.429867 (E_RNA) where: Base-Base interactions energy: -953.774 where: short stacking energy: -399.426 Base-Backbone interact. energy: -1.008 local terms energy: -453.648349 where: bonds (distance) C4'-P energy: -84.244 bonds (distance) P-C4' energy: -80.285 flat angles C4'-P-C4' energy: -79.176 flat angles P-C4'-P energy: -69.773 tors. eta vs tors. theta energy: -140.169 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1589.437547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.437547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.237547 (E_RNA) where: Base-Base interactions energy: -916.445 where: short stacking energy: -389.444 Base-Backbone interact. energy: -1.532 local terms energy: -421.259983 where: bonds (distance) C4'-P energy: -69.888 bonds (distance) P-C4' energy: -71.664 flat angles C4'-P-C4' energy: -91.707 flat angles P-C4'-P energy: -63.093 tors. eta vs tors. theta energy: -124.908 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1473.445722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.445722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.445722 (E_RNA) where: Base-Base interactions energy: -820.859 where: short stacking energy: -333.092 Base-Backbone interact. energy: -0.057 local terms energy: -373.529663 where: bonds (distance) C4'-P energy: -65.323 bonds (distance) P-C4' energy: -74.290 flat angles C4'-P-C4' energy: -71.868 flat angles P-C4'-P energy: -53.728 tors. eta vs tors. theta energy: -108.321 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1446.636806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.636806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.636806 (E_RNA) where: Base-Base interactions energy: -793.630 where: short stacking energy: -304.239 Base-Backbone interact. energy: -1.221 local terms energy: -372.785030 where: bonds (distance) C4'-P energy: -52.446 bonds (distance) P-C4' energy: -85.347 flat angles C4'-P-C4' energy: -78.420 flat angles P-C4'-P energy: -56.516 tors. eta vs tors. theta energy: -100.056 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1276.651765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.651765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.051765 (E_RNA) where: Base-Base interactions energy: -714.873 where: short stacking energy: -294.785 Base-Backbone interact. energy: -3.259 local terms energy: -329.919484 where: bonds (distance) C4'-P energy: -74.997 bonds (distance) P-C4' energy: -60.964 flat angles C4'-P-C4' energy: -77.178 flat angles P-C4'-P energy: -48.189 tors. eta vs tors. theta energy: -68.592 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1915.092131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.092131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.492131 (E_RNA) where: Base-Base interactions energy: -1104.117 where: short stacking energy: -459.244 Base-Backbone interact. energy: -1.518 local terms energy: -508.857576 where: bonds (distance) C4'-P energy: -90.552 bonds (distance) P-C4' energy: -86.918 flat angles C4'-P-C4' energy: -102.374 flat angles P-C4'-P energy: -76.041 tors. eta vs tors. theta energy: -152.972 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1889.539674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.539674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.539674 (E_RNA) where: Base-Base interactions energy: -1085.999 where: short stacking energy: -478.225 Base-Backbone interact. energy: -0.794 local terms energy: -505.746782 where: bonds (distance) C4'-P energy: -91.401 bonds (distance) P-C4' energy: -83.980 flat angles C4'-P-C4' energy: -107.365 flat angles P-C4'-P energy: -61.132 tors. eta vs tors. theta energy: -161.869 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1859.623588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.623588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.023588 (E_RNA) where: Base-Base interactions energy: -1081.172 where: short stacking energy: -444.284 Base-Backbone interact. energy: 2.003 local terms energy: -488.854034 where: bonds (distance) C4'-P energy: -84.097 bonds (distance) P-C4' energy: -82.326 flat angles C4'-P-C4' energy: -105.227 flat angles P-C4'-P energy: -60.593 tors. eta vs tors. theta energy: -156.611 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1800.861782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.861782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.861782 (E_RNA) where: Base-Base interactions energy: -1023.459 where: short stacking energy: -439.003 Base-Backbone interact. energy: -1.840 local terms energy: -469.562743 where: bonds (distance) C4'-P energy: -78.383 bonds (distance) P-C4' energy: -82.020 flat angles C4'-P-C4' energy: -97.380 flat angles P-C4'-P energy: -64.550 tors. eta vs tors. theta energy: -147.230 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1717.984335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.984335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.184335 (E_RNA) where: Base-Base interactions energy: -1010.431 where: short stacking energy: -424.006 Base-Backbone interact. energy: -1.616 local terms energy: -434.137985 where: bonds (distance) C4'-P energy: -74.923 bonds (distance) P-C4' energy: -65.410 flat angles C4'-P-C4' energy: -89.394 flat angles P-C4'-P energy: -66.441 tors. eta vs tors. theta energy: -137.970 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1641.257682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.257682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.457682 (E_RNA) where: Base-Base interactions energy: -919.753 where: short stacking energy: -391.288 Base-Backbone interact. energy: -0.967 local terms energy: -421.737079 where: bonds (distance) C4'-P energy: -86.443 bonds (distance) P-C4' energy: -62.501 flat angles C4'-P-C4' energy: -85.659 flat angles P-C4'-P energy: -60.720 tors. eta vs tors. theta energy: -126.414 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1565.218900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.218900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.618900 (E_RNA) where: Base-Base interactions energy: -914.141 where: short stacking energy: -382.659 Base-Backbone interact. energy: -0.303 local terms energy: -395.175701 where: bonds (distance) C4'-P energy: -60.702 bonds (distance) P-C4' energy: -74.650 flat angles C4'-P-C4' energy: -91.030 flat angles P-C4'-P energy: -47.139 tors. eta vs tors. theta energy: -121.655 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1482.859678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.859678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.859678 (E_RNA) where: Base-Base interactions energy: -804.021 where: short stacking energy: -316.458 Base-Backbone interact. energy: -2.076 local terms energy: -397.763053 where: bonds (distance) C4'-P energy: -62.315 bonds (distance) P-C4' energy: -84.158 flat angles C4'-P-C4' energy: -82.929 flat angles P-C4'-P energy: -60.114 tors. eta vs tors. theta energy: -108.247 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1424.081253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.081253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.681253 (E_RNA) where: Base-Base interactions energy: -807.483 where: short stacking energy: -324.988 Base-Backbone interact. energy: -1.733 local terms energy: -348.464506 where: bonds (distance) C4'-P energy: -59.790 bonds (distance) P-C4' energy: -65.802 flat angles C4'-P-C4' energy: -76.001 flat angles P-C4'-P energy: -42.738 tors. eta vs tors. theta energy: -104.133 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1273.658392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.658392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.458392 (E_RNA) where: Base-Base interactions energy: -698.445 where: short stacking energy: -281.083 Base-Backbone interact. energy: -2.497 local terms energy: -331.517017 where: bonds (distance) C4'-P energy: -56.670 bonds (distance) P-C4' energy: -71.377 flat angles C4'-P-C4' energy: -70.822 flat angles P-C4'-P energy: -56.138 tors. eta vs tors. theta energy: -76.509 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1926.296123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.296123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.096123 (E_RNA) where: Base-Base interactions energy: -1120.800 where: short stacking energy: -482.531 Base-Backbone interact. energy: -0.769 local terms energy: -518.527343 where: bonds (distance) C4'-P energy: -89.404 bonds (distance) P-C4' energy: -94.203 flat angles C4'-P-C4' energy: -103.919 flat angles P-C4'-P energy: -74.333 tors. eta vs tors. theta energy: -156.668 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1897.327865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.327865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.727865 (E_RNA) where: Base-Base interactions energy: -1079.177 where: short stacking energy: -462.030 Base-Backbone interact. energy: -0.454 local terms energy: -508.097342 where: bonds (distance) C4'-P energy: -80.148 bonds (distance) P-C4' energy: -90.406 flat angles C4'-P-C4' energy: -104.238 flat angles P-C4'-P energy: -76.760 tors. eta vs tors. theta energy: -156.546 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1832.961513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.961513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.161513 (E_RNA) where: Base-Base interactions energy: -1047.282 where: short stacking energy: -456.844 Base-Backbone interact. energy: -1.355 local terms energy: -485.524772 where: bonds (distance) C4'-P energy: -84.481 bonds (distance) P-C4' energy: -80.952 flat angles C4'-P-C4' energy: -103.241 flat angles P-C4'-P energy: -73.413 tors. eta vs tors. theta energy: -143.437 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1781.767560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.767560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.767560 (E_RNA) where: Base-Base interactions energy: -1037.446 where: short stacking energy: -446.691 Base-Backbone interact. energy: -2.453 local terms energy: -471.868859 where: bonds (distance) C4'-P energy: -85.176 bonds (distance) P-C4' energy: -86.528 flat angles C4'-P-C4' energy: -92.856 flat angles P-C4'-P energy: -66.349 tors. eta vs tors. theta energy: -140.960 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1688.232605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.232605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.632605 (E_RNA) where: Base-Base interactions energy: -958.461 where: short stacking energy: -417.851 Base-Backbone interact. energy: -1.293 local terms energy: -445.879069 where: bonds (distance) C4'-P energy: -79.642 bonds (distance) P-C4' energy: -81.295 flat angles C4'-P-C4' energy: -89.175 flat angles P-C4'-P energy: -65.971 tors. eta vs tors. theta energy: -129.796 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1657.193273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.193273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.593273 (E_RNA) where: Base-Base interactions energy: -959.364 where: short stacking energy: -407.234 Base-Backbone interact. energy: 1.782 local terms energy: -408.011378 where: bonds (distance) C4'-P energy: -67.149 bonds (distance) P-C4' energy: -70.902 flat angles C4'-P-C4' energy: -90.938 flat angles P-C4'-P energy: -56.124 tors. eta vs tors. theta energy: -122.898 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1547.406507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.406507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.806507 (E_RNA) where: Base-Base interactions energy: -885.459 where: short stacking energy: -366.211 Base-Backbone interact. energy: 1.007 local terms energy: -398.355330 where: bonds (distance) C4'-P energy: -78.160 bonds (distance) P-C4' energy: -60.805 flat angles C4'-P-C4' energy: -82.548 flat angles P-C4'-P energy: -56.310 tors. eta vs tors. theta energy: -120.532 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1514.380286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.380286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.580286 (E_RNA) where: Base-Base interactions energy: -850.248 where: short stacking energy: -337.044 Base-Backbone interact. energy: -1.764 local terms energy: -372.568631 where: bonds (distance) C4'-P energy: -89.770 bonds (distance) P-C4' energy: -71.255 flat angles C4'-P-C4' energy: -78.418 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -100.617 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1417.943784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.943784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.343784 (E_RNA) where: Base-Base interactions energy: -797.298 where: short stacking energy: -316.556 Base-Backbone interact. energy: 0.190 local terms energy: -347.235332 where: bonds (distance) C4'-P energy: -61.835 bonds (distance) P-C4' energy: -70.790 flat angles C4'-P-C4' energy: -79.961 flat angles P-C4'-P energy: -38.187 tors. eta vs tors. theta energy: -96.463 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1282.451380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.451380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.851380 (E_RNA) where: Base-Base interactions energy: -710.048 where: short stacking energy: -286.855 Base-Backbone interact. energy: 1.223 local terms energy: -336.026856 where: bonds (distance) C4'-P energy: -69.422 bonds (distance) P-C4' energy: -67.424 flat angles C4'-P-C4' energy: -72.845 flat angles P-C4'-P energy: -44.830 tors. eta vs tors. theta energy: -81.506 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1911.961653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.961653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.561653 (E_RNA) where: Base-Base interactions energy: -1105.947 where: short stacking energy: -474.852 Base-Backbone interact. energy: -1.337 local terms energy: -511.277437 where: bonds (distance) C4'-P energy: -82.087 bonds (distance) P-C4' energy: -89.074 flat angles C4'-P-C4' energy: -106.909 flat angles P-C4'-P energy: -73.538 tors. eta vs tors. theta energy: -159.670 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1895.078536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.078536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.878536 (E_RNA) where: Base-Base interactions energy: -1071.568 where: short stacking energy: -467.765 Base-Backbone interact. energy: -1.830 local terms energy: -517.480375 where: bonds (distance) C4'-P energy: -91.700 bonds (distance) P-C4' energy: -84.241 flat angles C4'-P-C4' energy: -102.458 flat angles P-C4'-P energy: -76.257 tors. eta vs tors. theta energy: -162.824 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1800.294100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.294100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.894100 (E_RNA) where: Base-Base interactions energy: -1035.208 where: short stacking energy: -444.224 Base-Backbone interact. energy: -4.988 local terms energy: -466.698535 where: bonds (distance) C4'-P energy: -77.824 bonds (distance) P-C4' energy: -87.321 flat angles C4'-P-C4' energy: -89.646 flat angles P-C4'-P energy: -61.946 tors. eta vs tors. theta energy: -149.961 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1792.626113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.626113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.026113 (E_RNA) where: Base-Base interactions energy: -1027.384 where: short stacking energy: -440.398 Base-Backbone interact. energy: 0.103 local terms energy: -473.744643 where: bonds (distance) C4'-P energy: -84.089 bonds (distance) P-C4' energy: -76.396 flat angles C4'-P-C4' energy: -95.223 flat angles P-C4'-P energy: -71.818 tors. eta vs tors. theta energy: -146.218 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1661.531752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.531752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.331752 (E_RNA) where: Base-Base interactions energy: -919.786 where: short stacking energy: -384.249 Base-Backbone interact. energy: 1.241 local terms energy: -456.786485 where: bonds (distance) C4'-P energy: -86.966 bonds (distance) P-C4' energy: -78.889 flat angles C4'-P-C4' energy: -102.201 flat angles P-C4'-P energy: -56.454 tors. eta vs tors. theta energy: -132.276 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1654.011818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.011818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.211818 (E_RNA) where: Base-Base interactions energy: -931.349 where: short stacking energy: -394.104 Base-Backbone interact. energy: 0.756 local terms energy: -433.619180 where: bonds (distance) C4'-P energy: -73.276 bonds (distance) P-C4' energy: -81.075 flat angles C4'-P-C4' energy: -86.642 flat angles P-C4'-P energy: -60.843 tors. eta vs tors. theta energy: -131.783 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1622.793665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.793665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.993665 (E_RNA) where: Base-Base interactions energy: -924.364 where: short stacking energy: -368.328 Base-Backbone interact. energy: -2.231 local terms energy: -397.398720 where: bonds (distance) C4'-P energy: -60.263 bonds (distance) P-C4' energy: -69.793 flat angles C4'-P-C4' energy: -92.922 flat angles P-C4'-P energy: -59.424 tors. eta vs tors. theta energy: -114.996 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1516.834059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.834059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.034059 (E_RNA) where: Base-Base interactions energy: -913.557 where: short stacking energy: -375.635 Base-Backbone interact. energy: -1.006 local terms energy: -357.471211 where: bonds (distance) C4'-P energy: -61.919 bonds (distance) P-C4' energy: -63.208 flat angles C4'-P-C4' energy: -72.616 flat angles P-C4'-P energy: -49.269 tors. eta vs tors. theta energy: -110.459 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1445.192780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.192780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.392780 (E_RNA) where: Base-Base interactions energy: -814.338 where: short stacking energy: -332.620 Base-Backbone interact. energy: -0.841 local terms energy: -349.213317 where: bonds (distance) C4'-P energy: -60.055 bonds (distance) P-C4' energy: -67.156 flat angles C4'-P-C4' energy: -92.604 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -103.143 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1231.630301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.630301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.230301 (E_RNA) where: Base-Base interactions energy: -666.992 where: short stacking energy: -236.562 Base-Backbone interact. energy: 0.682 local terms energy: -307.920248 where: bonds (distance) C4'-P energy: -50.808 bonds (distance) P-C4' energy: -75.630 flat angles C4'-P-C4' energy: -78.921 flat angles P-C4'-P energy: -43.612 tors. eta vs tors. theta energy: -58.949 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1907.406283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.406283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.006283 (E_RNA) where: Base-Base interactions energy: -1133.522 where: short stacking energy: -482.248 Base-Backbone interact. energy: -0.977 local terms energy: -488.507067 where: bonds (distance) C4'-P energy: -86.410 bonds (distance) P-C4' energy: -90.646 flat angles C4'-P-C4' energy: -97.097 flat angles P-C4'-P energy: -65.057 tors. eta vs tors. theta energy: -149.297 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1876.313177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.313177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.313177 (E_RNA) where: Base-Base interactions energy: -1064.384 where: short stacking energy: -459.810 Base-Backbone interact. energy: 0.458 local terms energy: -506.387726 where: bonds (distance) C4'-P energy: -76.455 bonds (distance) P-C4' energy: -82.611 flat angles C4'-P-C4' energy: -107.446 flat angles P-C4'-P energy: -86.045 tors. eta vs tors. theta energy: -153.830 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1817.954946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.954946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.554946 (E_RNA) where: Base-Base interactions energy: -1045.008 where: short stacking energy: -443.964 Base-Backbone interact. energy: 2.036 local terms energy: -490.582968 where: bonds (distance) C4'-P energy: -91.870 bonds (distance) P-C4' energy: -96.932 flat angles C4'-P-C4' energy: -88.705 flat angles P-C4'-P energy: -69.977 tors. eta vs tors. theta energy: -143.099 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1794.179503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.179503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.179503 (E_RNA) where: Base-Base interactions energy: -1044.990 where: short stacking energy: -427.787 Base-Backbone interact. energy: 2.790 local terms energy: -472.980219 where: bonds (distance) C4'-P energy: -81.920 bonds (distance) P-C4' energy: -81.788 flat angles C4'-P-C4' energy: -94.761 flat angles P-C4'-P energy: -70.505 tors. eta vs tors. theta energy: -144.006 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1663.128404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.128404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.328404 (E_RNA) where: Base-Base interactions energy: -938.137 where: short stacking energy: -389.410 Base-Backbone interact. energy: -0.787 local terms energy: -434.404790 where: bonds (distance) C4'-P energy: -66.087 bonds (distance) P-C4' energy: -81.796 flat angles C4'-P-C4' energy: -92.280 flat angles P-C4'-P energy: -63.962 tors. eta vs tors. theta energy: -130.279 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1658.770349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.770349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.370349 (E_RNA) where: Base-Base interactions energy: -952.350 where: short stacking energy: -405.409 Base-Backbone interact. energy: -1.378 local terms energy: -420.642406 where: bonds (distance) C4'-P energy: -76.471 bonds (distance) P-C4' energy: -72.211 flat angles C4'-P-C4' energy: -84.453 flat angles P-C4'-P energy: -62.009 tors. eta vs tors. theta energy: -125.499 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1624.610715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.610715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.610715 (E_RNA) where: Base-Base interactions energy: -907.623 where: short stacking energy: -372.970 Base-Backbone interact. energy: -2.408 local terms energy: -408.578839 where: bonds (distance) C4'-P energy: -53.813 bonds (distance) P-C4' energy: -80.071 flat angles C4'-P-C4' energy: -79.297 flat angles P-C4'-P energy: -64.371 tors. eta vs tors. theta energy: -131.027 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1546.450811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.450811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.050811 (E_RNA) where: Base-Base interactions energy: -893.131 where: short stacking energy: -362.234 Base-Backbone interact. energy: -2.032 local terms energy: -402.886961 where: bonds (distance) C4'-P energy: -72.014 bonds (distance) P-C4' energy: -73.403 flat angles C4'-P-C4' energy: -85.594 flat angles P-C4'-P energy: -48.227 tors. eta vs tors. theta energy: -123.648 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1413.101203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.101203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.101203 (E_RNA) where: Base-Base interactions energy: -810.197 where: short stacking energy: -317.819 Base-Backbone interact. energy: -1.021 local terms energy: -349.882450 where: bonds (distance) C4'-P energy: -71.910 bonds (distance) P-C4' energy: -68.408 flat angles C4'-P-C4' energy: -65.566 flat angles P-C4'-P energy: -40.817 tors. eta vs tors. theta energy: -103.182 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1243.155552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.155552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.755552 (E_RNA) where: Base-Base interactions energy: -698.257 where: short stacking energy: -272.650 Base-Backbone interact. energy: 1.531 local terms energy: -298.029896 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -71.003 flat angles C4'-P-C4' energy: -57.816 flat angles P-C4'-P energy: -46.821 tors. eta vs tors. theta energy: -76.890 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1916.331143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.331143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.131143 (E_RNA) where: Base-Base interactions energy: -1099.313 where: short stacking energy: -463.036 Base-Backbone interact. energy: -0.078 local terms energy: -512.739677 where: bonds (distance) C4'-P energy: -100.419 bonds (distance) P-C4' energy: -85.420 flat angles C4'-P-C4' energy: -100.273 flat angles P-C4'-P energy: -67.191 tors. eta vs tors. theta energy: -159.436 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1880.123368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.123368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.923368 (E_RNA) where: Base-Base interactions energy: -1096.902 where: short stacking energy: -457.056 Base-Backbone interact. energy: -0.694 local terms energy: -496.327567 where: bonds (distance) C4'-P energy: -84.772 bonds (distance) P-C4' energy: -84.203 flat angles C4'-P-C4' energy: -107.475 flat angles P-C4'-P energy: -65.603 tors. eta vs tors. theta energy: -154.275 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1831.651351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.651351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.051351 (E_RNA) where: Base-Base interactions energy: -1048.129 where: short stacking energy: -442.118 Base-Backbone interact. energy: 0.766 local terms energy: -492.688470 where: bonds (distance) C4'-P energy: -90.821 bonds (distance) P-C4' energy: -75.039 flat angles C4'-P-C4' energy: -103.383 flat angles P-C4'-P energy: -72.480 tors. eta vs tors. theta energy: -150.965 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1813.330262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.330262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.730262 (E_RNA) where: Base-Base interactions energy: -1053.877 where: short stacking energy: -454.731 Base-Backbone interact. energy: 0.583 local terms energy: -477.436250 where: bonds (distance) C4'-P energy: -76.339 bonds (distance) P-C4' energy: -93.487 flat angles C4'-P-C4' energy: -82.529 flat angles P-C4'-P energy: -76.237 tors. eta vs tors. theta energy: -148.845 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1714.918323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.918323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.918323 (E_RNA) where: Base-Base interactions energy: -965.961 where: short stacking energy: -407.525 Base-Backbone interact. energy: 2.580 local terms energy: -463.536841 where: bonds (distance) C4'-P energy: -80.236 bonds (distance) P-C4' energy: -77.256 flat angles C4'-P-C4' energy: -94.273 flat angles P-C4'-P energy: -72.189 tors. eta vs tors. theta energy: -139.584 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1658.170173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.170173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.970173 (E_RNA) where: Base-Base interactions energy: -959.314 where: short stacking energy: -413.983 Base-Backbone interact. energy: 6.243 local terms energy: -436.899593 where: bonds (distance) C4'-P energy: -70.898 bonds (distance) P-C4' energy: -85.220 flat angles C4'-P-C4' energy: -89.612 flat angles P-C4'-P energy: -58.282 tors. eta vs tors. theta energy: -132.887 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1568.651958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.651958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.651958 (E_RNA) where: Base-Base interactions energy: -878.703 where: short stacking energy: -362.991 Base-Backbone interact. energy: 0.598 local terms energy: -429.546877 where: bonds (distance) C4'-P energy: -80.161 bonds (distance) P-C4' energy: -79.353 flat angles C4'-P-C4' energy: -76.479 flat angles P-C4'-P energy: -64.511 tors. eta vs tors. theta energy: -129.043 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1514.776691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.776691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.576691 (E_RNA) where: Base-Base interactions energy: -860.758 where: short stacking energy: -360.813 Base-Backbone interact. energy: -1.415 local terms energy: -366.404229 where: bonds (distance) C4'-P energy: -66.571 bonds (distance) P-C4' energy: -57.009 flat angles C4'-P-C4' energy: -88.584 flat angles P-C4'-P energy: -40.264 tors. eta vs tors. theta energy: -113.976 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1462.708906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.708906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.108906 (E_RNA) where: Base-Base interactions energy: -836.270 where: short stacking energy: -323.799 Base-Backbone interact. energy: -0.928 local terms energy: -351.910924 where: bonds (distance) C4'-P energy: -61.178 bonds (distance) P-C4' energy: -53.279 flat angles C4'-P-C4' energy: -85.083 flat angles P-C4'-P energy: -47.739 tors. eta vs tors. theta energy: -104.631 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1208.493429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.493429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.093429 (E_RNA) where: Base-Base interactions energy: -657.145 where: short stacking energy: -244.049 Base-Backbone interact. energy: 0.468 local terms energy: -285.415787 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -65.913 flat angles C4'-P-C4' energy: -61.024 flat angles P-C4'-P energy: -46.504 tors. eta vs tors. theta energy: -64.364 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1897.572843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.572843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.772843 (E_RNA) where: Base-Base interactions energy: -1099.306 where: short stacking energy: -488.563 Base-Backbone interact. energy: 0.732 local terms energy: -500.198948 where: bonds (distance) C4'-P energy: -78.589 bonds (distance) P-C4' energy: -72.867 flat angles C4'-P-C4' energy: -114.084 flat angles P-C4'-P energy: -76.727 tors. eta vs tors. theta energy: -157.932 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1858.728020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.728020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.528020 (E_RNA) where: Base-Base interactions energy: -1063.640 where: short stacking energy: -465.165 Base-Backbone interact. energy: -0.871 local terms energy: -499.016172 where: bonds (distance) C4'-P energy: -84.754 bonds (distance) P-C4' energy: -95.502 flat angles C4'-P-C4' energy: -98.997 flat angles P-C4'-P energy: -71.701 tors. eta vs tors. theta energy: -148.062 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1803.944964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.944964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.344964 (E_RNA) where: Base-Base interactions energy: -1038.522 where: short stacking energy: -439.916 Base-Backbone interact. energy: -0.208 local terms energy: -464.614517 where: bonds (distance) C4'-P energy: -85.077 bonds (distance) P-C4' energy: -78.524 flat angles C4'-P-C4' energy: -91.978 flat angles P-C4'-P energy: -60.855 tors. eta vs tors. theta energy: -148.181 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1763.110293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.110293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.310293 (E_RNA) where: Base-Base interactions energy: -1008.988 where: short stacking energy: -432.519 Base-Backbone interact. energy: -1.544 local terms energy: -462.778219 where: bonds (distance) C4'-P energy: -80.369 bonds (distance) P-C4' energy: -78.276 flat angles C4'-P-C4' energy: -96.090 flat angles P-C4'-P energy: -64.501 tors. eta vs tors. theta energy: -143.542 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1712.964930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.964930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.564930 (E_RNA) where: Base-Base interactions energy: -971.905 where: short stacking energy: -405.113 Base-Backbone interact. energy: -1.540 local terms energy: -446.120283 where: bonds (distance) C4'-P energy: -75.114 bonds (distance) P-C4' energy: -84.817 flat angles C4'-P-C4' energy: -92.931 flat angles P-C4'-P energy: -65.316 tors. eta vs tors. theta energy: -127.942 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1656.174491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.174491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.574491 (E_RNA) where: Base-Base interactions energy: -916.791 where: short stacking energy: -371.470 Base-Backbone interact. energy: -0.681 local terms energy: -447.102835 where: bonds (distance) C4'-P energy: -77.818 bonds (distance) P-C4' energy: -97.369 flat angles C4'-P-C4' energy: -80.651 flat angles P-C4'-P energy: -56.250 tors. eta vs tors. theta energy: -135.015 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1547.680498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.680498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.880498 (E_RNA) where: Base-Base interactions energy: -870.630 where: short stacking energy: -343.621 Base-Backbone interact. energy: 2.164 local terms energy: -416.414326 where: bonds (distance) C4'-P energy: -84.322 bonds (distance) P-C4' energy: -80.765 flat angles C4'-P-C4' energy: -78.586 flat angles P-C4'-P energy: -55.403 tors. eta vs tors. theta energy: -117.338 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1494.971472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.971472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.571472 (E_RNA) where: Base-Base interactions energy: -853.061 where: short stacking energy: -349.299 Base-Backbone interact. energy: 1.907 local terms energy: -386.416676 where: bonds (distance) C4'-P energy: -83.576 bonds (distance) P-C4' energy: -72.750 flat angles C4'-P-C4' energy: -65.904 flat angles P-C4'-P energy: -55.520 tors. eta vs tors. theta energy: -108.667 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1443.392993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.392993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.792993 (E_RNA) where: Base-Base interactions energy: -817.438 where: short stacking energy: -333.721 Base-Backbone interact. energy: -1.088 local terms energy: -351.266397 where: bonds (distance) C4'-P energy: -55.719 bonds (distance) P-C4' energy: -63.917 flat angles C4'-P-C4' energy: -77.365 flat angles P-C4'-P energy: -42.262 tors. eta vs tors. theta energy: -112.003 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1244.383431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.383431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.783431 (E_RNA) where: Base-Base interactions energy: -654.953 where: short stacking energy: -264.563 Base-Backbone interact. energy: -0.924 local terms energy: -350.906471 where: bonds (distance) C4'-P energy: -85.372 bonds (distance) P-C4' energy: -81.118 flat angles C4'-P-C4' energy: -71.496 flat angles P-C4'-P energy: -41.620 tors. eta vs tors. theta energy: -71.301 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1883.320345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.320345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.720345 (E_RNA) where: Base-Base interactions energy: -1073.612 where: short stacking energy: -473.723 Base-Backbone interact. energy: -1.590 local terms energy: -498.518169 where: bonds (distance) C4'-P energy: -90.730 bonds (distance) P-C4' energy: -77.692 flat angles C4'-P-C4' energy: -111.130 flat angles P-C4'-P energy: -61.895 tors. eta vs tors. theta energy: -157.070 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1879.185947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.185947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.385947 (E_RNA) where: Base-Base interactions energy: -1091.247 where: short stacking energy: -473.724 Base-Backbone interact. energy: -0.343 local terms energy: -497.795832 where: bonds (distance) C4'-P energy: -88.071 bonds (distance) P-C4' energy: -92.729 flat angles C4'-P-C4' energy: -99.775 flat angles P-C4'-P energy: -61.522 tors. eta vs tors. theta energy: -155.698 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1786.957816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.957816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.357816 (E_RNA) where: Base-Base interactions energy: -1043.842 where: short stacking energy: -424.913 Base-Backbone interact. energy: 0.916 local terms energy: -443.432119 where: bonds (distance) C4'-P energy: -81.422 bonds (distance) P-C4' energy: -83.457 flat angles C4'-P-C4' energy: -88.527 flat angles P-C4'-P energy: -52.280 tors. eta vs tors. theta energy: -137.746 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1769.464390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.464390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.664390 (E_RNA) where: Base-Base interactions energy: -1008.353 where: short stacking energy: -433.788 Base-Backbone interact. energy: -4.739 local terms energy: -466.572635 where: bonds (distance) C4'-P energy: -79.719 bonds (distance) P-C4' energy: -76.437 flat angles C4'-P-C4' energy: -94.000 flat angles P-C4'-P energy: -73.150 tors. eta vs tors. theta energy: -143.266 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1748.236553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.236553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.236553 (E_RNA) where: Base-Base interactions energy: -999.321 where: short stacking energy: -406.886 Base-Backbone interact. energy: -0.572 local terms energy: -460.343864 where: bonds (distance) C4'-P energy: -80.442 bonds (distance) P-C4' energy: -76.077 flat angles C4'-P-C4' energy: -101.037 flat angles P-C4'-P energy: -65.966 tors. eta vs tors. theta energy: -136.822 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1655.877240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.877240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.877240 (E_RNA) where: Base-Base interactions energy: -924.408 where: short stacking energy: -396.295 Base-Backbone interact. energy: -0.172 local terms energy: -452.297600 where: bonds (distance) C4'-P energy: -74.292 bonds (distance) P-C4' energy: -81.698 flat angles C4'-P-C4' energy: -95.460 flat angles P-C4'-P energy: -62.137 tors. eta vs tors. theta energy: -138.709 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1501.339870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.339870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.339870 (E_RNA) where: Base-Base interactions energy: -842.886 where: short stacking energy: -335.247 Base-Backbone interact. energy: 3.724 local terms energy: -392.178540 where: bonds (distance) C4'-P energy: -66.353 bonds (distance) P-C4' energy: -72.481 flat angles C4'-P-C4' energy: -96.456 flat angles P-C4'-P energy: -47.669 tors. eta vs tors. theta energy: -109.220 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1452.113242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.113242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.713242 (E_RNA) where: Base-Base interactions energy: -802.952 where: short stacking energy: -338.347 Base-Backbone interact. energy: -2.339 local terms energy: -380.422358 where: bonds (distance) C4'-P energy: -61.762 bonds (distance) P-C4' energy: -68.583 flat angles C4'-P-C4' energy: -84.290 flat angles P-C4'-P energy: -57.359 tors. eta vs tors. theta energy: -108.429 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1394.006720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.006720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.806720 (E_RNA) where: Base-Base interactions energy: -736.041 where: short stacking energy: -288.243 Base-Backbone interact. energy: 1.736 local terms energy: -391.500887 where: bonds (distance) C4'-P energy: -74.818 bonds (distance) P-C4' energy: -85.113 flat angles C4'-P-C4' energy: -88.542 flat angles P-C4'-P energy: -52.090 tors. eta vs tors. theta energy: -90.938 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1273.360399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.360399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.560399 (E_RNA) where: Base-Base interactions energy: -701.972 where: short stacking energy: -271.511 Base-Backbone interact. energy: 1.063 local terms energy: -327.651695 where: bonds (distance) C4'-P energy: -68.076 bonds (distance) P-C4' energy: -66.619 flat angles C4'-P-C4' energy: -73.822 flat angles P-C4'-P energy: -48.888 tors. eta vs tors. theta energy: -70.246 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1923.617447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.617447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.817447 (E_RNA) where: Base-Base interactions energy: -1089.976 where: short stacking energy: -475.281 Base-Backbone interact. energy: 0.212 local terms energy: -526.053757 where: bonds (distance) C4'-P energy: -89.559 bonds (distance) P-C4' energy: -102.725 flat angles C4'-P-C4' energy: -102.346 flat angles P-C4'-P energy: -74.045 tors. eta vs tors. theta energy: -157.380 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1883.610173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.610173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.210173 (E_RNA) where: Base-Base interactions energy: -1103.526 where: short stacking energy: -477.708 Base-Backbone interact. energy: 4.138 local terms energy: -490.822673 where: bonds (distance) C4'-P energy: -80.111 bonds (distance) P-C4' energy: -82.483 flat angles C4'-P-C4' energy: -101.307 flat angles P-C4'-P energy: -74.999 tors. eta vs tors. theta energy: -151.923 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1819.949275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.949275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.749275 (E_RNA) where: Base-Base interactions energy: -1054.481 where: short stacking energy: -430.590 Base-Backbone interact. energy: 0.328 local terms energy: -470.595730 where: bonds (distance) C4'-P energy: -79.884 bonds (distance) P-C4' energy: -76.362 flat angles C4'-P-C4' energy: -103.581 flat angles P-C4'-P energy: -68.169 tors. eta vs tors. theta energy: -142.600 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1787.280588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.280588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.480588 (E_RNA) where: Base-Base interactions energy: -1017.191 where: short stacking energy: -420.361 Base-Backbone interact. energy: 0.242 local terms energy: -480.531082 where: bonds (distance) C4'-P energy: -73.002 bonds (distance) P-C4' energy: -89.804 flat angles C4'-P-C4' energy: -100.093 flat angles P-C4'-P energy: -74.247 tors. eta vs tors. theta energy: -143.385 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1713.961455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.961455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.961455 (E_RNA) where: Base-Base interactions energy: -968.798 where: short stacking energy: -423.449 Base-Backbone interact. energy: -1.926 local terms energy: -455.237748 where: bonds (distance) C4'-P energy: -81.109 bonds (distance) P-C4' energy: -71.919 flat angles C4'-P-C4' energy: -95.961 flat angles P-C4'-P energy: -67.403 tors. eta vs tors. theta energy: -138.846 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1631.832505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.832505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.432505 (E_RNA) where: Base-Base interactions energy: -928.049 where: short stacking energy: -396.438 Base-Backbone interact. energy: 3.684 local terms energy: -423.066731 where: bonds (distance) C4'-P energy: -72.180 bonds (distance) P-C4' energy: -78.748 flat angles C4'-P-C4' energy: -88.461 flat angles P-C4'-P energy: -54.347 tors. eta vs tors. theta energy: -129.331 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1503.891621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.891621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.691621 (E_RNA) where: Base-Base interactions energy: -857.760 where: short stacking energy: -344.898 Base-Backbone interact. energy: -0.574 local terms energy: -386.357617 where: bonds (distance) C4'-P energy: -85.902 bonds (distance) P-C4' energy: -75.207 flat angles C4'-P-C4' energy: -84.136 flat angles P-C4'-P energy: -45.338 tors. eta vs tors. theta energy: -95.774 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1483.952022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.952022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.952022 (E_RNA) where: Base-Base interactions energy: -858.167 where: short stacking energy: -354.066 Base-Backbone interact. energy: 2.136 local terms energy: -384.920811 where: bonds (distance) C4'-P energy: -64.851 bonds (distance) P-C4' energy: -66.467 flat angles C4'-P-C4' energy: -86.762 flat angles P-C4'-P energy: -63.108 tors. eta vs tors. theta energy: -103.733 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1368.943411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.943411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.543411 (E_RNA) where: Base-Base interactions energy: -733.749 where: short stacking energy: -298.985 Base-Backbone interact. energy: 2.780 local terms energy: -380.574746 where: bonds (distance) C4'-P energy: -70.909 bonds (distance) P-C4' energy: -72.985 flat angles C4'-P-C4' energy: -79.049 flat angles P-C4'-P energy: -53.919 tors. eta vs tors. theta energy: -103.713 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1270.428266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.428266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.428266 (E_RNA) where: Base-Base interactions energy: -705.507 where: short stacking energy: -250.198 Base-Backbone interact. energy: 1.992 local terms energy: -341.912574 where: bonds (distance) C4'-P energy: -62.258 bonds (distance) P-C4' energy: -76.383 flat angles C4'-P-C4' energy: -78.506 flat angles P-C4'-P energy: -48.257 tors. eta vs tors. theta energy: -76.509 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1930.224615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.224615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.224615 (E_RNA) where: Base-Base interactions energy: -1118.950 where: short stacking energy: -492.118 Base-Backbone interact. energy: -0.644 local terms energy: -495.630615 where: bonds (distance) C4'-P energy: -67.588 bonds (distance) P-C4' energy: -91.308 flat angles C4'-P-C4' energy: -109.784 flat angles P-C4'-P energy: -68.721 tors. eta vs tors. theta energy: -158.229 Dist. restrs. and SS energy: -315.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1888.242216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.242216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.842216 (E_RNA) where: Base-Base interactions energy: -1104.628 where: short stacking energy: -463.407 Base-Backbone interact. energy: -1.436 local terms energy: -488.778103 where: bonds (distance) C4'-P energy: -82.565 bonds (distance) P-C4' energy: -88.215 flat angles C4'-P-C4' energy: -101.225 flat angles P-C4'-P energy: -64.295 tors. eta vs tors. theta energy: -152.479 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1819.257356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.257356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.057356 (E_RNA) where: Base-Base interactions energy: -1021.401 where: short stacking energy: -399.377 Base-Backbone interact. energy: -2.527 local terms energy: -491.130095 where: bonds (distance) C4'-P energy: -88.975 bonds (distance) P-C4' energy: -92.123 flat angles C4'-P-C4' energy: -102.964 flat angles P-C4'-P energy: -69.078 tors. eta vs tors. theta energy: -137.991 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1776.646892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.646892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.846892 (E_RNA) where: Base-Base interactions energy: -1037.846 where: short stacking energy: -435.971 Base-Backbone interact. energy: 0.481 local terms energy: -449.482613 where: bonds (distance) C4'-P energy: -77.138 bonds (distance) P-C4' energy: -75.470 flat angles C4'-P-C4' energy: -94.604 flat angles P-C4'-P energy: -62.359 tors. eta vs tors. theta energy: -139.912 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1692.493525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.493525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.693525 (E_RNA) where: Base-Base interactions energy: -976.616 where: short stacking energy: -423.191 Base-Backbone interact. energy: -1.356 local terms energy: -433.721997 where: bonds (distance) C4'-P energy: -68.543 bonds (distance) P-C4' energy: -71.689 flat angles C4'-P-C4' energy: -97.149 flat angles P-C4'-P energy: -56.726 tors. eta vs tors. theta energy: -139.615 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1610.987677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.987677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.387677 (E_RNA) where: Base-Base interactions energy: -880.740 where: short stacking energy: -378.972 Base-Backbone interact. energy: 2.757 local terms energy: -432.405285 where: bonds (distance) C4'-P energy: -83.432 bonds (distance) P-C4' energy: -64.372 flat angles C4'-P-C4' energy: -89.458 flat angles P-C4'-P energy: -71.624 tors. eta vs tors. theta energy: -123.518 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1537.205135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.205135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.005135 (E_RNA) where: Base-Base interactions energy: -904.753 where: short stacking energy: -374.433 Base-Backbone interact. energy: -2.214 local terms energy: -362.038553 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -84.832 flat angles P-C4'-P energy: -50.779 tors. eta vs tors. theta energy: -126.700 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1448.949861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.949861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.949861 (E_RNA) where: Base-Base interactions energy: -771.533 where: short stacking energy: -307.948 Base-Backbone interact. energy: -1.957 local terms energy: -387.459337 where: bonds (distance) C4'-P energy: -79.796 bonds (distance) P-C4' energy: -78.000 flat angles C4'-P-C4' energy: -83.793 flat angles P-C4'-P energy: -50.257 tors. eta vs tors. theta energy: -95.613 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1315.509833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.509833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.309833 (E_RNA) where: Base-Base interactions energy: -729.967 where: short stacking energy: -288.102 Base-Backbone interact. energy: -2.421 local terms energy: -341.922505 where: bonds (distance) C4'-P energy: -72.673 bonds (distance) P-C4' energy: -76.407 flat angles C4'-P-C4' energy: -64.537 flat angles P-C4'-P energy: -43.264 tors. eta vs tors. theta energy: -85.041 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1315.139645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.139645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.939645 (E_RNA) where: Base-Base interactions energy: -703.090 where: short stacking energy: -281.920 Base-Backbone interact. energy: 1.071 local terms energy: -353.920474 where: bonds (distance) C4'-P energy: -67.623 bonds (distance) P-C4' energy: -79.208 flat angles C4'-P-C4' energy: -73.192 flat angles P-C4'-P energy: -57.958 tors. eta vs tors. theta energy: -75.939 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1924.920598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.920598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.720598 (E_RNA) where: Base-Base interactions energy: -1105.220 where: short stacking energy: -493.226 Base-Backbone interact. energy: -1.130 local terms energy: -523.371228 where: bonds (distance) C4'-P energy: -89.349 bonds (distance) P-C4' energy: -80.673 flat angles C4'-P-C4' energy: -105.955 flat angles P-C4'-P energy: -78.125 tors. eta vs tors. theta energy: -169.269 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1867.527757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.527757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.727757 (E_RNA) where: Base-Base interactions energy: -1088.424 where: short stacking energy: -476.410 Base-Backbone interact. energy: -1.841 local terms energy: -487.462729 where: bonds (distance) C4'-P energy: -86.366 bonds (distance) P-C4' energy: -78.051 flat angles C4'-P-C4' energy: -97.845 flat angles P-C4'-P energy: -67.214 tors. eta vs tors. theta energy: -157.987 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1804.525557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.525557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.525557 (E_RNA) where: Base-Base interactions energy: -1012.820 where: short stacking energy: -433.097 Base-Backbone interact. energy: 1.725 local terms energy: -505.430882 where: bonds (distance) C4'-P energy: -81.051 bonds (distance) P-C4' energy: -100.790 flat angles C4'-P-C4' energy: -101.221 flat angles P-C4'-P energy: -73.609 tors. eta vs tors. theta energy: -148.759 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1759.054983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.054983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.454983 (E_RNA) where: Base-Base interactions energy: -982.724 where: short stacking energy: -409.029 Base-Backbone interact. energy: -1.768 local terms energy: -473.963451 where: bonds (distance) C4'-P energy: -86.460 bonds (distance) P-C4' energy: -77.612 flat angles C4'-P-C4' energy: -101.472 flat angles P-C4'-P energy: -71.831 tors. eta vs tors. theta energy: -136.588 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1732.856502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.856502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.656502 (E_RNA) where: Base-Base interactions energy: -1011.651 where: short stacking energy: -413.789 Base-Backbone interact. energy: 1.741 local terms energy: -445.745968 where: bonds (distance) C4'-P energy: -78.761 bonds (distance) P-C4' energy: -76.232 flat angles C4'-P-C4' energy: -96.201 flat angles P-C4'-P energy: -49.076 tors. eta vs tors. theta energy: -145.476 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1625.486825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.486825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.286825 (E_RNA) where: Base-Base interactions energy: -942.039 where: short stacking energy: -389.262 Base-Backbone interact. energy: -1.260 local terms energy: -413.987706 where: bonds (distance) C4'-P energy: -68.831 bonds (distance) P-C4' energy: -78.322 flat angles C4'-P-C4' energy: -88.556 flat angles P-C4'-P energy: -60.912 tors. eta vs tors. theta energy: -117.366 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1568.800859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.800859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.200859 (E_RNA) where: Base-Base interactions energy: -857.073 where: short stacking energy: -375.482 Base-Backbone interact. energy: -0.960 local terms energy: -446.167484 where: bonds (distance) C4'-P energy: -75.524 bonds (distance) P-C4' energy: -86.170 flat angles C4'-P-C4' energy: -95.448 flat angles P-C4'-P energy: -55.843 tors. eta vs tors. theta energy: -133.183 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1458.541699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.541699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.341699 (E_RNA) where: Base-Base interactions energy: -803.614 where: short stacking energy: -315.664 Base-Backbone interact. energy: -2.151 local terms energy: -393.576197 where: bonds (distance) C4'-P energy: -70.862 bonds (distance) P-C4' energy: -83.898 flat angles C4'-P-C4' energy: -80.889 flat angles P-C4'-P energy: -62.424 tors. eta vs tors. theta energy: -95.504 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1332.915457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.915457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.115457 (E_RNA) where: Base-Base interactions energy: -735.577 where: short stacking energy: -279.710 Base-Backbone interact. energy: -0.349 local terms energy: -352.189015 where: bonds (distance) C4'-P energy: -85.230 bonds (distance) P-C4' energy: -80.841 flat angles C4'-P-C4' energy: -60.669 flat angles P-C4'-P energy: -42.259 tors. eta vs tors. theta energy: -83.189 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1372.031505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.031505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.831505 (E_RNA) where: Base-Base interactions energy: -747.178 where: short stacking energy: -282.187 Base-Backbone interact. energy: 0.562 local terms energy: -375.215427 where: bonds (distance) C4'-P energy: -74.504 bonds (distance) P-C4' energy: -89.545 flat angles C4'-P-C4' energy: -83.898 flat angles P-C4'-P energy: -40.678 tors. eta vs tors. theta energy: -86.592 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1936.253518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.253518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.053518 (E_RNA) where: Base-Base interactions energy: -1117.931 where: short stacking energy: -496.432 Base-Backbone interact. energy: -1.155 local terms energy: -521.966878 where: bonds (distance) C4'-P energy: -89.979 bonds (distance) P-C4' energy: -86.886 flat angles C4'-P-C4' energy: -104.836 flat angles P-C4'-P energy: -74.604 tors. eta vs tors. theta energy: -165.662 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1854.200583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.200583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.600583 (E_RNA) where: Base-Base interactions energy: -1068.547 where: short stacking energy: -465.027 Base-Backbone interact. energy: -1.320 local terms energy: -501.733078 where: bonds (distance) C4'-P energy: -96.996 bonds (distance) P-C4' energy: -82.553 flat angles C4'-P-C4' energy: -107.699 flat angles P-C4'-P energy: -72.386 tors. eta vs tors. theta energy: -142.098 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1816.749222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.749222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.549222 (E_RNA) where: Base-Base interactions energy: -1046.941 where: short stacking energy: -444.064 Base-Backbone interact. energy: -4.181 local terms energy: -461.427401 where: bonds (distance) C4'-P energy: -74.954 bonds (distance) P-C4' energy: -69.647 flat angles C4'-P-C4' energy: -97.281 flat angles P-C4'-P energy: -71.436 tors. eta vs tors. theta energy: -148.108 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1748.291691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.291691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.291691 (E_RNA) where: Base-Base interactions energy: -1020.548 where: short stacking energy: -402.896 Base-Backbone interact. energy: -0.741 local terms energy: -430.002777 where: bonds (distance) C4'-P energy: -83.310 bonds (distance) P-C4' energy: -74.388 flat angles C4'-P-C4' energy: -90.422 flat angles P-C4'-P energy: -49.563 tors. eta vs tors. theta energy: -132.320 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1747.509214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.509214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.909214 (E_RNA) where: Base-Base interactions energy: -992.793 where: short stacking energy: -420.774 Base-Backbone interact. energy: -0.736 local terms energy: -462.380199 where: bonds (distance) C4'-P energy: -83.095 bonds (distance) P-C4' energy: -79.874 flat angles C4'-P-C4' energy: -90.936 flat angles P-C4'-P energy: -64.054 tors. eta vs tors. theta energy: -144.420 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1592.796344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.796344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.396344 (E_RNA) where: Base-Base interactions energy: -895.084 where: short stacking energy: -354.993 Base-Backbone interact. energy: -0.969 local terms energy: -412.343630 where: bonds (distance) C4'-P energy: -73.322 bonds (distance) P-C4' energy: -71.477 flat angles C4'-P-C4' energy: -78.540 flat angles P-C4'-P energy: -60.397 tors. eta vs tors. theta energy: -128.608 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1524.410694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.410694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.410694 (E_RNA) where: Base-Base interactions energy: -830.165 where: short stacking energy: -345.115 Base-Backbone interact. energy: -2.073 local terms energy: -422.173076 where: bonds (distance) C4'-P energy: -74.533 bonds (distance) P-C4' energy: -84.810 flat angles C4'-P-C4' energy: -86.504 flat angles P-C4'-P energy: -58.140 tors. eta vs tors. theta energy: -118.187 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1483.742284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.742284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.942284 (E_RNA) where: Base-Base interactions energy: -845.644 where: short stacking energy: -335.590 Base-Backbone interact. energy: 2.729 local terms energy: -378.028013 where: bonds (distance) C4'-P energy: -80.630 bonds (distance) P-C4' energy: -75.876 flat angles C4'-P-C4' energy: -61.383 flat angles P-C4'-P energy: -48.660 tors. eta vs tors. theta energy: -111.479 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1357.999452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.999452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.399452 (E_RNA) where: Base-Base interactions energy: -751.841 where: short stacking energy: -302.458 Base-Backbone interact. energy: -0.450 local terms energy: -332.108447 where: bonds (distance) C4'-P energy: -54.239 bonds (distance) P-C4' energy: -73.918 flat angles C4'-P-C4' energy: -78.266 flat angles P-C4'-P energy: -44.459 tors. eta vs tors. theta energy: -81.227 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1271.207806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.207806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.407806 (E_RNA) where: Base-Base interactions energy: -689.046 where: short stacking energy: -259.992 Base-Backbone interact. energy: 2.611 local terms energy: -321.972928 where: bonds (distance) C4'-P energy: -85.671 bonds (distance) P-C4' energy: -64.337 flat angles C4'-P-C4' energy: -60.024 flat angles P-C4'-P energy: -42.919 tors. eta vs tors. theta energy: -69.021 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1954.652326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.652326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.452326 (E_RNA) where: Base-Base interactions energy: -1117.195 where: short stacking energy: -487.081 Base-Backbone interact. energy: -0.279 local terms energy: -541.978073 where: bonds (distance) C4'-P energy: -94.942 bonds (distance) P-C4' energy: -90.841 flat angles C4'-P-C4' energy: -109.121 flat angles P-C4'-P energy: -81.005 tors. eta vs tors. theta energy: -166.068 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1885.384982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.384982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.584982 (E_RNA) where: Base-Base interactions energy: -1106.920 where: short stacking energy: -472.619 Base-Backbone interact. energy: -2.093 local terms energy: -486.572199 where: bonds (distance) C4'-P energy: -86.559 bonds (distance) P-C4' energy: -78.179 flat angles C4'-P-C4' energy: -104.837 flat angles P-C4'-P energy: -67.822 tors. eta vs tors. theta energy: -149.174 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1820.877157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.877157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.277157 (E_RNA) where: Base-Base interactions energy: -1033.147 where: short stacking energy: -432.981 Base-Backbone interact. energy: -1.317 local terms energy: -485.813832 where: bonds (distance) C4'-P energy: -85.758 bonds (distance) P-C4' energy: -92.426 flat angles C4'-P-C4' energy: -97.229 flat angles P-C4'-P energy: -64.448 tors. eta vs tors. theta energy: -145.952 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1762.990186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.990186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.790186 (E_RNA) where: Base-Base interactions energy: -1033.358 where: short stacking energy: -428.566 Base-Backbone interact. energy: -0.916 local terms energy: -460.515565 where: bonds (distance) C4'-P energy: -80.925 bonds (distance) P-C4' energy: -73.896 flat angles C4'-P-C4' energy: -97.653 flat angles P-C4'-P energy: -67.972 tors. eta vs tors. theta energy: -140.069 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1703.566226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.566226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.966226 (E_RNA) where: Base-Base interactions energy: -987.468 where: short stacking energy: -421.697 Base-Backbone interact. energy: 0.336 local terms energy: -424.834885 where: bonds (distance) C4'-P energy: -63.813 bonds (distance) P-C4' energy: -64.541 flat angles C4'-P-C4' energy: -81.587 flat angles P-C4'-P energy: -75.198 tors. eta vs tors. theta energy: -139.696 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1638.489500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.489500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.489500 (E_RNA) where: Base-Base interactions energy: -931.251 where: short stacking energy: -388.154 Base-Backbone interact. energy: 3.133 local terms energy: -422.371124 where: bonds (distance) C4'-P energy: -67.044 bonds (distance) P-C4' energy: -77.421 flat angles C4'-P-C4' energy: -85.982 flat angles P-C4'-P energy: -62.143 tors. eta vs tors. theta energy: -129.781 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1543.378031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.378031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.978031 (E_RNA) where: Base-Base interactions energy: -914.745 where: short stacking energy: -359.711 Base-Backbone interact. energy: -1.305 local terms energy: -387.927261 where: bonds (distance) C4'-P energy: -61.426 bonds (distance) P-C4' energy: -66.246 flat angles C4'-P-C4' energy: -88.054 flat angles P-C4'-P energy: -51.187 tors. eta vs tors. theta energy: -121.014 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1496.469565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.469565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.669565 (E_RNA) where: Base-Base interactions energy: -820.687 where: short stacking energy: -333.981 Base-Backbone interact. energy: -1.245 local terms energy: -411.737892 where: bonds (distance) C4'-P energy: -91.127 bonds (distance) P-C4' energy: -71.028 flat angles C4'-P-C4' energy: -85.558 flat angles P-C4'-P energy: -53.667 tors. eta vs tors. theta energy: -110.358 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1388.063772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.063772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.663772 (E_RNA) where: Base-Base interactions energy: -786.293 where: short stacking energy: -302.207 Base-Backbone interact. energy: -0.785 local terms energy: -343.586228 where: bonds (distance) C4'-P energy: -69.626 bonds (distance) P-C4' energy: -61.117 flat angles C4'-P-C4' energy: -72.705 flat angles P-C4'-P energy: -42.234 tors. eta vs tors. theta energy: -97.904 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1328.550113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.550113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.950113 (E_RNA) where: Base-Base interactions energy: -739.285 where: short stacking energy: -299.078 Base-Backbone interact. energy: 3.579 local terms energy: -328.244131 where: bonds (distance) C4'-P energy: -68.343 bonds (distance) P-C4' energy: -69.002 flat angles C4'-P-C4' energy: -58.996 flat angles P-C4'-P energy: -51.095 tors. eta vs tors. theta energy: -80.808 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1932.925281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.925281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.725281 (E_RNA) where: Base-Base interactions energy: -1110.142 where: short stacking energy: -489.844 Base-Backbone interact. energy: -0.564 local terms energy: -527.019202 where: bonds (distance) C4'-P energy: -95.978 bonds (distance) P-C4' energy: -92.137 flat angles C4'-P-C4' energy: -104.374 flat angles P-C4'-P energy: -73.410 tors. eta vs tors. theta energy: -161.121 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1892.920855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.920855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.320855 (E_RNA) where: Base-Base interactions energy: -1104.615 where: short stacking energy: -480.565 Base-Backbone interact. energy: 0.469 local terms energy: -497.174754 where: bonds (distance) C4'-P energy: -83.217 bonds (distance) P-C4' energy: -86.586 flat angles C4'-P-C4' energy: -100.884 flat angles P-C4'-P energy: -62.927 tors. eta vs tors. theta energy: -163.560 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1821.613324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.613324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.413324 (E_RNA) where: Base-Base interactions energy: -1034.160 where: short stacking energy: -436.792 Base-Backbone interact. energy: -0.753 local terms energy: -482.500554 where: bonds (distance) C4'-P energy: -86.052 bonds (distance) P-C4' energy: -90.016 flat angles C4'-P-C4' energy: -101.549 flat angles P-C4'-P energy: -68.089 tors. eta vs tors. theta energy: -136.795 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1795.337021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.337021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.937021 (E_RNA) where: Base-Base interactions energy: -1038.058 where: short stacking energy: -431.186 Base-Backbone interact. energy: -0.258 local terms energy: -481.621317 where: bonds (distance) C4'-P energy: -84.929 bonds (distance) P-C4' energy: -87.779 flat angles C4'-P-C4' energy: -98.678 flat angles P-C4'-P energy: -68.781 tors. eta vs tors. theta energy: -141.454 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1762.537318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.537318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.537318 (E_RNA) where: Base-Base interactions energy: -1034.762 where: short stacking energy: -432.511 Base-Backbone interact. energy: -0.964 local terms energy: -438.811434 where: bonds (distance) C4'-P energy: -75.788 bonds (distance) P-C4' energy: -65.562 flat angles C4'-P-C4' energy: -94.836 flat angles P-C4'-P energy: -58.236 tors. eta vs tors. theta energy: -144.389 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1632.440283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.440283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.240283 (E_RNA) where: Base-Base interactions energy: -922.650 where: short stacking energy: -397.204 Base-Backbone interact. energy: -0.527 local terms energy: -423.062863 where: bonds (distance) C4'-P energy: -82.241 bonds (distance) P-C4' energy: -68.244 flat angles C4'-P-C4' energy: -89.662 flat angles P-C4'-P energy: -55.611 tors. eta vs tors. theta energy: -127.304 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1535.263039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.263039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.063039 (E_RNA) where: Base-Base interactions energy: -870.445 where: short stacking energy: -377.070 Base-Backbone interact. energy: -1.351 local terms energy: -386.267580 where: bonds (distance) C4'-P energy: -79.086 bonds (distance) P-C4' energy: -68.410 flat angles C4'-P-C4' energy: -84.547 flat angles P-C4'-P energy: -38.708 tors. eta vs tors. theta energy: -115.517 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1506.392998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.392998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.992998 (E_RNA) where: Base-Base interactions energy: -840.748 where: short stacking energy: -359.403 Base-Backbone interact. energy: -1.791 local terms energy: -406.454186 where: bonds (distance) C4'-P energy: -69.669 bonds (distance) P-C4' energy: -85.320 flat angles C4'-P-C4' energy: -80.197 flat angles P-C4'-P energy: -58.326 tors. eta vs tors. theta energy: -112.942 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1375.686934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.686934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.486934 (E_RNA) where: Base-Base interactions energy: -738.309 where: short stacking energy: -272.690 Base-Backbone interact. energy: 0.130 local terms energy: -360.307995 where: bonds (distance) C4'-P energy: -77.024 bonds (distance) P-C4' energy: -80.686 flat angles C4'-P-C4' energy: -69.354 flat angles P-C4'-P energy: -50.603 tors. eta vs tors. theta energy: -82.640 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1289.397516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.397516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.597516 (E_RNA) where: Base-Base interactions energy: -707.119 where: short stacking energy: -266.687 Base-Backbone interact. energy: -1.475 local terms energy: -318.003727 where: bonds (distance) C4'-P energy: -62.906 bonds (distance) P-C4' energy: -64.018 flat angles C4'-P-C4' energy: -78.911 flat angles P-C4'-P energy: -39.883 tors. eta vs tors. theta energy: -72.286 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1920.116125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.116125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.316125 (E_RNA) where: Base-Base interactions energy: -1086.079 where: short stacking energy: -475.194 Base-Backbone interact. energy: -0.561 local terms energy: -525.675439 where: bonds (distance) C4'-P energy: -94.028 bonds (distance) P-C4' energy: -98.389 flat angles C4'-P-C4' energy: -102.013 flat angles P-C4'-P energy: -69.468 tors. eta vs tors. theta energy: -161.777 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1903.180018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.180018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.580018 (E_RNA) where: Base-Base interactions energy: -1116.954 where: short stacking energy: -482.113 Base-Backbone interact. energy: 4.097 local terms energy: -498.722930 where: bonds (distance) C4'-P energy: -83.375 bonds (distance) P-C4' energy: -83.435 flat angles C4'-P-C4' energy: -98.149 flat angles P-C4'-P energy: -76.517 tors. eta vs tors. theta energy: -157.246 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1803.167066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.167066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.367066 (E_RNA) where: Base-Base interactions energy: -1014.897 where: short stacking energy: -423.197 Base-Backbone interact. energy: -3.016 local terms energy: -486.454316 where: bonds (distance) C4'-P energy: -93.396 bonds (distance) P-C4' energy: -85.764 flat angles C4'-P-C4' energy: -93.782 flat angles P-C4'-P energy: -71.474 tors. eta vs tors. theta energy: -142.038 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1779.164112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.164112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.564112 (E_RNA) where: Base-Base interactions energy: -997.661 where: short stacking energy: -411.534 Base-Backbone interact. energy: -1.468 local terms energy: -497.435580 where: bonds (distance) C4'-P energy: -82.124 bonds (distance) P-C4' energy: -97.001 flat angles C4'-P-C4' energy: -106.649 flat angles P-C4'-P energy: -67.279 tors. eta vs tors. theta energy: -144.382 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1766.547210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.547210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.947210 (E_RNA) where: Base-Base interactions energy: -1022.916 where: short stacking energy: -428.235 Base-Backbone interact. energy: 2.953 local terms energy: -454.983679 where: bonds (distance) C4'-P energy: -82.916 bonds (distance) P-C4' energy: -76.303 flat angles C4'-P-C4' energy: -95.933 flat angles P-C4'-P energy: -58.135 tors. eta vs tors. theta energy: -141.698 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1643.741434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.741434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.741434 (E_RNA) where: Base-Base interactions energy: -950.818 where: short stacking energy: -424.216 Base-Backbone interact. energy: -0.138 local terms energy: -413.785872 where: bonds (distance) C4'-P energy: -65.027 bonds (distance) P-C4' energy: -72.129 flat angles C4'-P-C4' energy: -92.826 flat angles P-C4'-P energy: -53.267 tors. eta vs tors. theta energy: -130.537 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1566.419549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.419549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.219549 (E_RNA) where: Base-Base interactions energy: -871.529 where: short stacking energy: -366.036 Base-Backbone interact. energy: -2.475 local terms energy: -424.215902 where: bonds (distance) C4'-P energy: -83.830 bonds (distance) P-C4' energy: -80.015 flat angles C4'-P-C4' energy: -90.620 flat angles P-C4'-P energy: -49.205 tors. eta vs tors. theta energy: -120.546 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1509.326991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.326991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.526991 (E_RNA) where: Base-Base interactions energy: -811.374 where: short stacking energy: -327.455 Base-Backbone interact. energy: 0.742 local terms energy: -426.894741 where: bonds (distance) C4'-P energy: -85.688 bonds (distance) P-C4' energy: -79.022 flat angles C4'-P-C4' energy: -95.396 flat angles P-C4'-P energy: -53.423 tors. eta vs tors. theta energy: -113.365 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1373.439607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.439607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.439607 (E_RNA) where: Base-Base interactions energy: -746.702 where: short stacking energy: -292.451 Base-Backbone interact. energy: -1.531 local terms energy: -355.207481 where: bonds (distance) C4'-P energy: -71.577 bonds (distance) P-C4' energy: -57.985 flat angles C4'-P-C4' energy: -87.205 flat angles P-C4'-P energy: -54.541 tors. eta vs tors. theta energy: -83.900 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1278.155971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.155971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.555971 (E_RNA) where: Base-Base interactions energy: -702.524 where: short stacking energy: -268.420 Base-Backbone interact. energy: -2.633 local terms energy: -308.399460 where: bonds (distance) C4'-P energy: -78.470 bonds (distance) P-C4' energy: -62.516 flat angles C4'-P-C4' energy: -76.545 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -68.612 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1926.529322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.529322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.129322 (E_RNA) where: Base-Base interactions energy: -1101.619 where: short stacking energy: -466.468 Base-Backbone interact. energy: -0.545 local terms energy: -512.965667 where: bonds (distance) C4'-P energy: -84.029 bonds (distance) P-C4' energy: -91.425 flat angles C4'-P-C4' energy: -102.395 flat angles P-C4'-P energy: -75.166 tors. eta vs tors. theta energy: -159.951 Dist. restrs. and SS energy: -311.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1901.659849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.659849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.859849 (E_RNA) where: Base-Base interactions energy: -1106.734 where: short stacking energy: -486.243 Base-Backbone interact. energy: 1.147 local terms energy: -497.273201 where: bonds (distance) C4'-P energy: -83.146 bonds (distance) P-C4' energy: -91.298 flat angles C4'-P-C4' energy: -95.606 flat angles P-C4'-P energy: -71.569 tors. eta vs tors. theta energy: -155.654 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1806.899275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.899275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.899275 (E_RNA) where: Base-Base interactions energy: -1045.755 where: short stacking energy: -433.339 Base-Backbone interact. energy: -3.267 local terms energy: -469.877609 where: bonds (distance) C4'-P energy: -78.016 bonds (distance) P-C4' energy: -84.118 flat angles C4'-P-C4' energy: -98.271 flat angles P-C4'-P energy: -64.932 tors. eta vs tors. theta energy: -144.541 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1808.484067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.484067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.884067 (E_RNA) where: Base-Base interactions energy: -1040.614 where: short stacking energy: -442.939 Base-Backbone interact. energy: 4.146 local terms energy: -489.416079 where: bonds (distance) C4'-P energy: -94.106 bonds (distance) P-C4' energy: -86.158 flat angles C4'-P-C4' energy: -85.619 flat angles P-C4'-P energy: -77.211 tors. eta vs tors. theta energy: -146.323 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1729.657872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.657872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.457872 (E_RNA) where: Base-Base interactions energy: -1015.716 where: short stacking energy: -417.599 Base-Backbone interact. energy: -1.484 local terms energy: -444.258000 where: bonds (distance) C4'-P energy: -79.222 bonds (distance) P-C4' energy: -79.312 flat angles C4'-P-C4' energy: -95.765 flat angles P-C4'-P energy: -50.967 tors. eta vs tors. theta energy: -138.991 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1653.400887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.400887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.600887 (E_RNA) where: Base-Base interactions energy: -924.497 where: short stacking energy: -409.171 Base-Backbone interact. energy: 0.202 local terms energy: -448.305268 where: bonds (distance) C4'-P energy: -81.669 bonds (distance) P-C4' energy: -88.939 flat angles C4'-P-C4' energy: -91.724 flat angles P-C4'-P energy: -54.917 tors. eta vs tors. theta energy: -131.057 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1548.874116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.874116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.474116 (E_RNA) where: Base-Base interactions energy: -870.248 where: short stacking energy: -352.519 Base-Backbone interact. energy: -1.317 local terms energy: -410.909323 where: bonds (distance) C4'-P energy: -71.101 bonds (distance) P-C4' energy: -80.620 flat angles C4'-P-C4' energy: -84.219 flat angles P-C4'-P energy: -43.538 tors. eta vs tors. theta energy: -131.430 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1426.513935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.513935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.513935 (E_RNA) where: Base-Base interactions energy: -799.734 where: short stacking energy: -314.536 Base-Backbone interact. energy: -1.410 local terms energy: -364.369819 where: bonds (distance) C4'-P energy: -82.721 bonds (distance) P-C4' energy: -61.234 flat angles C4'-P-C4' energy: -78.769 flat angles P-C4'-P energy: -43.768 tors. eta vs tors. theta energy: -97.877 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1376.281906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.281906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.081906 (E_RNA) where: Base-Base interactions energy: -767.402 where: short stacking energy: -307.052 Base-Backbone interact. energy: -1.659 local terms energy: -330.020486 where: bonds (distance) C4'-P energy: -55.175 bonds (distance) P-C4' energy: -67.037 flat angles C4'-P-C4' energy: -82.954 flat angles P-C4'-P energy: -42.490 tors. eta vs tors. theta energy: -82.363 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1272.567823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.567823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.567823 (E_RNA) where: Base-Base interactions energy: -693.314 where: short stacking energy: -243.236 Base-Backbone interact. energy: 2.079 local terms energy: -329.332635 where: bonds (distance) C4'-P energy: -62.159 bonds (distance) P-C4' energy: -76.612 flat angles C4'-P-C4' energy: -66.157 flat angles P-C4'-P energy: -44.289 tors. eta vs tors. theta energy: -80.115 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1941.962775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.962775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.562775 (E_RNA) where: Base-Base interactions energy: -1088.271 where: short stacking energy: -465.392 Base-Backbone interact. energy: -0.907 local terms energy: -541.384057 where: bonds (distance) C4'-P energy: -100.260 bonds (distance) P-C4' energy: -93.754 flat angles C4'-P-C4' energy: -107.126 flat angles P-C4'-P energy: -78.533 tors. eta vs tors. theta energy: -161.711 Dist. restrs. and SS energy: -311.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1899.897317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.897317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.097317 (E_RNA) where: Base-Base interactions energy: -1087.060 where: short stacking energy: -459.097 Base-Backbone interact. energy: -0.779 local terms energy: -513.257501 where: bonds (distance) C4'-P energy: -92.949 bonds (distance) P-C4' energy: -88.962 flat angles C4'-P-C4' energy: -107.113 flat angles P-C4'-P energy: -64.662 tors. eta vs tors. theta energy: -159.572 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1835.477050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.477050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.677050 (E_RNA) where: Base-Base interactions energy: -1050.484 where: short stacking energy: -438.165 Base-Backbone interact. energy: -1.626 local terms energy: -475.566946 where: bonds (distance) C4'-P energy: -82.703 bonds (distance) P-C4' energy: -79.138 flat angles C4'-P-C4' energy: -106.759 flat angles P-C4'-P energy: -63.019 tors. eta vs tors. theta energy: -143.948 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1789.537550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.537550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.137550 (E_RNA) where: Base-Base interactions energy: -1019.551 where: short stacking energy: -434.196 Base-Backbone interact. energy: 2.926 local terms energy: -479.511956 where: bonds (distance) C4'-P energy: -80.395 bonds (distance) P-C4' energy: -87.958 flat angles C4'-P-C4' energy: -101.887 flat angles P-C4'-P energy: -65.902 tors. eta vs tors. theta energy: -143.370 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1746.098469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.098469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.698469 (E_RNA) where: Base-Base interactions energy: -1013.074 where: short stacking energy: -415.256 Base-Backbone interact. energy: 5.345 local terms energy: -444.968963 where: bonds (distance) C4'-P energy: -74.819 bonds (distance) P-C4' energy: -76.826 flat angles C4'-P-C4' energy: -90.852 flat angles P-C4'-P energy: -57.728 tors. eta vs tors. theta energy: -144.744 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1657.779489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.779489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.779489 (E_RNA) where: Base-Base interactions energy: -936.974 where: short stacking energy: -403.924 Base-Backbone interact. energy: 2.174 local terms energy: -443.979355 where: bonds (distance) C4'-P energy: -69.638 bonds (distance) P-C4' energy: -86.385 flat angles C4'-P-C4' energy: -100.375 flat angles P-C4'-P energy: -52.902 tors. eta vs tors. theta energy: -134.679 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1558.714715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.714715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.514715 (E_RNA) where: Base-Base interactions energy: -915.623 where: short stacking energy: -370.516 Base-Backbone interact. energy: -1.321 local terms energy: -400.571297 where: bonds (distance) C4'-P energy: -66.391 bonds (distance) P-C4' energy: -68.792 flat angles C4'-P-C4' energy: -79.783 flat angles P-C4'-P energy: -55.422 tors. eta vs tors. theta energy: -130.184 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1449.821268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.821268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.621268 (E_RNA) where: Base-Base interactions energy: -793.592 where: short stacking energy: -311.361 Base-Backbone interact. energy: 0.970 local terms energy: -379.998449 where: bonds (distance) C4'-P energy: -78.989 bonds (distance) P-C4' energy: -72.993 flat angles C4'-P-C4' energy: -72.331 flat angles P-C4'-P energy: -56.919 tors. eta vs tors. theta energy: -98.766 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1410.973654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.973654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.173654 (E_RNA) where: Base-Base interactions energy: -803.008 where: short stacking energy: -313.189 Base-Backbone interact. energy: 0.999 local terms energy: -364.165239 where: bonds (distance) C4'-P energy: -79.611 bonds (distance) P-C4' energy: -57.850 flat angles C4'-P-C4' energy: -71.965 flat angles P-C4'-P energy: -53.144 tors. eta vs tors. theta energy: -101.596 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1331.466738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.466738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.466738 (E_RNA) where: Base-Base interactions energy: -716.455 where: short stacking energy: -285.414 Base-Backbone interact. energy: -2.632 local terms energy: -360.379183 where: bonds (distance) C4'-P energy: -75.305 bonds (distance) P-C4' energy: -73.309 flat angles C4'-P-C4' energy: -89.161 flat angles P-C4'-P energy: -45.947 tors. eta vs tors. theta energy: -76.657 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1927.249319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.249319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.449319 (E_RNA) where: Base-Base interactions energy: -1100.266 where: short stacking energy: -467.175 Base-Backbone interact. energy: 0.170 local terms energy: -519.352633 where: bonds (distance) C4'-P energy: -97.796 bonds (distance) P-C4' energy: -86.628 flat angles C4'-P-C4' energy: -106.637 flat angles P-C4'-P energy: -69.541 tors. eta vs tors. theta energy: -158.751 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1892.461429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.461429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.661429 (E_RNA) where: Base-Base interactions energy: -1118.375 where: short stacking energy: -492.888 Base-Backbone interact. energy: 0.393 local terms energy: -493.678869 where: bonds (distance) C4'-P energy: -83.010 bonds (distance) P-C4' energy: -92.451 flat angles C4'-P-C4' energy: -96.294 flat angles P-C4'-P energy: -66.307 tors. eta vs tors. theta energy: -155.617 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1822.394257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.394257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.794257 (E_RNA) where: Base-Base interactions energy: -1059.682 where: short stacking energy: -436.659 Base-Backbone interact. energy: -1.195 local terms energy: -460.917500 where: bonds (distance) C4'-P energy: -80.260 bonds (distance) P-C4' energy: -80.001 flat angles C4'-P-C4' energy: -99.934 flat angles P-C4'-P energy: -62.887 tors. eta vs tors. theta energy: -137.835 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1808.898637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.898637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.498637 (E_RNA) where: Base-Base interactions energy: -1053.298 where: short stacking energy: -457.251 Base-Backbone interact. energy: 1.522 local terms energy: -463.722482 where: bonds (distance) C4'-P energy: -82.038 bonds (distance) P-C4' energy: -72.101 flat angles C4'-P-C4' energy: -92.949 flat angles P-C4'-P energy: -63.282 tors. eta vs tors. theta energy: -153.352 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1707.221915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.221915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.821915 (E_RNA) where: Base-Base interactions energy: -939.371 where: short stacking energy: -380.961 Base-Backbone interact. energy: -1.924 local terms energy: -472.526971 where: bonds (distance) C4'-P energy: -84.993 bonds (distance) P-C4' energy: -91.873 flat angles C4'-P-C4' energy: -97.471 flat angles P-C4'-P energy: -61.790 tors. eta vs tors. theta energy: -136.400 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1666.042869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.042869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.442869 (E_RNA) where: Base-Base interactions energy: -942.055 where: short stacking energy: -373.090 Base-Backbone interact. energy: -1.671 local terms energy: -439.717070 where: bonds (distance) C4'-P energy: -73.108 bonds (distance) P-C4' energy: -86.374 flat angles C4'-P-C4' energy: -88.174 flat angles P-C4'-P energy: -65.955 tors. eta vs tors. theta energy: -126.105 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1464.900837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.900837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.900837 (E_RNA) where: Base-Base interactions energy: -819.003 where: short stacking energy: -322.054 Base-Backbone interact. energy: -1.703 local terms energy: -365.194950 where: bonds (distance) C4'-P energy: -65.216 bonds (distance) P-C4' energy: -65.868 flat angles C4'-P-C4' energy: -82.254 flat angles P-C4'-P energy: -46.110 tors. eta vs tors. theta energy: -105.747 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1495.681089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.681089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.081089 (E_RNA) where: Base-Base interactions energy: -864.898 where: short stacking energy: -380.611 Base-Backbone interact. energy: 0.111 local terms energy: -384.293294 where: bonds (distance) C4'-P energy: -66.982 bonds (distance) P-C4' energy: -61.612 flat angles C4'-P-C4' energy: -79.699 flat angles P-C4'-P energy: -58.801 tors. eta vs tors. theta energy: -117.199 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1382.333528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.333528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.933528 (E_RNA) where: Base-Base interactions energy: -784.311 where: short stacking energy: -300.973 Base-Backbone interact. energy: -1.148 local terms energy: -357.473662 where: bonds (distance) C4'-P energy: -79.170 bonds (distance) P-C4' energy: -54.032 flat angles C4'-P-C4' energy: -81.478 flat angles P-C4'-P energy: -39.148 tors. eta vs tors. theta energy: -103.645 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1307.281808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.281808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.881808 (E_RNA) where: Base-Base interactions energy: -752.572 where: short stacking energy: -274.274 Base-Backbone interact. energy: 6.328 local terms energy: -312.637867 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -80.877 flat angles C4'-P-C4' energy: -75.261 flat angles P-C4'-P energy: -47.764 tors. eta vs tors. theta energy: -68.012 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1933.564942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.564942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.964942 (E_RNA) where: Base-Base interactions energy: -1103.927 where: short stacking energy: -477.417 Base-Backbone interact. energy: -0.492 local terms energy: -528.546499 where: bonds (distance) C4'-P energy: -97.065 bonds (distance) P-C4' energy: -91.619 flat angles C4'-P-C4' energy: -101.285 flat angles P-C4'-P energy: -75.253 tors. eta vs tors. theta energy: -163.325 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1893.472329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.472329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.472329 (E_RNA) where: Base-Base interactions energy: -1098.338 where: short stacking energy: -470.902 Base-Backbone interact. energy: -2.327 local terms energy: -495.807543 where: bonds (distance) C4'-P energy: -80.797 bonds (distance) P-C4' energy: -90.926 flat angles C4'-P-C4' energy: -102.246 flat angles P-C4'-P energy: -62.923 tors. eta vs tors. theta energy: -158.916 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1834.089133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.089133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.889133 (E_RNA) where: Base-Base interactions energy: -1046.431 where: short stacking energy: -439.891 Base-Backbone interact. energy: 4.133 local terms energy: -487.590530 where: bonds (distance) C4'-P energy: -82.826 bonds (distance) P-C4' energy: -82.189 flat angles C4'-P-C4' energy: -101.666 flat angles P-C4'-P energy: -67.946 tors. eta vs tors. theta energy: -152.964 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1773.008301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.008301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.408301 (E_RNA) where: Base-Base interactions energy: -1035.196 where: short stacking energy: -434.136 Base-Backbone interact. energy: 0.057 local terms energy: -464.269337 where: bonds (distance) C4'-P energy: -83.386 bonds (distance) P-C4' energy: -82.087 flat angles C4'-P-C4' energy: -89.255 flat angles P-C4'-P energy: -74.296 tors. eta vs tors. theta energy: -135.246 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1691.754273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.754273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.754273 (E_RNA) where: Base-Base interactions energy: -966.355 where: short stacking energy: -419.049 Base-Backbone interact. energy: 7.096 local terms energy: -444.496062 where: bonds (distance) C4'-P energy: -69.237 bonds (distance) P-C4' energy: -85.808 flat angles C4'-P-C4' energy: -87.454 flat angles P-C4'-P energy: -66.057 tors. eta vs tors. theta energy: -135.941 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1666.757478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.757478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.157478 (E_RNA) where: Base-Base interactions energy: -944.398 where: short stacking energy: -383.556 Base-Backbone interact. energy: 1.404 local terms energy: -432.162678 where: bonds (distance) C4'-P energy: -68.090 bonds (distance) P-C4' energy: -76.127 flat angles C4'-P-C4' energy: -89.492 flat angles P-C4'-P energy: -66.390 tors. eta vs tors. theta energy: -132.065 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1517.718849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.718849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.918849 (E_RNA) where: Base-Base interactions energy: -852.227 where: short stacking energy: -349.500 Base-Backbone interact. energy: 1.460 local terms energy: -377.151951 where: bonds (distance) C4'-P energy: -69.027 bonds (distance) P-C4' energy: -61.688 flat angles C4'-P-C4' energy: -83.891 flat angles P-C4'-P energy: -56.806 tors. eta vs tors. theta energy: -105.740 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1489.079197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.079197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.679197 (E_RNA) where: Base-Base interactions energy: -816.109 where: short stacking energy: -336.041 Base-Backbone interact. energy: -1.530 local terms energy: -405.040412 where: bonds (distance) C4'-P energy: -72.122 bonds (distance) P-C4' energy: -67.763 flat angles C4'-P-C4' energy: -90.671 flat angles P-C4'-P energy: -57.825 tors. eta vs tors. theta energy: -116.659 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1396.913323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.913323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.313323 (E_RNA) where: Base-Base interactions energy: -803.982 where: short stacking energy: -338.535 Base-Backbone interact. energy: 4.483 local terms energy: -341.814702 where: bonds (distance) C4'-P energy: -63.136 bonds (distance) P-C4' energy: -62.440 flat angles C4'-P-C4' energy: -81.159 flat angles P-C4'-P energy: -42.010 tors. eta vs tors. theta energy: -93.069 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1316.876826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.876826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.076826 (E_RNA) where: Base-Base interactions energy: -742.287 where: short stacking energy: -291.511 Base-Backbone interact. energy: 1.183 local terms energy: -348.972851 where: bonds (distance) C4'-P energy: -78.669 bonds (distance) P-C4' energy: -62.512 flat angles C4'-P-C4' energy: -76.862 flat angles P-C4'-P energy: -41.064 tors. eta vs tors. theta energy: -89.866 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1938.464772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.464772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.664772 (E_RNA) where: Base-Base interactions energy: -1113.025 where: short stacking energy: -497.131 Base-Backbone interact. energy: -0.375 local terms energy: -517.264740 where: bonds (distance) C4'-P energy: -94.300 bonds (distance) P-C4' energy: -92.981 flat angles C4'-P-C4' energy: -103.921 flat angles P-C4'-P energy: -63.887 tors. eta vs tors. theta energy: -162.175 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1880.768436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.768436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.968436 (E_RNA) where: Base-Base interactions energy: -1098.256 where: short stacking energy: -476.924 Base-Backbone interact. energy: 1.028 local terms energy: -484.740511 where: bonds (distance) C4'-P energy: -83.421 bonds (distance) P-C4' energy: -78.392 flat angles C4'-P-C4' energy: -103.925 flat angles P-C4'-P energy: -65.039 tors. eta vs tors. theta energy: -153.964 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1815.454198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.454198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.854198 (E_RNA) where: Base-Base interactions energy: -1059.236 where: short stacking energy: -435.465 Base-Backbone interact. energy: -1.651 local terms energy: -471.966397 where: bonds (distance) C4'-P energy: -89.029 bonds (distance) P-C4' energy: -80.955 flat angles C4'-P-C4' energy: -98.461 flat angles P-C4'-P energy: -59.854 tors. eta vs tors. theta energy: -143.668 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1756.720126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.720126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.120126 (E_RNA) where: Base-Base interactions energy: -1007.867 where: short stacking energy: -427.946 Base-Backbone interact. energy: 0.838 local terms energy: -467.090410 where: bonds (distance) C4'-P energy: -85.649 bonds (distance) P-C4' energy: -84.057 flat angles C4'-P-C4' energy: -98.608 flat angles P-C4'-P energy: -55.915 tors. eta vs tors. theta energy: -142.861 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1673.415624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.415624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.015624 (E_RNA) where: Base-Base interactions energy: -916.330 where: short stacking energy: -394.149 Base-Backbone interact. energy: -0.045 local terms energy: -463.641016 where: bonds (distance) C4'-P energy: -82.257 bonds (distance) P-C4' energy: -79.227 flat angles C4'-P-C4' energy: -101.995 flat angles P-C4'-P energy: -65.792 tors. eta vs tors. theta energy: -134.370 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1704.726443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.726443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.326443 (E_RNA) where: Base-Base interactions energy: -999.367 where: short stacking energy: -401.834 Base-Backbone interact. energy: -0.391 local terms energy: -420.567853 where: bonds (distance) C4'-P energy: -68.705 bonds (distance) P-C4' energy: -75.785 flat angles C4'-P-C4' energy: -83.335 flat angles P-C4'-P energy: -52.540 tors. eta vs tors. theta energy: -140.203 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1543.342055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.342055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.342055 (E_RNA) where: Base-Base interactions energy: -850.404 where: short stacking energy: -362.694 Base-Backbone interact. energy: -2.842 local terms energy: -420.096657 where: bonds (distance) C4'-P energy: -70.451 bonds (distance) P-C4' energy: -81.108 flat angles C4'-P-C4' energy: -99.380 flat angles P-C4'-P energy: -44.844 tors. eta vs tors. theta energy: -124.314 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1447.390611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.390611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.790611 (E_RNA) where: Base-Base interactions energy: -800.465 where: short stacking energy: -309.200 Base-Backbone interact. energy: 1.465 local terms energy: -365.791156 where: bonds (distance) C4'-P energy: -76.396 bonds (distance) P-C4' energy: -78.650 flat angles C4'-P-C4' energy: -75.775 flat angles P-C4'-P energy: -41.856 tors. eta vs tors. theta energy: -93.115 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1413.156028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.156028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.156028 (E_RNA) where: Base-Base interactions energy: -784.231 where: short stacking energy: -310.753 Base-Backbone interact. energy: -0.555 local terms energy: -367.369471 where: bonds (distance) C4'-P energy: -66.277 bonds (distance) P-C4' energy: -78.725 flat angles C4'-P-C4' energy: -86.927 flat angles P-C4'-P energy: -45.967 tors. eta vs tors. theta energy: -89.473 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1256.362021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.362021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.162021 (E_RNA) where: Base-Base interactions energy: -695.484 where: short stacking energy: -270.126 Base-Backbone interact. energy: -1.541 local terms energy: -318.136555 where: bonds (distance) C4'-P energy: -66.904 bonds (distance) P-C4' energy: -61.492 flat angles C4'-P-C4' energy: -67.460 flat angles P-C4'-P energy: -49.026 tors. eta vs tors. theta energy: -73.254 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1932.086203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.086203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.286203 (E_RNA) where: Base-Base interactions energy: -1120.787 where: short stacking energy: -482.347 Base-Backbone interact. energy: -1.002 local terms energy: -511.496773 where: bonds (distance) C4'-P energy: -85.057 bonds (distance) P-C4' energy: -93.563 flat angles C4'-P-C4' energy: -102.277 flat angles P-C4'-P energy: -69.039 tors. eta vs tors. theta energy: -161.561 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1886.636300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.636300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.636300 (E_RNA) where: Base-Base interactions energy: -1109.550 where: short stacking energy: -472.543 Base-Backbone interact. energy: -1.673 local terms energy: -487.413657 where: bonds (distance) C4'-P energy: -81.863 bonds (distance) P-C4' energy: -83.619 flat angles C4'-P-C4' energy: -101.020 flat angles P-C4'-P energy: -71.686 tors. eta vs tors. theta energy: -149.226 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1830.473193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.473193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.673193 (E_RNA) where: Base-Base interactions energy: -1025.867 where: short stacking energy: -430.288 Base-Backbone interact. energy: -1.623 local terms energy: -504.183423 where: bonds (distance) C4'-P energy: -84.692 bonds (distance) P-C4' energy: -98.706 flat angles C4'-P-C4' energy: -103.450 flat angles P-C4'-P energy: -64.914 tors. eta vs tors. theta energy: -152.422 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1721.972055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.972055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.572055 (E_RNA) where: Base-Base interactions energy: -985.640 where: short stacking energy: -405.061 Base-Backbone interact. energy: -1.355 local terms energy: -450.577859 where: bonds (distance) C4'-P energy: -91.680 bonds (distance) P-C4' energy: -78.346 flat angles C4'-P-C4' energy: -92.463 flat angles P-C4'-P energy: -47.137 tors. eta vs tors. theta energy: -140.952 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1713.090374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.090374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.890374 (E_RNA) where: Base-Base interactions energy: -980.353 where: short stacking energy: -416.925 Base-Backbone interact. energy: 3.729 local terms energy: -468.266470 where: bonds (distance) C4'-P energy: -90.533 bonds (distance) P-C4' energy: -81.050 flat angles C4'-P-C4' energy: -102.044 flat angles P-C4'-P energy: -59.079 tors. eta vs tors. theta energy: -135.561 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1672.898473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.898473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.698473 (E_RNA) where: Base-Base interactions energy: -943.653 where: short stacking energy: -396.047 Base-Backbone interact. energy: -0.447 local terms energy: -433.599105 where: bonds (distance) C4'-P energy: -80.356 bonds (distance) P-C4' energy: -74.184 flat angles C4'-P-C4' energy: -90.645 flat angles P-C4'-P energy: -52.291 tors. eta vs tors. theta energy: -136.123 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1534.756883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.756883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.356883 (E_RNA) where: Base-Base interactions energy: -869.232 where: short stacking energy: -356.486 Base-Backbone interact. energy: -1.292 local terms energy: -397.833597 where: bonds (distance) C4'-P energy: -74.881 bonds (distance) P-C4' energy: -75.138 flat angles C4'-P-C4' energy: -88.824 flat angles P-C4'-P energy: -42.480 tors. eta vs tors. theta energy: -116.511 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1446.430494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.430494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.830494 (E_RNA) where: Base-Base interactions energy: -833.684 where: short stacking energy: -323.322 Base-Backbone interact. energy: -1.314 local terms energy: -337.832736 where: bonds (distance) C4'-P energy: -65.679 bonds (distance) P-C4' energy: -69.348 flat angles C4'-P-C4' energy: -68.464 flat angles P-C4'-P energy: -41.349 tors. eta vs tors. theta energy: -92.993 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1428.796130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.796130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.196130 (E_RNA) where: Base-Base interactions energy: -792.388 where: short stacking energy: -323.157 Base-Backbone interact. energy: 1.295 local terms energy: -373.102662 where: bonds (distance) C4'-P energy: -80.763 bonds (distance) P-C4' energy: -64.852 flat angles C4'-P-C4' energy: -75.677 flat angles P-C4'-P energy: -45.752 tors. eta vs tors. theta energy: -106.058 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1238.415777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.415777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.615777 (E_RNA) where: Base-Base interactions energy: -655.610 where: short stacking energy: -230.303 Base-Backbone interact. energy: 0.614 local terms energy: -329.619755 where: bonds (distance) C4'-P energy: -62.741 bonds (distance) P-C4' energy: -90.477 flat angles C4'-P-C4' energy: -75.304 flat angles P-C4'-P energy: -43.790 tors. eta vs tors. theta energy: -57.307 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1926.213365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.213365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.013365 (E_RNA) where: Base-Base interactions energy: -1112.873 where: short stacking energy: -476.936 Base-Backbone interact. energy: -1.090 local terms energy: -508.050851 where: bonds (distance) C4'-P energy: -81.740 bonds (distance) P-C4' energy: -90.508 flat angles C4'-P-C4' energy: -98.799 flat angles P-C4'-P energy: -73.542 tors. eta vs tors. theta energy: -163.462 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1878.530350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.530350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.930350 (E_RNA) where: Base-Base interactions energy: -1112.234 where: short stacking energy: -478.833 Base-Backbone interact. energy: -1.065 local terms energy: -482.631383 where: bonds (distance) C4'-P energy: -77.823 bonds (distance) P-C4' energy: -84.825 flat angles C4'-P-C4' energy: -95.711 flat angles P-C4'-P energy: -66.830 tors. eta vs tors. theta energy: -157.443 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1822.708857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.708857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.708857 (E_RNA) where: Base-Base interactions energy: -1067.341 where: short stacking energy: -438.908 Base-Backbone interact. energy: -0.274 local terms energy: -467.093927 where: bonds (distance) C4'-P energy: -89.023 bonds (distance) P-C4' energy: -78.451 flat angles C4'-P-C4' energy: -97.969 flat angles P-C4'-P energy: -62.005 tors. eta vs tors. theta energy: -139.646 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1734.645246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.645246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.445246 (E_RNA) where: Base-Base interactions energy: -967.630 where: short stacking energy: -399.912 Base-Backbone interact. energy: -1.109 local terms energy: -470.706895 where: bonds (distance) C4'-P energy: -85.282 bonds (distance) P-C4' energy: -77.335 flat angles C4'-P-C4' energy: -97.977 flat angles P-C4'-P energy: -72.532 tors. eta vs tors. theta energy: -137.581 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1694.002113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.002113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.602113 (E_RNA) where: Base-Base interactions energy: -948.989 where: short stacking energy: -403.609 Base-Backbone interact. energy: -0.892 local terms energy: -459.721393 where: bonds (distance) C4'-P energy: -78.167 bonds (distance) P-C4' energy: -91.094 flat angles C4'-P-C4' energy: -93.485 flat angles P-C4'-P energy: -58.121 tors. eta vs tors. theta energy: -138.854 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1700.724720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.724720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.524720 (E_RNA) where: Base-Base interactions energy: -969.316 where: short stacking energy: -405.678 Base-Backbone interact. energy: -1.374 local terms energy: -434.834762 where: bonds (distance) C4'-P energy: -74.020 bonds (distance) P-C4' energy: -67.718 flat angles C4'-P-C4' energy: -94.487 flat angles P-C4'-P energy: -59.615 tors. eta vs tors. theta energy: -138.994 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1548.267026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.267026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.267026 (E_RNA) where: Base-Base interactions energy: -855.955 where: short stacking energy: -377.127 Base-Backbone interact. energy: -1.393 local terms energy: -429.919548 where: bonds (distance) C4'-P energy: -84.740 bonds (distance) P-C4' energy: -80.759 flat angles C4'-P-C4' energy: -85.792 flat angles P-C4'-P energy: -52.585 tors. eta vs tors. theta energy: -126.043 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1431.708276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.708276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.508276 (E_RNA) where: Base-Base interactions energy: -782.202 where: short stacking energy: -313.953 Base-Backbone interact. energy: -1.593 local terms energy: -397.713016 where: bonds (distance) C4'-P energy: -56.638 bonds (distance) P-C4' energy: -85.951 flat angles C4'-P-C4' energy: -97.057 flat angles P-C4'-P energy: -53.949 tors. eta vs tors. theta energy: -104.118 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1437.077394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.077394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.277394 (E_RNA) where: Base-Base interactions energy: -809.486 where: short stacking energy: -333.136 Base-Backbone interact. energy: 1.151 local terms energy: -347.942457 where: bonds (distance) C4'-P energy: -66.253 bonds (distance) P-C4' energy: -56.430 flat angles C4'-P-C4' energy: -73.200 flat angles P-C4'-P energy: -49.322 tors. eta vs tors. theta energy: -102.738 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1217.233002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.233002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.433002 (E_RNA) where: Base-Base interactions energy: -665.846 where: short stacking energy: -247.427 Base-Backbone interact. energy: -1.156 local terms energy: -296.430786 where: bonds (distance) C4'-P energy: -71.179 bonds (distance) P-C4' energy: -71.453 flat angles C4'-P-C4' energy: -59.231 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -65.201 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1917.488545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.488545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.288545 (E_RNA) where: Base-Base interactions energy: -1089.992 where: short stacking energy: -473.451 Base-Backbone interact. energy: -1.174 local terms energy: -522.122270 where: bonds (distance) C4'-P energy: -91.033 bonds (distance) P-C4' energy: -93.771 flat angles C4'-P-C4' energy: -110.045 flat angles P-C4'-P energy: -69.327 tors. eta vs tors. theta energy: -157.946 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1886.450175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.450175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.850175 (E_RNA) where: Base-Base interactions energy: -1113.892 where: short stacking energy: -470.052 Base-Backbone interact. energy: 1.634 local terms energy: -473.592530 where: bonds (distance) C4'-P energy: -75.827 bonds (distance) P-C4' energy: -87.955 flat angles C4'-P-C4' energy: -85.448 flat angles P-C4'-P energy: -72.377 tors. eta vs tors. theta energy: -151.986 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1831.973398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.973398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.973398 (E_RNA) where: Base-Base interactions energy: -1049.196 where: short stacking energy: -432.516 Base-Backbone interact. energy: -0.998 local terms energy: -484.779840 where: bonds (distance) C4'-P energy: -79.168 bonds (distance) P-C4' energy: -86.313 flat angles C4'-P-C4' energy: -97.690 flat angles P-C4'-P energy: -72.910 tors. eta vs tors. theta energy: -148.699 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1739.250163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.250163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.050163 (E_RNA) where: Base-Base interactions energy: -1018.347 where: short stacking energy: -404.826 Base-Backbone interact. energy: -1.535 local terms energy: -424.167979 where: bonds (distance) C4'-P energy: -64.084 bonds (distance) P-C4' energy: -81.693 flat angles C4'-P-C4' energy: -95.203 flat angles P-C4'-P energy: -54.556 tors. eta vs tors. theta energy: -128.632 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1710.138412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.138412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.138412 (E_RNA) where: Base-Base interactions energy: -971.262 where: short stacking energy: -412.240 Base-Backbone interact. energy: 2.914 local terms energy: -453.790313 where: bonds (distance) C4'-P energy: -85.271 bonds (distance) P-C4' energy: -77.064 flat angles C4'-P-C4' energy: -96.232 flat angles P-C4'-P energy: -59.967 tors. eta vs tors. theta energy: -135.256 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1691.060270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.060270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.060270 (E_RNA) where: Base-Base interactions energy: -951.140 where: short stacking energy: -390.897 Base-Backbone interact. energy: -0.704 local terms energy: -442.216151 where: bonds (distance) C4'-P energy: -75.306 bonds (distance) P-C4' energy: -77.432 flat angles C4'-P-C4' energy: -98.068 flat angles P-C4'-P energy: -60.708 tors. eta vs tors. theta energy: -130.702 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1502.874895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.874895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.074895 (E_RNA) where: Base-Base interactions energy: -841.242 where: short stacking energy: -340.452 Base-Backbone interact. energy: -2.771 local terms energy: -414.061986 where: bonds (distance) C4'-P energy: -79.143 bonds (distance) P-C4' energy: -81.308 flat angles C4'-P-C4' energy: -89.908 flat angles P-C4'-P energy: -58.722 tors. eta vs tors. theta energy: -104.980 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1460.252070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.252070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.252070 (E_RNA) where: Base-Base interactions energy: -835.852 where: short stacking energy: -333.670 Base-Backbone interact. energy: -1.361 local terms energy: -362.038846 where: bonds (distance) C4'-P energy: -67.337 bonds (distance) P-C4' energy: -63.146 flat angles C4'-P-C4' energy: -84.123 flat angles P-C4'-P energy: -53.467 tors. eta vs tors. theta energy: -93.965 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1386.140119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.140119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.140119 (E_RNA) where: Base-Base interactions energy: -774.090 where: short stacking energy: -308.090 Base-Backbone interact. energy: -0.409 local terms energy: -350.641429 where: bonds (distance) C4'-P energy: -72.967 bonds (distance) P-C4' energy: -68.619 flat angles C4'-P-C4' energy: -88.373 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -92.857 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1195.036984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.036984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.836984 (E_RNA) where: Base-Base interactions energy: -638.708 where: short stacking energy: -239.446 Base-Backbone interact. energy: -1.956 local terms energy: -295.172648 where: bonds (distance) C4'-P energy: -51.262 bonds (distance) P-C4' energy: -79.926 flat angles C4'-P-C4' energy: -75.880 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -53.228 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1939.347031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.347031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.147031 (E_RNA) where: Base-Base interactions energy: -1119.474 where: short stacking energy: -473.948 Base-Backbone interact. energy: -0.202 local terms energy: -515.471164 where: bonds (distance) C4'-P energy: -95.656 bonds (distance) P-C4' energy: -99.399 flat angles C4'-P-C4' energy: -103.718 flat angles P-C4'-P energy: -58.485 tors. eta vs tors. theta energy: -158.213 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1891.212385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.212385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.812385 (E_RNA) where: Base-Base interactions energy: -1072.909 where: short stacking energy: -471.867 Base-Backbone interact. energy: -0.621 local terms energy: -506.282225 where: bonds (distance) C4'-P energy: -79.579 bonds (distance) P-C4' energy: -83.904 flat angles C4'-P-C4' energy: -110.656 flat angles P-C4'-P energy: -69.449 tors. eta vs tors. theta energy: -162.695 Dist. restrs. and SS energy: -311.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1826.906552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.906552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.706552 (E_RNA) where: Base-Base interactions energy: -1045.877 where: short stacking energy: -443.166 Base-Backbone interact. energy: 0.119 local terms energy: -476.949472 where: bonds (distance) C4'-P energy: -82.829 bonds (distance) P-C4' energy: -85.848 flat angles C4'-P-C4' energy: -91.170 flat angles P-C4'-P energy: -71.558 tors. eta vs tors. theta energy: -145.545 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1754.095100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.095100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.695100 (E_RNA) where: Base-Base interactions energy: -1009.317 where: short stacking energy: -425.105 Base-Backbone interact. energy: 0.007 local terms energy: -451.384409 where: bonds (distance) C4'-P energy: -80.433 bonds (distance) P-C4' energy: -84.735 flat angles C4'-P-C4' energy: -90.869 flat angles P-C4'-P energy: -54.133 tors. eta vs tors. theta energy: -141.214 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1684.101177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.101177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.101177 (E_RNA) where: Base-Base interactions energy: -944.445 where: short stacking energy: -410.606 Base-Backbone interact. energy: -3.580 local terms energy: -457.075694 where: bonds (distance) C4'-P energy: -78.257 bonds (distance) P-C4' energy: -79.824 flat angles C4'-P-C4' energy: -94.200 flat angles P-C4'-P energy: -59.185 tors. eta vs tors. theta energy: -145.610 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1671.044515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.044515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.444515 (E_RNA) where: Base-Base interactions energy: -959.560 where: short stacking energy: -377.459 Base-Backbone interact. energy: -1.924 local terms energy: -426.961418 where: bonds (distance) C4'-P energy: -82.844 bonds (distance) P-C4' energy: -80.933 flat angles C4'-P-C4' energy: -82.673 flat angles P-C4'-P energy: -48.098 tors. eta vs tors. theta energy: -132.415 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1533.013431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.013431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.213431 (E_RNA) where: Base-Base interactions energy: -847.979 where: short stacking energy: -342.302 Base-Backbone interact. energy: 1.666 local terms energy: -405.899945 where: bonds (distance) C4'-P energy: -76.326 bonds (distance) P-C4' energy: -72.781 flat angles C4'-P-C4' energy: -90.839 flat angles P-C4'-P energy: -50.919 tors. eta vs tors. theta energy: -115.035 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1447.267571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.267571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.867571 (E_RNA) where: Base-Base interactions energy: -800.176 where: short stacking energy: -335.477 Base-Backbone interact. energy: 0.314 local terms energy: -390.005961 where: bonds (distance) C4'-P energy: -66.179 bonds (distance) P-C4' energy: -65.539 flat angles C4'-P-C4' energy: -98.118 flat angles P-C4'-P energy: -44.364 tors. eta vs tors. theta energy: -115.806 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1357.556610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.556610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.556610 (E_RNA) where: Base-Base interactions energy: -761.441 where: short stacking energy: -298.221 Base-Backbone interact. energy: 2.654 local terms energy: -337.770197 where: bonds (distance) C4'-P energy: -62.857 bonds (distance) P-C4' energy: -66.658 flat angles C4'-P-C4' energy: -74.396 flat angles P-C4'-P energy: -43.101 tors. eta vs tors. theta energy: -90.758 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1181.764298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.764298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.164298 (E_RNA) where: Base-Base interactions energy: -622.358 where: short stacking energy: -228.746 Base-Backbone interact. energy: -1.033 local terms energy: -302.773675 where: bonds (distance) C4'-P energy: -67.000 bonds (distance) P-C4' energy: -64.774 flat angles C4'-P-C4' energy: -72.736 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -61.545 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1929.266067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.266067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.866067 (E_RNA) where: Base-Base interactions energy: -1116.432 where: short stacking energy: -486.687 Base-Backbone interact. energy: 0.214 local terms energy: -510.647925 where: bonds (distance) C4'-P energy: -94.708 bonds (distance) P-C4' energy: -90.711 flat angles C4'-P-C4' energy: -102.325 flat angles P-C4'-P energy: -68.010 tors. eta vs tors. theta energy: -154.894 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1884.218548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.218548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.218548 (E_RNA) where: Base-Base interactions energy: -1067.125 where: short stacking energy: -471.478 Base-Backbone interact. energy: -0.831 local terms energy: -501.261857 where: bonds (distance) C4'-P energy: -89.822 bonds (distance) P-C4' energy: -88.319 flat angles C4'-P-C4' energy: -100.615 flat angles P-C4'-P energy: -68.737 tors. eta vs tors. theta energy: -153.769 Dist. restrs. and SS energy: -315.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1824.796067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.796067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.196067 (E_RNA) where: Base-Base interactions energy: -1044.917 where: short stacking energy: -442.479 Base-Backbone interact. energy: -1.707 local terms energy: -477.572606 where: bonds (distance) C4'-P energy: -84.162 bonds (distance) P-C4' energy: -80.737 flat angles C4'-P-C4' energy: -102.079 flat angles P-C4'-P energy: -62.673 tors. eta vs tors. theta energy: -147.922 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1765.934702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.934702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.934702 (E_RNA) where: Base-Base interactions energy: -1051.048 where: short stacking energy: -437.154 Base-Backbone interact. energy: 0.001 local terms energy: -426.887897 where: bonds (distance) C4'-P energy: -69.536 bonds (distance) P-C4' energy: -67.027 flat angles C4'-P-C4' energy: -91.401 flat angles P-C4'-P energy: -53.331 tors. eta vs tors. theta energy: -145.593 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1682.194970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.194970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.994970 (E_RNA) where: Base-Base interactions energy: -945.548 where: short stacking energy: -404.901 Base-Backbone interact. energy: 2.851 local terms energy: -453.297634 where: bonds (distance) C4'-P energy: -90.434 bonds (distance) P-C4' energy: -71.977 flat angles C4'-P-C4' energy: -95.204 flat angles P-C4'-P energy: -59.854 tors. eta vs tors. theta energy: -135.829 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1649.055663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.055663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.455663 (E_RNA) where: Base-Base interactions energy: -937.538 where: short stacking energy: -376.491 Base-Backbone interact. energy: -1.594 local terms energy: -418.324336 where: bonds (distance) C4'-P energy: -81.228 bonds (distance) P-C4' energy: -70.707 flat angles C4'-P-C4' energy: -81.258 flat angles P-C4'-P energy: -57.106 tors. eta vs tors. theta energy: -128.025 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1506.842327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.842327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.442327 (E_RNA) where: Base-Base interactions energy: -803.006 where: short stacking energy: -323.478 Base-Backbone interact. energy: -2.640 local terms energy: -416.796225 where: bonds (distance) C4'-P energy: -64.372 bonds (distance) P-C4' energy: -86.392 flat angles C4'-P-C4' energy: -91.604 flat angles P-C4'-P energy: -62.381 tors. eta vs tors. theta energy: -112.048 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1468.966530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.966530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.166530 (E_RNA) where: Base-Base interactions energy: -838.617 where: short stacking energy: -338.283 Base-Backbone interact. energy: -0.345 local terms energy: -385.204396 where: bonds (distance) C4'-P energy: -74.854 bonds (distance) P-C4' energy: -62.094 flat angles C4'-P-C4' energy: -80.726 flat angles P-C4'-P energy: -55.414 tors. eta vs tors. theta energy: -112.116 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1369.297490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.297490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.497490 (E_RNA) where: Base-Base interactions energy: -740.556 where: short stacking energy: -305.065 Base-Backbone interact. energy: 2.504 local terms energy: -377.445303 where: bonds (distance) C4'-P energy: -75.360 bonds (distance) P-C4' energy: -77.514 flat angles C4'-P-C4' energy: -80.654 flat angles P-C4'-P energy: -43.688 tors. eta vs tors. theta energy: -100.230 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1156.173076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.173076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.573076 (E_RNA) where: Base-Base interactions energy: -596.447 where: short stacking energy: -215.692 Base-Backbone interact. energy: 1.488 local terms energy: -305.613576 where: bonds (distance) C4'-P energy: -67.269 bonds (distance) P-C4' energy: -85.739 flat angles C4'-P-C4' energy: -69.188 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1913.803122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.803122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.203122 (E_RNA) where: Base-Base interactions energy: -1106.018 where: short stacking energy: -479.173 Base-Backbone interact. energy: -1.036 local terms energy: -506.148964 where: bonds (distance) C4'-P energy: -94.505 bonds (distance) P-C4' energy: -81.464 flat angles C4'-P-C4' energy: -105.612 flat angles P-C4'-P energy: -71.585 tors. eta vs tors. theta energy: -152.983 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1903.495564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.495564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.495564 (E_RNA) where: Base-Base interactions energy: -1092.758 where: short stacking energy: -474.032 Base-Backbone interact. energy: 2.356 local terms energy: -507.092767 where: bonds (distance) C4'-P energy: -84.209 bonds (distance) P-C4' energy: -86.108 flat angles C4'-P-C4' energy: -103.340 flat angles P-C4'-P energy: -69.748 tors. eta vs tors. theta energy: -163.687 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1833.058602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.058602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.458602 (E_RNA) where: Base-Base interactions energy: -1063.938 where: short stacking energy: -453.718 Base-Backbone interact. energy: -1.243 local terms energy: -476.277010 where: bonds (distance) C4'-P energy: -90.105 bonds (distance) P-C4' energy: -82.643 flat angles C4'-P-C4' energy: -92.287 flat angles P-C4'-P energy: -66.163 tors. eta vs tors. theta energy: -145.079 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1761.541894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.541894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.741894 (E_RNA) where: Base-Base interactions energy: -1018.123 where: short stacking energy: -431.719 Base-Backbone interact. energy: 0.571 local terms energy: -454.189954 where: bonds (distance) C4'-P energy: -69.006 bonds (distance) P-C4' energy: -85.186 flat angles C4'-P-C4' energy: -90.227 flat angles P-C4'-P energy: -62.878 tors. eta vs tors. theta energy: -146.893 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1676.515554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.515554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.515554 (E_RNA) where: Base-Base interactions energy: -943.072 where: short stacking energy: -422.356 Base-Backbone interact. energy: -3.372 local terms energy: -451.070915 where: bonds (distance) C4'-P energy: -74.089 bonds (distance) P-C4' energy: -81.474 flat angles C4'-P-C4' energy: -95.861 flat angles P-C4'-P energy: -61.387 tors. eta vs tors. theta energy: -138.261 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1669.653992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.653992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.453992 (E_RNA) where: Base-Base interactions energy: -967.001 where: short stacking energy: -370.225 Base-Backbone interact. energy: 5.650 local terms energy: -422.102741 where: bonds (distance) C4'-P energy: -70.680 bonds (distance) P-C4' energy: -76.078 flat angles C4'-P-C4' energy: -90.836 flat angles P-C4'-P energy: -55.215 tors. eta vs tors. theta energy: -129.294 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1489.561524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.561524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.561524 (E_RNA) where: Base-Base interactions energy: -836.981 where: short stacking energy: -317.596 Base-Backbone interact. energy: -1.584 local terms energy: -380.995608 where: bonds (distance) C4'-P energy: -87.276 bonds (distance) P-C4' energy: -70.277 flat angles C4'-P-C4' energy: -81.332 flat angles P-C4'-P energy: -49.740 tors. eta vs tors. theta energy: -92.370 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1460.935739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.935739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.935739 (E_RNA) where: Base-Base interactions energy: -828.597 where: short stacking energy: -361.053 Base-Backbone interact. energy: 5.673 local terms energy: -386.012258 where: bonds (distance) C4'-P energy: -63.749 bonds (distance) P-C4' energy: -75.912 flat angles C4'-P-C4' energy: -87.004 flat angles P-C4'-P energy: -53.877 tors. eta vs tors. theta energy: -105.471 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1325.342394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.342394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.142394 (E_RNA) where: Base-Base interactions energy: -709.022 where: short stacking energy: -294.735 Base-Backbone interact. energy: -1.488 local terms energy: -364.632486 where: bonds (distance) C4'-P energy: -73.428 bonds (distance) P-C4' energy: -93.102 flat angles C4'-P-C4' energy: -76.364 flat angles P-C4'-P energy: -41.310 tors. eta vs tors. theta energy: -80.428 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1202.358243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.358243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.558243 (E_RNA) where: Base-Base interactions energy: -682.637 where: short stacking energy: -249.310 Base-Backbone interact. energy: -3.754 local terms energy: -289.167230 where: bonds (distance) C4'-P energy: -63.365 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -80.577 flat angles P-C4'-P energy: -38.610 tors. eta vs tors. theta energy: -64.045 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1916.380035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.380035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.580035 (E_RNA) where: Base-Base interactions energy: -1086.016 where: short stacking energy: -465.044 Base-Backbone interact. energy: -2.586 local terms energy: -528.978129 where: bonds (distance) C4'-P energy: -86.155 bonds (distance) P-C4' energy: -95.455 flat angles C4'-P-C4' energy: -111.624 flat angles P-C4'-P energy: -77.445 tors. eta vs tors. theta energy: -158.299 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1909.923101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.923101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.323101 (E_RNA) where: Base-Base interactions energy: -1081.513 where: short stacking energy: -459.541 Base-Backbone interact. energy: 0.292 local terms energy: -510.101912 where: bonds (distance) C4'-P energy: -86.215 bonds (distance) P-C4' energy: -91.444 flat angles C4'-P-C4' energy: -98.475 flat angles P-C4'-P energy: -69.295 tors. eta vs tors. theta energy: -164.673 Dist. restrs. and SS energy: -318.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1855.631074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.631074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.231074 (E_RNA) where: Base-Base interactions energy: -1063.691 where: short stacking energy: -445.853 Base-Backbone interact. energy: 0.430 local terms energy: -489.970624 where: bonds (distance) C4'-P energy: -87.455 bonds (distance) P-C4' energy: -88.095 flat angles C4'-P-C4' energy: -108.053 flat angles P-C4'-P energy: -65.258 tors. eta vs tors. theta energy: -141.110 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1764.982589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.982589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.182589 (E_RNA) where: Base-Base interactions energy: -998.145 where: short stacking energy: -421.396 Base-Backbone interact. energy: 0.197 local terms energy: -486.234377 where: bonds (distance) C4'-P energy: -78.854 bonds (distance) P-C4' energy: -94.583 flat angles C4'-P-C4' energy: -102.030 flat angles P-C4'-P energy: -70.540 tors. eta vs tors. theta energy: -140.228 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1714.256228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.256228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.056228 (E_RNA) where: Base-Base interactions energy: -972.317 where: short stacking energy: -400.943 Base-Backbone interact. energy: 1.189 local terms energy: -429.928301 where: bonds (distance) C4'-P energy: -64.269 bonds (distance) P-C4' energy: -75.450 flat angles C4'-P-C4' energy: -90.189 flat angles P-C4'-P energy: -68.317 tors. eta vs tors. theta energy: -131.702 Dist. restrs. and SS energy: -313.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1651.201972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.201972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.401972 (E_RNA) where: Base-Base interactions energy: -938.223 where: short stacking energy: -386.963 Base-Backbone interact. energy: 0.647 local terms energy: -432.825913 where: bonds (distance) C4'-P energy: -71.059 bonds (distance) P-C4' energy: -75.725 flat angles C4'-P-C4' energy: -89.296 flat angles P-C4'-P energy: -65.421 tors. eta vs tors. theta energy: -131.326 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1480.987565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.987565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.387565 (E_RNA) where: Base-Base interactions energy: -822.260 where: short stacking energy: -342.878 Base-Backbone interact. energy: 3.941 local terms energy: -380.068070 where: bonds (distance) C4'-P energy: -68.580 bonds (distance) P-C4' energy: -80.249 flat angles C4'-P-C4' energy: -79.263 flat angles P-C4'-P energy: -51.909 tors. eta vs tors. theta energy: -100.067 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1447.802008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.802008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.802008 (E_RNA) where: Base-Base interactions energy: -794.953 where: short stacking energy: -327.504 Base-Backbone interact. energy: -1.712 local terms energy: -399.137424 where: bonds (distance) C4'-P energy: -72.303 bonds (distance) P-C4' energy: -78.392 flat angles C4'-P-C4' energy: -95.086 flat angles P-C4'-P energy: -50.263 tors. eta vs tors. theta energy: -103.094 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1271.583575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.583575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.783575 (E_RNA) where: Base-Base interactions energy: -711.676 where: short stacking energy: -300.507 Base-Backbone interact. energy: 1.993 local terms energy: -353.101436 where: bonds (distance) C4'-P energy: -73.276 bonds (distance) P-C4' energy: -66.862 flat angles C4'-P-C4' energy: -77.998 flat angles P-C4'-P energy: -52.665 tors. eta vs tors. theta energy: -82.300 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1170.828326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.828326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.028326 (E_RNA) where: Base-Base interactions energy: -640.410 where: short stacking energy: -227.035 Base-Backbone interact. energy: -1.606 local terms energy: -284.012066 where: bonds (distance) C4'-P energy: -77.219 bonds (distance) P-C4' energy: -74.523 flat angles C4'-P-C4' energy: -57.081 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -55.353 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1922.874531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.874531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.874531 (E_RNA) where: Base-Base interactions energy: -1101.842 where: short stacking energy: -470.655 Base-Backbone interact. energy: -0.788 local terms energy: -523.244419 where: bonds (distance) C4'-P energy: -96.306 bonds (distance) P-C4' energy: -99.910 flat angles C4'-P-C4' energy: -102.746 flat angles P-C4'-P energy: -68.646 tors. eta vs tors. theta energy: -155.636 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1890.257071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.257071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.657071 (E_RNA) where: Base-Base interactions energy: -1084.875 where: short stacking energy: -464.068 Base-Backbone interact. energy: -1.468 local terms energy: -503.313327 where: bonds (distance) C4'-P energy: -89.470 bonds (distance) P-C4' energy: -83.438 flat angles C4'-P-C4' energy: -108.291 flat angles P-C4'-P energy: -69.294 tors. eta vs tors. theta energy: -152.821 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1846.563978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.563978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.163978 (E_RNA) where: Base-Base interactions energy: -1066.164 where: short stacking energy: -434.293 Base-Backbone interact. energy: 3.579 local terms energy: -490.579218 where: bonds (distance) C4'-P energy: -89.572 bonds (distance) P-C4' energy: -84.608 flat angles C4'-P-C4' energy: -93.045 flat angles P-C4'-P energy: -70.283 tors. eta vs tors. theta energy: -153.071 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1796.800833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.800833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.200833 (E_RNA) where: Base-Base interactions energy: -1034.975 where: short stacking energy: -424.982 Base-Backbone interact. energy: -1.567 local terms energy: -477.658629 where: bonds (distance) C4'-P energy: -91.784 bonds (distance) P-C4' energy: -84.061 flat angles C4'-P-C4' energy: -95.092 flat angles P-C4'-P energy: -75.213 tors. eta vs tors. theta energy: -131.508 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1697.523119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.523119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.323119 (E_RNA) where: Base-Base interactions energy: -955.617 where: short stacking energy: -419.446 Base-Backbone interact. energy: -0.410 local terms energy: -446.295929 where: bonds (distance) C4'-P energy: -85.123 bonds (distance) P-C4' energy: -84.051 flat angles C4'-P-C4' energy: -89.754 flat angles P-C4'-P energy: -52.149 tors. eta vs tors. theta energy: -135.219 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1641.179314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.179314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.979314 (E_RNA) where: Base-Base interactions energy: -930.945 where: short stacking energy: -372.535 Base-Backbone interact. energy: 2.600 local terms energy: -435.634364 where: bonds (distance) C4'-P energy: -78.559 bonds (distance) P-C4' energy: -77.193 flat angles C4'-P-C4' energy: -93.597 flat angles P-C4'-P energy: -61.254 tors. eta vs tors. theta energy: -125.031 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1514.638809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.638809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.238809 (E_RNA) where: Base-Base interactions energy: -850.022 where: short stacking energy: -365.125 Base-Backbone interact. energy: -1.934 local terms energy: -423.283163 where: bonds (distance) C4'-P energy: -82.199 bonds (distance) P-C4' energy: -78.075 flat angles C4'-P-C4' energy: -93.771 flat angles P-C4'-P energy: -50.733 tors. eta vs tors. theta energy: -118.505 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1413.178102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.178102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.178102 (E_RNA) where: Base-Base interactions energy: -803.089 where: short stacking energy: -309.573 Base-Backbone interact. energy: -3.833 local terms energy: -336.255526 where: bonds (distance) C4'-P energy: -75.245 bonds (distance) P-C4' energy: -56.555 flat angles C4'-P-C4' energy: -69.596 flat angles P-C4'-P energy: -50.868 tors. eta vs tors. theta energy: -83.991 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1328.254544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.254544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.654544 (E_RNA) where: Base-Base interactions energy: -752.997 where: short stacking energy: -287.623 Base-Backbone interact. energy: -1.972 local terms energy: -353.685543 where: bonds (distance) C4'-P energy: -77.283 bonds (distance) P-C4' energy: -68.484 flat angles C4'-P-C4' energy: -87.155 flat angles P-C4'-P energy: -37.656 tors. eta vs tors. theta energy: -83.107 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1171.101717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.101717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.101717 (E_RNA) where: Base-Base interactions energy: -623.967 where: short stacking energy: -229.784 Base-Backbone interact. energy: -1.365 local terms energy: -311.769359 where: bonds (distance) C4'-P energy: -80.968 bonds (distance) P-C4' energy: -60.285 flat angles C4'-P-C4' energy: -80.496 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -56.570 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1933.817659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.817659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.617659 (E_RNA) where: Base-Base interactions energy: -1086.365 where: short stacking energy: -465.841 Base-Backbone interact. energy: 0.075 local terms energy: -534.327745 where: bonds (distance) C4'-P energy: -92.542 bonds (distance) P-C4' energy: -95.785 flat angles C4'-P-C4' energy: -107.776 flat angles P-C4'-P energy: -70.209 tors. eta vs tors. theta energy: -168.016 Dist. restrs. and SS energy: -313.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1878.355540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.355540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.555540 (E_RNA) where: Base-Base interactions energy: -1086.631 where: short stacking energy: -470.349 Base-Backbone interact. energy: -1.581 local terms energy: -491.343914 where: bonds (distance) C4'-P energy: -80.368 bonds (distance) P-C4' energy: -84.931 flat angles C4'-P-C4' energy: -104.878 flat angles P-C4'-P energy: -71.804 tors. eta vs tors. theta energy: -149.362 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1832.820204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.820204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.220204 (E_RNA) where: Base-Base interactions energy: -1054.733 where: short stacking energy: -438.348 Base-Backbone interact. energy: -0.333 local terms energy: -486.154330 where: bonds (distance) C4'-P energy: -77.279 bonds (distance) P-C4' energy: -72.925 flat angles C4'-P-C4' energy: -108.979 flat angles P-C4'-P energy: -78.210 tors. eta vs tors. theta energy: -148.762 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1761.740725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.740725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.740725 (E_RNA) where: Base-Base interactions energy: -1003.838 where: short stacking energy: -400.010 Base-Backbone interact. energy: -1.187 local terms energy: -468.716147 where: bonds (distance) C4'-P energy: -74.513 bonds (distance) P-C4' energy: -88.717 flat angles C4'-P-C4' energy: -107.815 flat angles P-C4'-P energy: -65.220 tors. eta vs tors. theta energy: -132.452 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1740.732321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.732321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.532321 (E_RNA) where: Base-Base interactions energy: -990.769 where: short stacking energy: -414.532 Base-Backbone interact. energy: -1.425 local terms energy: -453.337873 where: bonds (distance) C4'-P energy: -71.105 bonds (distance) P-C4' energy: -77.746 flat angles C4'-P-C4' energy: -93.409 flat angles P-C4'-P energy: -69.486 tors. eta vs tors. theta energy: -141.592 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1640.842016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.842016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.042016 (E_RNA) where: Base-Base interactions energy: -917.086 where: short stacking energy: -369.253 Base-Backbone interact. energy: -0.583 local terms energy: -433.372724 where: bonds (distance) C4'-P energy: -66.355 bonds (distance) P-C4' energy: -91.960 flat angles C4'-P-C4' energy: -95.700 flat angles P-C4'-P energy: -54.400 tors. eta vs tors. theta energy: -124.958 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1506.163198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.163198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.963198 (E_RNA) where: Base-Base interactions energy: -828.212 where: short stacking energy: -355.506 Base-Backbone interact. energy: -0.425 local terms energy: -418.326687 where: bonds (distance) C4'-P energy: -73.633 bonds (distance) P-C4' energy: -72.228 flat angles C4'-P-C4' energy: -98.783 flat angles P-C4'-P energy: -65.641 tors. eta vs tors. theta energy: -108.042 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1378.665685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.665685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.265685 (E_RNA) where: Base-Base interactions energy: -775.411 where: short stacking energy: -299.974 Base-Backbone interact. energy: -1.119 local terms energy: -353.735578 where: bonds (distance) C4'-P energy: -70.868 bonds (distance) P-C4' energy: -60.217 flat angles C4'-P-C4' energy: -90.211 flat angles P-C4'-P energy: -44.094 tors. eta vs tors. theta energy: -88.345 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1392.900015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.900015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.900015 (E_RNA) where: Base-Base interactions energy: -736.278 where: short stacking energy: -273.860 Base-Backbone interact. energy: -2.391 local terms energy: -357.231094 where: bonds (distance) C4'-P energy: -79.886 bonds (distance) P-C4' energy: -67.454 flat angles C4'-P-C4' energy: -80.408 flat angles P-C4'-P energy: -36.682 tors. eta vs tors. theta energy: -92.801 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1191.545002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.545002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.945002 (E_RNA) where: Base-Base interactions energy: -645.322 where: short stacking energy: -245.408 Base-Backbone interact. energy: -1.202 local terms energy: -307.421104 where: bonds (distance) C4'-P energy: -65.342 bonds (distance) P-C4' energy: -54.137 flat angles C4'-P-C4' energy: -85.171 flat angles P-C4'-P energy: -44.317 tors. eta vs tors. theta energy: -58.454 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1932.739302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.739302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.339302 (E_RNA) where: Base-Base interactions energy: -1101.046 where: short stacking energy: -495.302 Base-Backbone interact. energy: 0.599 local terms energy: -511.892443 where: bonds (distance) C4'-P energy: -94.347 bonds (distance) P-C4' energy: -72.620 flat angles C4'-P-C4' energy: -112.692 flat angles P-C4'-P energy: -76.724 tors. eta vs tors. theta energy: -155.508 Dist. restrs. and SS energy: -320.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1883.028665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.028665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.628665 (E_RNA) where: Base-Base interactions energy: -1066.894 where: short stacking energy: -469.602 Base-Backbone interact. energy: -0.383 local terms energy: -513.351820 where: bonds (distance) C4'-P energy: -85.850 bonds (distance) P-C4' energy: -95.092 flat angles C4'-P-C4' energy: -109.310 flat angles P-C4'-P energy: -73.089 tors. eta vs tors. theta energy: -150.011 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1816.811029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.811029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.611029 (E_RNA) where: Base-Base interactions energy: -1065.312 where: short stacking energy: -446.828 Base-Backbone interact. energy: -0.560 local terms energy: -464.739720 where: bonds (distance) C4'-P energy: -75.152 bonds (distance) P-C4' energy: -86.191 flat angles C4'-P-C4' energy: -97.335 flat angles P-C4'-P energy: -64.857 tors. eta vs tors. theta energy: -141.205 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1780.652751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.652751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.652751 (E_RNA) where: Base-Base interactions energy: -1006.185 where: short stacking energy: -413.268 Base-Backbone interact. energy: -1.866 local terms energy: -484.602246 where: bonds (distance) C4'-P energy: -74.429 bonds (distance) P-C4' energy: -96.951 flat angles C4'-P-C4' energy: -104.388 flat angles P-C4'-P energy: -67.649 tors. eta vs tors. theta energy: -141.186 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1679.235025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.235025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.435025 (E_RNA) where: Base-Base interactions energy: -957.701 where: short stacking energy: -405.262 Base-Backbone interact. energy: -1.221 local terms energy: -430.513191 where: bonds (distance) C4'-P energy: -83.479 bonds (distance) P-C4' energy: -75.465 flat angles C4'-P-C4' energy: -90.196 flat angles P-C4'-P energy: -54.769 tors. eta vs tors. theta energy: -126.605 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1648.706901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.706901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.906901 (E_RNA) where: Base-Base interactions energy: -927.634 where: short stacking energy: -405.277 Base-Backbone interact. energy: 0.588 local terms energy: -440.861097 where: bonds (distance) C4'-P energy: -84.751 bonds (distance) P-C4' energy: -71.238 flat angles C4'-P-C4' energy: -91.997 flat angles P-C4'-P energy: -56.205 tors. eta vs tors. theta energy: -136.671 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1503.106441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.106441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.306441 (E_RNA) where: Base-Base interactions energy: -847.366 where: short stacking energy: -353.502 Base-Backbone interact. energy: 0.372 local terms energy: -402.312857 where: bonds (distance) C4'-P energy: -72.642 bonds (distance) P-C4' energy: -83.521 flat angles C4'-P-C4' energy: -88.013 flat angles P-C4'-P energy: -43.445 tors. eta vs tors. theta energy: -114.691 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1402.151792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.151792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.751792 (E_RNA) where: Base-Base interactions energy: -777.196 where: short stacking energy: -306.930 Base-Backbone interact. energy: 0.712 local terms energy: -368.267740 where: bonds (distance) C4'-P energy: -63.749 bonds (distance) P-C4' energy: -82.894 flat angles C4'-P-C4' energy: -80.313 flat angles P-C4'-P energy: -48.853 tors. eta vs tors. theta energy: -92.458 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1392.588699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.588699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.788699 (E_RNA) where: Base-Base interactions energy: -765.739 where: short stacking energy: -302.627 Base-Backbone interact. energy: 2.857 local terms energy: -348.906265 where: bonds (distance) C4'-P energy: -71.063 bonds (distance) P-C4' energy: -58.984 flat angles C4'-P-C4' energy: -96.166 flat angles P-C4'-P energy: -35.381 tors. eta vs tors. theta energy: -87.311 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1186.296358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.296358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.896358 (E_RNA) where: Base-Base interactions energy: -624.031 where: short stacking energy: -257.327 Base-Backbone interact. energy: -0.122 local terms energy: -331.743735 where: bonds (distance) C4'-P energy: -63.092 bonds (distance) P-C4' energy: -67.310 flat angles C4'-P-C4' energy: -89.083 flat angles P-C4'-P energy: -42.820 tors. eta vs tors. theta energy: -69.438 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1914.697380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.697380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.897380 (E_RNA) where: Base-Base interactions energy: -1093.195 where: short stacking energy: -489.022 Base-Backbone interact. energy: -0.645 local terms energy: -504.056483 where: bonds (distance) C4'-P energy: -85.278 bonds (distance) P-C4' energy: -82.207 flat angles C4'-P-C4' energy: -105.777 flat angles P-C4'-P energy: -74.081 tors. eta vs tors. theta energy: -156.713 Dist. restrs. and SS energy: -316.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1894.363647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.363647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.363647 (E_RNA) where: Base-Base interactions energy: -1093.505 where: short stacking energy: -472.844 Base-Backbone interact. energy: -1.218 local terms energy: -511.641447 where: bonds (distance) C4'-P energy: -82.375 bonds (distance) P-C4' energy: -90.203 flat angles C4'-P-C4' energy: -100.631 flat angles P-C4'-P energy: -78.343 tors. eta vs tors. theta energy: -160.089 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1804.657303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.657303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.857303 (E_RNA) where: Base-Base interactions energy: -1050.345 where: short stacking energy: -440.853 Base-Backbone interact. energy: -0.890 local terms energy: -463.622072 where: bonds (distance) C4'-P energy: -84.211 bonds (distance) P-C4' energy: -87.690 flat angles C4'-P-C4' energy: -96.900 flat angles P-C4'-P energy: -52.447 tors. eta vs tors. theta energy: -142.375 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1774.647735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.647735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.447735 (E_RNA) where: Base-Base interactions energy: -1030.210 where: short stacking energy: -413.449 Base-Backbone interact. energy: -1.915 local terms energy: -438.323199 where: bonds (distance) C4'-P energy: -69.885 bonds (distance) P-C4' energy: -88.805 flat angles C4'-P-C4' energy: -95.912 flat angles P-C4'-P energy: -49.339 tors. eta vs tors. theta energy: -134.383 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1697.636247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.636247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.236247 (E_RNA) where: Base-Base interactions energy: -990.379 where: short stacking energy: -400.630 Base-Backbone interact. energy: -0.603 local terms energy: -422.254886 where: bonds (distance) C4'-P energy: -74.199 bonds (distance) P-C4' energy: -70.728 flat angles C4'-P-C4' energy: -82.006 flat angles P-C4'-P energy: -61.889 tors. eta vs tors. theta energy: -133.433 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1655.449435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.449435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.049435 (E_RNA) where: Base-Base interactions energy: -930.705 where: short stacking energy: -400.842 Base-Backbone interact. energy: 1.689 local terms energy: -442.033357 where: bonds (distance) C4'-P energy: -81.754 bonds (distance) P-C4' energy: -75.632 flat angles C4'-P-C4' energy: -96.108 flat angles P-C4'-P energy: -64.050 tors. eta vs tors. theta energy: -124.490 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1499.787266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.787266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.787266 (E_RNA) where: Base-Base interactions energy: -841.480 where: short stacking energy: -365.213 Base-Backbone interact. energy: 2.771 local terms energy: -391.078293 where: bonds (distance) C4'-P energy: -63.723 bonds (distance) P-C4' energy: -71.067 flat angles C4'-P-C4' energy: -75.547 flat angles P-C4'-P energy: -63.551 tors. eta vs tors. theta energy: -117.190 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1401.239213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.239213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.439213 (E_RNA) where: Base-Base interactions energy: -739.261 where: short stacking energy: -308.825 Base-Backbone interact. energy: -1.403 local terms energy: -388.775156 where: bonds (distance) C4'-P energy: -68.622 bonds (distance) P-C4' energy: -84.242 flat angles C4'-P-C4' energy: -91.468 flat angles P-C4'-P energy: -57.794 tors. eta vs tors. theta energy: -86.650 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1369.457575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.457575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.457575 (E_RNA) where: Base-Base interactions energy: -767.559 where: short stacking energy: -298.803 Base-Backbone interact. energy: -1.087 local terms energy: -357.811904 where: bonds (distance) C4'-P energy: -57.784 bonds (distance) P-C4' energy: -77.140 flat angles C4'-P-C4' energy: -70.904 flat angles P-C4'-P energy: -57.221 tors. eta vs tors. theta energy: -94.762 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1229.459650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.459650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.859650 (E_RNA) where: Base-Base interactions energy: -645.762 where: short stacking energy: -242.420 Base-Backbone interact. energy: -3.829 local terms energy: -324.268300 where: bonds (distance) C4'-P energy: -70.982 bonds (distance) P-C4' energy: -74.810 flat angles C4'-P-C4' energy: -66.336 flat angles P-C4'-P energy: -41.491 tors. eta vs tors. theta energy: -70.649 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1935.583035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.583035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.383035 (E_RNA) where: Base-Base interactions energy: -1101.623 where: short stacking energy: -470.519 Base-Backbone interact. energy: -0.046 local terms energy: -529.714158 where: bonds (distance) C4'-P energy: -89.882 bonds (distance) P-C4' energy: -102.909 flat angles C4'-P-C4' energy: -98.848 flat angles P-C4'-P energy: -80.216 tors. eta vs tors. theta energy: -157.860 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1903.009993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.009993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.809993 (E_RNA) where: Base-Base interactions energy: -1085.033 where: short stacking energy: -479.259 Base-Backbone interact. energy: -0.564 local terms energy: -513.213089 where: bonds (distance) C4'-P energy: -74.975 bonds (distance) P-C4' energy: -103.949 flat angles C4'-P-C4' energy: -103.654 flat angles P-C4'-P energy: -65.790 tors. eta vs tors. theta energy: -164.845 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1823.345658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.345658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.545658 (E_RNA) where: Base-Base interactions energy: -1044.096 where: short stacking energy: -442.823 Base-Backbone interact. energy: 2.639 local terms energy: -492.088853 where: bonds (distance) C4'-P energy: -76.519 bonds (distance) P-C4' energy: -94.047 flat angles C4'-P-C4' energy: -104.982 flat angles P-C4'-P energy: -65.112 tors. eta vs tors. theta energy: -151.429 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1769.323685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.323685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.123685 (E_RNA) where: Base-Base interactions energy: -1002.639 where: short stacking energy: -420.399 Base-Backbone interact. energy: -0.342 local terms energy: -480.142555 where: bonds (distance) C4'-P energy: -87.088 bonds (distance) P-C4' energy: -94.460 flat angles C4'-P-C4' energy: -87.227 flat angles P-C4'-P energy: -68.381 tors. eta vs tors. theta energy: -142.988 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1714.523016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.523016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.523016 (E_RNA) where: Base-Base interactions energy: -987.762 where: short stacking energy: -416.463 Base-Backbone interact. energy: -1.698 local terms energy: -446.062849 where: bonds (distance) C4'-P energy: -72.040 bonds (distance) P-C4' energy: -77.658 flat angles C4'-P-C4' energy: -94.262 flat angles P-C4'-P energy: -63.961 tors. eta vs tors. theta energy: -138.142 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1663.665999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.665999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.865999 (E_RNA) where: Base-Base interactions energy: -936.754 where: short stacking energy: -414.849 Base-Backbone interact. energy: -0.360 local terms energy: -445.752057 where: bonds (distance) C4'-P energy: -84.952 bonds (distance) P-C4' energy: -80.698 flat angles C4'-P-C4' energy: -85.884 flat angles P-C4'-P energy: -62.692 tors. eta vs tors. theta energy: -131.525 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1488.556749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.556749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.156749 (E_RNA) where: Base-Base interactions energy: -810.529 where: short stacking energy: -313.494 Base-Backbone interact. energy: -2.118 local terms energy: -400.508980 where: bonds (distance) C4'-P energy: -76.288 bonds (distance) P-C4' energy: -74.627 flat angles C4'-P-C4' energy: -95.309 flat angles P-C4'-P energy: -56.124 tors. eta vs tors. theta energy: -98.162 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1464.174017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.174017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.774017 (E_RNA) where: Base-Base interactions energy: -826.280 where: short stacking energy: -336.637 Base-Backbone interact. energy: 1.246 local terms energy: -390.740100 where: bonds (distance) C4'-P energy: -65.109 bonds (distance) P-C4' energy: -83.699 flat angles C4'-P-C4' energy: -86.133 flat angles P-C4'-P energy: -44.501 tors. eta vs tors. theta energy: -111.299 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1418.571292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.571292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.571292 (E_RNA) where: Base-Base interactions energy: -789.457 where: short stacking energy: -296.603 Base-Backbone interact. energy: 0.165 local terms energy: -359.279000 where: bonds (distance) C4'-P energy: -75.777 bonds (distance) P-C4' energy: -70.088 flat angles C4'-P-C4' energy: -85.365 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -90.964 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1174.350969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.350969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.150969 (E_RNA) where: Base-Base interactions energy: -639.891 where: short stacking energy: -219.368 Base-Backbone interact. energy: 0.549 local terms energy: -293.808724 where: bonds (distance) C4'-P energy: -68.096 bonds (distance) P-C4' energy: -59.529 flat angles C4'-P-C4' energy: -67.979 flat angles P-C4'-P energy: -48.629 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1920.681697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.681697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.481697 (E_RNA) where: Base-Base interactions energy: -1109.451 where: short stacking energy: -469.828 Base-Backbone interact. energy: -0.846 local terms energy: -515.185470 where: bonds (distance) C4'-P energy: -84.864 bonds (distance) P-C4' energy: -92.551 flat angles C4'-P-C4' energy: -108.863 flat angles P-C4'-P energy: -72.909 tors. eta vs tors. theta energy: -155.999 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1889.844704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.844704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.244704 (E_RNA) where: Base-Base interactions energy: -1074.893 where: short stacking energy: -454.144 Base-Backbone interact. energy: -0.469 local terms energy: -504.882354 where: bonds (distance) C4'-P energy: -84.081 bonds (distance) P-C4' energy: -91.055 flat angles C4'-P-C4' energy: -98.879 flat angles P-C4'-P energy: -69.197 tors. eta vs tors. theta energy: -161.671 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1849.115673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.115673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.515673 (E_RNA) where: Base-Base interactions energy: -1058.092 where: short stacking energy: -448.820 Base-Backbone interact. energy: -1.930 local terms energy: -497.493577 where: bonds (distance) C4'-P energy: -92.864 bonds (distance) P-C4' energy: -88.421 flat angles C4'-P-C4' energy: -103.281 flat angles P-C4'-P energy: -68.517 tors. eta vs tors. theta energy: -144.410 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1790.386539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.386539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.586539 (E_RNA) where: Base-Base interactions energy: -1047.688 where: short stacking energy: -420.679 Base-Backbone interact. energy: 0.456 local terms energy: -453.354657 where: bonds (distance) C4'-P energy: -85.274 bonds (distance) P-C4' energy: -78.843 flat angles C4'-P-C4' energy: -86.560 flat angles P-C4'-P energy: -65.773 tors. eta vs tors. theta energy: -136.904 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1755.310507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.310507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.310507 (E_RNA) where: Base-Base interactions energy: -1006.522 where: short stacking energy: -408.187 Base-Backbone interact. energy: -2.227 local terms energy: -449.560789 where: bonds (distance) C4'-P energy: -85.939 bonds (distance) P-C4' energy: -82.103 flat angles C4'-P-C4' energy: -86.677 flat angles P-C4'-P energy: -51.760 tors. eta vs tors. theta energy: -143.082 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1691.355669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.355669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.755669 (E_RNA) where: Base-Base interactions energy: -949.785 where: short stacking energy: -402.516 Base-Backbone interact. energy: -0.536 local terms energy: -440.434135 where: bonds (distance) C4'-P energy: -72.413 bonds (distance) P-C4' energy: -85.411 flat angles C4'-P-C4' energy: -94.193 flat angles P-C4'-P energy: -58.664 tors. eta vs tors. theta energy: -129.752 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1491.586466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.586466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.386466 (E_RNA) where: Base-Base interactions energy: -834.227 where: short stacking energy: -347.162 Base-Backbone interact. energy: -2.321 local terms energy: -386.837987 where: bonds (distance) C4'-P energy: -73.737 bonds (distance) P-C4' energy: -77.911 flat angles C4'-P-C4' energy: -78.275 flat angles P-C4'-P energy: -43.781 tors. eta vs tors. theta energy: -113.133 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1452.111780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.111780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.311780 (E_RNA) where: Base-Base interactions energy: -803.517 where: short stacking energy: -344.997 Base-Backbone interact. energy: -0.408 local terms energy: -385.386486 where: bonds (distance) C4'-P energy: -66.741 bonds (distance) P-C4' energy: -76.062 flat angles C4'-P-C4' energy: -77.290 flat angles P-C4'-P energy: -58.511 tors. eta vs tors. theta energy: -106.783 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1387.591953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.591953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.391953 (E_RNA) where: Base-Base interactions energy: -795.977 where: short stacking energy: -287.264 Base-Backbone interact. energy: 5.116 local terms energy: -355.531622 where: bonds (distance) C4'-P energy: -66.914 bonds (distance) P-C4' energy: -70.397 flat angles C4'-P-C4' energy: -78.229 flat angles P-C4'-P energy: -46.678 tors. eta vs tors. theta energy: -93.314 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1277.558773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.558773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.558773 (E_RNA) where: Base-Base interactions energy: -685.267 where: short stacking energy: -259.146 Base-Backbone interact. energy: -1.827 local terms energy: -338.464242 where: bonds (distance) C4'-P energy: -66.354 bonds (distance) P-C4' energy: -73.492 flat angles C4'-P-C4' energy: -79.300 flat angles P-C4'-P energy: -43.993 tors. eta vs tors. theta energy: -75.325 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1912.694908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.694908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.094908 (E_RNA) where: Base-Base interactions energy: -1102.549 where: short stacking energy: -473.657 Base-Backbone interact. energy: -1.162 local terms energy: -508.384355 where: bonds (distance) C4'-P energy: -93.783 bonds (distance) P-C4' energy: -81.991 flat angles C4'-P-C4' energy: -106.562 flat angles P-C4'-P energy: -69.655 tors. eta vs tors. theta energy: -156.392 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1887.944540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.944540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.944540 (E_RNA) where: Base-Base interactions energy: -1081.010 where: short stacking energy: -463.464 Base-Backbone interact. energy: -0.593 local terms energy: -500.341519 where: bonds (distance) C4'-P energy: -84.362 bonds (distance) P-C4' energy: -86.861 flat angles C4'-P-C4' energy: -102.856 flat angles P-C4'-P energy: -75.024 tors. eta vs tors. theta energy: -151.238 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1837.571512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.571512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.571512 (E_RNA) where: Base-Base interactions energy: -1038.744 where: short stacking energy: -454.459 Base-Backbone interact. energy: -1.643 local terms energy: -491.183936 where: bonds (distance) C4'-P energy: -73.720 bonds (distance) P-C4' energy: -92.360 flat angles C4'-P-C4' energy: -98.781 flat angles P-C4'-P energy: -74.193 tors. eta vs tors. theta energy: -152.130 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1790.674008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.674008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.274008 (E_RNA) where: Base-Base interactions energy: -1023.106 where: short stacking energy: -408.426 Base-Backbone interact. energy: -0.381 local terms energy: -491.786610 where: bonds (distance) C4'-P energy: -100.040 bonds (distance) P-C4' energy: -89.937 flat angles C4'-P-C4' energy: -91.105 flat angles P-C4'-P energy: -65.011 tors. eta vs tors. theta energy: -145.694 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1727.538852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.538852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.138852 (E_RNA) where: Base-Base interactions energy: -989.642 where: short stacking energy: -405.139 Base-Backbone interact. energy: -1.396 local terms energy: -443.100521 where: bonds (distance) C4'-P energy: -73.942 bonds (distance) P-C4' energy: -81.506 flat angles C4'-P-C4' energy: -82.429 flat angles P-C4'-P energy: -64.784 tors. eta vs tors. theta energy: -140.440 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1668.314101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.314101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.914101 (E_RNA) where: Base-Base interactions energy: -963.115 where: short stacking energy: -408.492 Base-Backbone interact. energy: 2.273 local terms energy: -414.072443 where: bonds (distance) C4'-P energy: -72.767 bonds (distance) P-C4' energy: -72.857 flat angles C4'-P-C4' energy: -93.370 flat angles P-C4'-P energy: -48.617 tors. eta vs tors. theta energy: -126.462 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1498.297543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.297543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.297543 (E_RNA) where: Base-Base interactions energy: -853.754 where: short stacking energy: -360.434 Base-Backbone interact. energy: 3.567 local terms energy: -387.110259 where: bonds (distance) C4'-P energy: -77.190 bonds (distance) P-C4' energy: -60.265 flat angles C4'-P-C4' energy: -86.122 flat angles P-C4'-P energy: -49.729 tors. eta vs tors. theta energy: -113.805 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1488.355948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.355948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.355948 (E_RNA) where: Base-Base interactions energy: -835.652 where: short stacking energy: -341.552 Base-Backbone interact. energy: -2.028 local terms energy: -371.675906 where: bonds (distance) C4'-P energy: -70.362 bonds (distance) P-C4' energy: -59.954 flat angles C4'-P-C4' energy: -79.235 flat angles P-C4'-P energy: -55.383 tors. eta vs tors. theta energy: -106.742 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1330.565598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.565598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.765598 (E_RNA) where: Base-Base interactions energy: -739.093 where: short stacking energy: -276.864 Base-Backbone interact. energy: 4.387 local terms energy: -360.059958 where: bonds (distance) C4'-P energy: -63.880 bonds (distance) P-C4' energy: -76.643 flat angles C4'-P-C4' energy: -80.395 flat angles P-C4'-P energy: -60.108 tors. eta vs tors. theta energy: -79.033 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1233.682056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.682056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.482056 (E_RNA) where: Base-Base interactions energy: -658.397 where: short stacking energy: -256.087 Base-Backbone interact. energy: -2.190 local terms energy: -340.894682 where: bonds (distance) C4'-P energy: -70.224 bonds (distance) P-C4' energy: -66.073 flat angles C4'-P-C4' energy: -83.391 flat angles P-C4'-P energy: -38.297 tors. eta vs tors. theta energy: -82.909 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1922.617810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.617810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.817810 (E_RNA) where: Base-Base interactions energy: -1102.181 where: short stacking energy: -465.707 Base-Backbone interact. energy: -0.820 local terms energy: -511.817461 where: bonds (distance) C4'-P energy: -92.352 bonds (distance) P-C4' energy: -81.673 flat angles C4'-P-C4' energy: -106.898 flat angles P-C4'-P energy: -75.372 tors. eta vs tors. theta energy: -155.522 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1900.921620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.921620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.721620 (E_RNA) where: Base-Base interactions energy: -1083.146 where: short stacking energy: -473.311 Base-Backbone interact. energy: -0.910 local terms energy: -503.665845 where: bonds (distance) C4'-P energy: -96.894 bonds (distance) P-C4' energy: -76.045 flat angles C4'-P-C4' energy: -103.285 flat angles P-C4'-P energy: -72.836 tors. eta vs tors. theta energy: -154.606 Dist. restrs. and SS energy: -313.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1814.421103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.421103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.221103 (E_RNA) where: Base-Base interactions energy: -1046.933 where: short stacking energy: -446.121 Base-Backbone interact. energy: -2.094 local terms energy: -479.193158 where: bonds (distance) C4'-P energy: -72.616 bonds (distance) P-C4' energy: -88.449 flat angles C4'-P-C4' energy: -106.656 flat angles P-C4'-P energy: -68.198 tors. eta vs tors. theta energy: -143.274 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1781.184330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.184330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.984330 (E_RNA) where: Base-Base interactions energy: -1037.007 where: short stacking energy: -438.572 Base-Backbone interact. energy: -2.444 local terms energy: -446.533137 where: bonds (distance) C4'-P energy: -71.365 bonds (distance) P-C4' energy: -77.451 flat angles C4'-P-C4' energy: -100.883 flat angles P-C4'-P energy: -56.948 tors. eta vs tors. theta energy: -139.887 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1763.227532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.227532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.827532 (E_RNA) where: Base-Base interactions energy: -1019.586 where: short stacking energy: -415.085 Base-Backbone interact. energy: -0.808 local terms energy: -449.433748 where: bonds (distance) C4'-P energy: -76.972 bonds (distance) P-C4' energy: -83.401 flat angles C4'-P-C4' energy: -92.370 flat angles P-C4'-P energy: -58.679 tors. eta vs tors. theta energy: -138.012 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1679.991396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.991396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.391396 (E_RNA) where: Base-Base interactions energy: -970.447 where: short stacking energy: -403.964 Base-Backbone interact. energy: 1.763 local terms energy: -428.707970 where: bonds (distance) C4'-P energy: -75.924 bonds (distance) P-C4' energy: -74.634 flat angles C4'-P-C4' energy: -86.895 flat angles P-C4'-P energy: -58.457 tors. eta vs tors. theta energy: -132.798 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1531.947982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.947982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.947982 (E_RNA) where: Base-Base interactions energy: -872.177 where: short stacking energy: -353.789 Base-Backbone interact. energy: 0.910 local terms energy: -390.681877 where: bonds (distance) C4'-P energy: -69.263 bonds (distance) P-C4' energy: -80.322 flat angles C4'-P-C4' energy: -73.998 flat angles P-C4'-P energy: -59.565 tors. eta vs tors. theta energy: -107.534 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1495.681654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.681654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.081654 (E_RNA) where: Base-Base interactions energy: -811.271 where: short stacking energy: -334.813 Base-Backbone interact. energy: -1.127 local terms energy: -409.684211 where: bonds (distance) C4'-P energy: -80.444 bonds (distance) P-C4' energy: -81.863 flat angles C4'-P-C4' energy: -83.497 flat angles P-C4'-P energy: -55.447 tors. eta vs tors. theta energy: -108.434 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1348.316575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.316575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.116575 (E_RNA) where: Base-Base interactions energy: -765.199 where: short stacking energy: -299.042 Base-Backbone interact. energy: 3.718 local terms energy: -336.636092 where: bonds (distance) C4'-P energy: -61.803 bonds (distance) P-C4' energy: -71.860 flat angles C4'-P-C4' energy: -74.953 flat angles P-C4'-P energy: -44.203 tors. eta vs tors. theta energy: -83.817 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1266.888659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.888659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.488659 (E_RNA) where: Base-Base interactions energy: -683.394 where: short stacking energy: -276.233 Base-Backbone interact. energy: -2.014 local terms energy: -342.080597 where: bonds (distance) C4'-P energy: -73.582 bonds (distance) P-C4' energy: -71.240 flat angles C4'-P-C4' energy: -84.252 flat angles P-C4'-P energy: -38.277 tors. eta vs tors. theta energy: -74.730 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1928.011968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.011968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.811968 (E_RNA) where: Base-Base interactions energy: -1105.855 where: short stacking energy: -469.279 Base-Backbone interact. energy: 1.070 local terms energy: -510.026658 where: bonds (distance) C4'-P energy: -95.856 bonds (distance) P-C4' energy: -92.124 flat angles C4'-P-C4' energy: -109.351 flat angles P-C4'-P energy: -64.025 tors. eta vs tors. theta energy: -148.670 Dist. restrs. and SS energy: -313.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1885.545803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.545803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.945803 (E_RNA) where: Base-Base interactions energy: -1080.552 where: short stacking energy: -473.419 Base-Backbone interact. energy: -1.605 local terms energy: -493.788242 where: bonds (distance) C4'-P energy: -97.678 bonds (distance) P-C4' energy: -77.155 flat angles C4'-P-C4' energy: -98.955 flat angles P-C4'-P energy: -67.391 tors. eta vs tors. theta energy: -152.609 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1825.686680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.686680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.886680 (E_RNA) where: Base-Base interactions energy: -1058.261 where: short stacking energy: -436.230 Base-Backbone interact. energy: -1.542 local terms energy: -476.084234 where: bonds (distance) C4'-P energy: -70.635 bonds (distance) P-C4' energy: -92.488 flat angles C4'-P-C4' energy: -100.698 flat angles P-C4'-P energy: -66.192 tors. eta vs tors. theta energy: -146.072 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1801.669198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.669198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.469198 (E_RNA) where: Base-Base interactions energy: -1004.481 where: short stacking energy: -405.892 Base-Backbone interact. energy: -0.884 local terms energy: -492.104167 where: bonds (distance) C4'-P energy: -97.181 bonds (distance) P-C4' energy: -86.888 flat angles C4'-P-C4' energy: -92.166 flat angles P-C4'-P energy: -75.143 tors. eta vs tors. theta energy: -140.726 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1715.761071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.761071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.961071 (E_RNA) where: Base-Base interactions energy: -979.047 where: short stacking energy: -413.454 Base-Backbone interact. energy: -0.457 local terms energy: -446.457590 where: bonds (distance) C4'-P energy: -80.377 bonds (distance) P-C4' energy: -79.382 flat angles C4'-P-C4' energy: -88.469 flat angles P-C4'-P energy: -60.858 tors. eta vs tors. theta energy: -137.371 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1737.536614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.536614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.136614 (E_RNA) where: Base-Base interactions energy: -1009.564 where: short stacking energy: -426.778 Base-Backbone interact. energy: 3.473 local terms energy: -456.045721 where: bonds (distance) C4'-P energy: -84.917 bonds (distance) P-C4' energy: -74.598 flat angles C4'-P-C4' energy: -87.750 flat angles P-C4'-P energy: -64.508 tors. eta vs tors. theta energy: -144.274 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1575.329475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.329475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.529475 (E_RNA) where: Base-Base interactions energy: -886.151 where: short stacking energy: -373.418 Base-Backbone interact. energy: 0.780 local terms energy: -400.158080 where: bonds (distance) C4'-P energy: -79.998 bonds (distance) P-C4' energy: -67.405 flat angles C4'-P-C4' energy: -83.002 flat angles P-C4'-P energy: -45.848 tors. eta vs tors. theta energy: -123.906 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1424.178529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.178529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.978529 (E_RNA) where: Base-Base interactions energy: -776.902 where: short stacking energy: -301.711 Base-Backbone interact. energy: -2.608 local terms energy: -376.468639 where: bonds (distance) C4'-P energy: -78.261 bonds (distance) P-C4' energy: -65.074 flat angles C4'-P-C4' energy: -84.866 flat angles P-C4'-P energy: -54.222 tors. eta vs tors. theta energy: -94.046 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1368.436178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.436178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.636178 (E_RNA) where: Base-Base interactions energy: -747.229 where: short stacking energy: -287.500 Base-Backbone interact. energy: 0.638 local terms energy: -368.044914 where: bonds (distance) C4'-P energy: -75.983 bonds (distance) P-C4' energy: -75.882 flat angles C4'-P-C4' energy: -85.073 flat angles P-C4'-P energy: -43.953 tors. eta vs tors. theta energy: -87.154 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1275.932057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.932057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.132057 (E_RNA) where: Base-Base interactions energy: -700.555 where: short stacking energy: -259.553 Base-Backbone interact. energy: -0.499 local terms energy: -330.078118 where: bonds (distance) C4'-P energy: -71.433 bonds (distance) P-C4' energy: -60.146 flat angles C4'-P-C4' energy: -74.559 flat angles P-C4'-P energy: -39.285 tors. eta vs tors. theta energy: -84.655 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1905.012976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.012976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.212976 (E_RNA) where: Base-Base interactions energy: -1102.852 where: short stacking energy: -471.714 Base-Backbone interact. energy: 3.054 local terms energy: -497.415431 where: bonds (distance) C4'-P energy: -72.461 bonds (distance) P-C4' energy: -94.063 flat angles C4'-P-C4' energy: -102.702 flat angles P-C4'-P energy: -72.834 tors. eta vs tors. theta energy: -155.356 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1857.550766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.550766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.750766 (E_RNA) where: Base-Base interactions energy: -1065.588 where: short stacking energy: -441.267 Base-Backbone interact. energy: -4.641 local terms energy: -488.521458 where: bonds (distance) C4'-P energy: -84.230 bonds (distance) P-C4' energy: -89.566 flat angles C4'-P-C4' energy: -107.842 flat angles P-C4'-P energy: -59.212 tors. eta vs tors. theta energy: -147.671 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1863.668606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.668606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.468606 (E_RNA) where: Base-Base interactions energy: -1042.076 where: short stacking energy: -452.039 Base-Backbone interact. energy: -0.141 local terms energy: -517.252548 where: bonds (distance) C4'-P energy: -91.952 bonds (distance) P-C4' energy: -96.435 flat angles C4'-P-C4' energy: -103.021 flat angles P-C4'-P energy: -63.616 tors. eta vs tors. theta energy: -162.229 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1789.166427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.166427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.766427 (E_RNA) where: Base-Base interactions energy: -1067.117 where: short stacking energy: -437.176 Base-Backbone interact. energy: 2.339 local terms energy: -448.988342 where: bonds (distance) C4'-P energy: -64.823 bonds (distance) P-C4' energy: -76.399 flat angles C4'-P-C4' energy: -94.901 flat angles P-C4'-P energy: -74.105 tors. eta vs tors. theta energy: -138.759 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1697.556723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.556723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.756723 (E_RNA) where: Base-Base interactions energy: -956.155 where: short stacking energy: -406.229 Base-Backbone interact. energy: 3.251 local terms energy: -445.852818 where: bonds (distance) C4'-P energy: -71.114 bonds (distance) P-C4' energy: -85.126 flat angles C4'-P-C4' energy: -90.283 flat angles P-C4'-P energy: -64.910 tors. eta vs tors. theta energy: -134.420 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1693.588826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.588826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.788826 (E_RNA) where: Base-Base interactions energy: -985.941 where: short stacking energy: -413.713 Base-Backbone interact. energy: 0.190 local terms energy: -436.037851 where: bonds (distance) C4'-P energy: -61.196 bonds (distance) P-C4' energy: -89.736 flat angles C4'-P-C4' energy: -99.550 flat angles P-C4'-P energy: -53.359 tors. eta vs tors. theta energy: -132.197 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1536.745682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.745682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.345682 (E_RNA) where: Base-Base interactions energy: -846.185 where: short stacking energy: -351.744 Base-Backbone interact. energy: 0.252 local terms energy: -424.412300 where: bonds (distance) C4'-P energy: -67.060 bonds (distance) P-C4' energy: -98.760 flat angles C4'-P-C4' energy: -86.235 flat angles P-C4'-P energy: -52.436 tors. eta vs tors. theta energy: -119.922 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1442.946806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.946806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.746806 (E_RNA) where: Base-Base interactions energy: -796.396 where: short stacking energy: -318.293 Base-Backbone interact. energy: 3.318 local terms energy: -363.669563 where: bonds (distance) C4'-P energy: -70.337 bonds (distance) P-C4' energy: -83.503 flat angles C4'-P-C4' energy: -79.006 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -94.561 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1378.406064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.406064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.006064 (E_RNA) where: Base-Base interactions energy: -776.919 where: short stacking energy: -280.279 Base-Backbone interact. energy: 4.674 local terms energy: -348.761943 where: bonds (distance) C4'-P energy: -69.126 bonds (distance) P-C4' energy: -83.163 flat angles C4'-P-C4' energy: -69.582 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -89.903 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1231.766577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.766577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.166577 (E_RNA) where: Base-Base interactions energy: -669.853 where: short stacking energy: -267.125 Base-Backbone interact. energy: 2.569 local terms energy: -317.882277 where: bonds (distance) C4'-P energy: -49.033 bonds (distance) P-C4' energy: -76.761 flat angles C4'-P-C4' energy: -65.967 flat angles P-C4'-P energy: -55.107 tors. eta vs tors. theta energy: -71.015 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1915.061572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.061572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.061572 (E_RNA) where: Base-Base interactions energy: -1104.823 where: short stacking energy: -455.756 Base-Backbone interact. energy: -0.467 local terms energy: -503.772084 where: bonds (distance) C4'-P energy: -96.796 bonds (distance) P-C4' energy: -86.070 flat angles C4'-P-C4' energy: -101.772 flat angles P-C4'-P energy: -71.589 tors. eta vs tors. theta energy: -147.545 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1850.990936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.990936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.790936 (E_RNA) where: Base-Base interactions energy: -1064.573 where: short stacking energy: -453.872 Base-Backbone interact. energy: 0.464 local terms energy: -509.681836 where: bonds (distance) C4'-P energy: -92.155 bonds (distance) P-C4' energy: -96.862 flat angles C4'-P-C4' energy: -107.937 flat angles P-C4'-P energy: -66.289 tors. eta vs tors. theta energy: -146.439 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1789.598158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.598158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.598158 (E_RNA) where: Base-Base interactions energy: -1038.384 where: short stacking energy: -434.627 Base-Backbone interact. energy: 1.420 local terms energy: -455.634672 where: bonds (distance) C4'-P energy: -85.219 bonds (distance) P-C4' energy: -79.542 flat angles C4'-P-C4' energy: -95.311 flat angles P-C4'-P energy: -52.857 tors. eta vs tors. theta energy: -142.706 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1848.845048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.845048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.645048 (E_RNA) where: Base-Base interactions energy: -1074.217 where: short stacking energy: -446.564 Base-Backbone interact. energy: -0.301 local terms energy: -479.126987 where: bonds (distance) C4'-P energy: -84.386 bonds (distance) P-C4' energy: -77.721 flat angles C4'-P-C4' energy: -92.818 flat angles P-C4'-P energy: -71.193 tors. eta vs tors. theta energy: -153.009 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1697.928072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.928072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.328072 (E_RNA) where: Base-Base interactions energy: -967.090 where: short stacking energy: -397.612 Base-Backbone interact. energy: -0.474 local terms energy: -456.764041 where: bonds (distance) C4'-P energy: -78.545 bonds (distance) P-C4' energy: -82.505 flat angles C4'-P-C4' energy: -97.591 flat angles P-C4'-P energy: -58.442 tors. eta vs tors. theta energy: -139.681 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1706.889345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.889345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.889345 (E_RNA) where: Base-Base interactions energy: -994.437 where: short stacking energy: -398.164 Base-Backbone interact. energy: 0.175 local terms energy: -433.627087 where: bonds (distance) C4'-P energy: -78.136 bonds (distance) P-C4' energy: -83.968 flat angles C4'-P-C4' energy: -88.159 flat angles P-C4'-P energy: -52.902 tors. eta vs tors. theta energy: -130.463 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1579.735797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.735797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.535797 (E_RNA) where: Base-Base interactions energy: -887.318 where: short stacking energy: -372.075 Base-Backbone interact. energy: 0.463 local terms energy: -406.680167 where: bonds (distance) C4'-P energy: -64.148 bonds (distance) P-C4' energy: -71.982 flat angles C4'-P-C4' energy: -92.362 flat angles P-C4'-P energy: -49.998 tors. eta vs tors. theta energy: -128.191 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1454.039487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.039487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.639487 (E_RNA) where: Base-Base interactions energy: -819.274 where: short stacking energy: -355.287 Base-Backbone interact. energy: 0.236 local terms energy: -368.601059 where: bonds (distance) C4'-P energy: -64.379 bonds (distance) P-C4' energy: -66.871 flat angles C4'-P-C4' energy: -79.396 flat angles P-C4'-P energy: -56.090 tors. eta vs tors. theta energy: -101.865 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1372.777287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.777287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.977287 (E_RNA) where: Base-Base interactions energy: -777.430 where: short stacking energy: -296.959 Base-Backbone interact. energy: 7.086 local terms energy: -357.633207 where: bonds (distance) C4'-P energy: -78.750 bonds (distance) P-C4' energy: -73.763 flat angles C4'-P-C4' energy: -77.730 flat angles P-C4'-P energy: -42.957 tors. eta vs tors. theta energy: -84.433 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1218.138319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.138319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.538319 (E_RNA) where: Base-Base interactions energy: -656.498 where: short stacking energy: -260.829 Base-Backbone interact. energy: 3.414 local terms energy: -327.455235 where: bonds (distance) C4'-P energy: -68.203 bonds (distance) P-C4' energy: -82.232 flat angles C4'-P-C4' energy: -68.337 flat angles P-C4'-P energy: -52.907 tors. eta vs tors. theta energy: -55.775 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1896.097050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.097050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.297050 (E_RNA) where: Base-Base interactions energy: -1066.974 where: short stacking energy: -456.175 Base-Backbone interact. energy: 0.047 local terms energy: -512.369750 where: bonds (distance) C4'-P energy: -88.230 bonds (distance) P-C4' energy: -86.276 flat angles C4'-P-C4' energy: -109.494 flat angles P-C4'-P energy: -73.922 tors. eta vs tors. theta energy: -154.447 Dist. restrs. and SS energy: -316.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1841.517586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.517586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.717586 (E_RNA) where: Base-Base interactions energy: -1063.446 where: short stacking energy: -450.000 Base-Backbone interact. energy: 4.566 local terms energy: -483.836791 where: bonds (distance) C4'-P energy: -89.409 bonds (distance) P-C4' energy: -77.383 flat angles C4'-P-C4' energy: -106.033 flat angles P-C4'-P energy: -71.044 tors. eta vs tors. theta energy: -139.967 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1809.952179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.952179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.352179 (E_RNA) where: Base-Base interactions energy: -1012.385 where: short stacking energy: -432.576 Base-Backbone interact. energy: -2.324 local terms energy: -494.643706 where: bonds (distance) C4'-P energy: -84.969 bonds (distance) P-C4' energy: -93.707 flat angles C4'-P-C4' energy: -105.954 flat angles P-C4'-P energy: -63.559 tors. eta vs tors. theta energy: -146.455 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1842.182595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.182595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.982595 (E_RNA) where: Base-Base interactions energy: -1043.611 where: short stacking energy: -458.591 Base-Backbone interact. energy: -0.383 local terms energy: -484.988724 where: bonds (distance) C4'-P energy: -97.264 bonds (distance) P-C4' energy: -81.329 flat angles C4'-P-C4' energy: -99.059 flat angles P-C4'-P energy: -54.645 tors. eta vs tors. theta energy: -152.692 Dist. restrs. and SS energy: -313.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1702.192451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.192451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.992451 (E_RNA) where: Base-Base interactions energy: -970.802 where: short stacking energy: -416.384 Base-Backbone interact. energy: -1.350 local terms energy: -434.840073 where: bonds (distance) C4'-P energy: -62.600 bonds (distance) P-C4' energy: -83.823 flat angles C4'-P-C4' energy: -92.738 flat angles P-C4'-P energy: -63.280 tors. eta vs tors. theta energy: -132.399 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1699.912217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.912217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.512217 (E_RNA) where: Base-Base interactions energy: -1005.403 where: short stacking energy: -416.313 Base-Backbone interact. energy: -1.664 local terms energy: -417.445152 where: bonds (distance) C4'-P energy: -61.371 bonds (distance) P-C4' energy: -65.129 flat angles C4'-P-C4' energy: -97.940 flat angles P-C4'-P energy: -61.031 tors. eta vs tors. theta energy: -131.974 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1612.375947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.375947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.375947 (E_RNA) where: Base-Base interactions energy: -912.836 where: short stacking energy: -369.303 Base-Backbone interact. energy: 7.694 local terms energy: -428.233432 where: bonds (distance) C4'-P energy: -76.011 bonds (distance) P-C4' energy: -84.196 flat angles C4'-P-C4' energy: -82.699 flat angles P-C4'-P energy: -62.417 tors. eta vs tors. theta energy: -122.910 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1483.634925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.634925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.434925 (E_RNA) where: Base-Base interactions energy: -855.351 where: short stacking energy: -359.985 Base-Backbone interact. energy: -1.851 local terms energy: -367.232817 where: bonds (distance) C4'-P energy: -66.823 bonds (distance) P-C4' energy: -77.705 flat angles C4'-P-C4' energy: -75.511 flat angles P-C4'-P energy: -46.910 tors. eta vs tors. theta energy: -100.284 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1384.385635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.385635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.185635 (E_RNA) where: Base-Base interactions energy: -777.180 where: short stacking energy: -302.205 Base-Backbone interact. energy: -1.289 local terms energy: -346.716888 where: bonds (distance) C4'-P energy: -70.206 bonds (distance) P-C4' energy: -80.649 flat angles C4'-P-C4' energy: -77.902 flat angles P-C4'-P energy: -38.706 tors. eta vs tors. theta energy: -79.254 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1200.417500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.417500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.217500 (E_RNA) where: Base-Base interactions energy: -653.242 where: short stacking energy: -245.726 Base-Backbone interact. energy: -0.035 local terms energy: -296.940441 where: bonds (distance) C4'-P energy: -59.553 bonds (distance) P-C4' energy: -61.367 flat angles C4'-P-C4' energy: -72.765 flat angles P-C4'-P energy: -48.130 tors. eta vs tors. theta energy: -55.127 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1914.297951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.297951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.697951 (E_RNA) where: Base-Base interactions energy: -1121.528 where: short stacking energy: -483.600 Base-Backbone interact. energy: 0.431 local terms energy: -510.600691 where: bonds (distance) C4'-P energy: -83.603 bonds (distance) P-C4' energy: -94.519 flat angles C4'-P-C4' energy: -103.735 flat angles P-C4'-P energy: -71.096 tors. eta vs tors. theta energy: -157.649 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1873.966815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.966815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.566815 (E_RNA) where: Base-Base interactions energy: -1081.660 where: short stacking energy: -458.754 Base-Backbone interact. energy: 2.092 local terms energy: -491.999046 where: bonds (distance) C4'-P energy: -78.622 bonds (distance) P-C4' energy: -86.592 flat angles C4'-P-C4' energy: -103.188 flat angles P-C4'-P energy: -72.957 tors. eta vs tors. theta energy: -150.640 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1829.928877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.928877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.328877 (E_RNA) where: Base-Base interactions energy: -1028.190 where: short stacking energy: -442.785 Base-Backbone interact. energy: -1.405 local terms energy: -499.733781 where: bonds (distance) C4'-P energy: -94.451 bonds (distance) P-C4' energy: -89.861 flat angles C4'-P-C4' energy: -97.572 flat angles P-C4'-P energy: -65.210 tors. eta vs tors. theta energy: -152.640 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1777.214621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.214621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.414621 (E_RNA) where: Base-Base interactions energy: -1014.345 where: short stacking energy: -431.991 Base-Backbone interact. energy: -3.163 local terms energy: -451.906328 where: bonds (distance) C4'-P energy: -74.375 bonds (distance) P-C4' energy: -78.546 flat angles C4'-P-C4' energy: -89.791 flat angles P-C4'-P energy: -62.778 tors. eta vs tors. theta energy: -146.417 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1692.324208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.324208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.924208 (E_RNA) where: Base-Base interactions energy: -967.278 where: short stacking energy: -409.379 Base-Backbone interact. energy: -0.612 local terms energy: -431.034642 where: bonds (distance) C4'-P energy: -81.374 bonds (distance) P-C4' energy: -72.669 flat angles C4'-P-C4' energy: -83.667 flat angles P-C4'-P energy: -64.997 tors. eta vs tors. theta energy: -128.327 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1657.859071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.859071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.259071 (E_RNA) where: Base-Base interactions energy: -944.948 where: short stacking energy: -375.380 Base-Backbone interact. energy: 0.434 local terms energy: -430.744889 where: bonds (distance) C4'-P energy: -71.608 bonds (distance) P-C4' energy: -83.263 flat angles C4'-P-C4' energy: -96.318 flat angles P-C4'-P energy: -42.884 tors. eta vs tors. theta energy: -136.672 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1567.202141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.202141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.202141 (E_RNA) where: Base-Base interactions energy: -870.359 where: short stacking energy: -365.377 Base-Backbone interact. energy: -0.443 local terms energy: -417.400443 where: bonds (distance) C4'-P energy: -73.273 bonds (distance) P-C4' energy: -77.117 flat angles C4'-P-C4' energy: -81.858 flat angles P-C4'-P energy: -66.444 tors. eta vs tors. theta energy: -118.708 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1471.097778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.097778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.097778 (E_RNA) where: Base-Base interactions energy: -811.186 where: short stacking energy: -313.786 Base-Backbone interact. energy: 3.863 local terms energy: -411.774529 where: bonds (distance) C4'-P energy: -78.065 bonds (distance) P-C4' energy: -86.096 flat angles C4'-P-C4' energy: -93.029 flat angles P-C4'-P energy: -54.125 tors. eta vs tors. theta energy: -100.460 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1351.719526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.719526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.319526 (E_RNA) where: Base-Base interactions energy: -761.564 where: short stacking energy: -291.088 Base-Backbone interact. energy: 2.698 local terms energy: -362.453894 where: bonds (distance) C4'-P energy: -79.189 bonds (distance) P-C4' energy: -65.548 flat angles C4'-P-C4' energy: -77.932 flat angles P-C4'-P energy: -49.922 tors. eta vs tors. theta energy: -89.862 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1157.892303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.892303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.492303 (E_RNA) where: Base-Base interactions energy: -633.330 where: short stacking energy: -244.592 Base-Backbone interact. energy: 2.488 local terms energy: -287.650815 where: bonds (distance) C4'-P energy: -74.089 bonds (distance) P-C4' energy: -58.574 flat angles C4'-P-C4' energy: -67.324 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -56.494 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1946.566532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.566532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.366532 (E_RNA) where: Base-Base interactions energy: -1121.496 where: short stacking energy: -496.817 Base-Backbone interact. energy: -1.713 local terms energy: -510.157388 where: bonds (distance) C4'-P energy: -86.571 bonds (distance) P-C4' energy: -96.671 flat angles C4'-P-C4' energy: -102.944 flat angles P-C4'-P energy: -67.594 tors. eta vs tors. theta energy: -156.378 Dist. restrs. and SS energy: -313.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1886.051181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.051181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.651181 (E_RNA) where: Base-Base interactions energy: -1083.168 where: short stacking energy: -455.554 Base-Backbone interact. energy: 1.299 local terms energy: -510.781814 where: bonds (distance) C4'-P energy: -90.005 bonds (distance) P-C4' energy: -83.877 flat angles C4'-P-C4' energy: -106.611 flat angles P-C4'-P energy: -75.966 tors. eta vs tors. theta energy: -154.323 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1839.208469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.208469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.408469 (E_RNA) where: Base-Base interactions energy: -1043.406 where: short stacking energy: -429.546 Base-Backbone interact. energy: -1.994 local terms energy: -495.008800 where: bonds (distance) C4'-P energy: -91.458 bonds (distance) P-C4' energy: -83.528 flat angles C4'-P-C4' energy: -104.579 flat angles P-C4'-P energy: -65.678 tors. eta vs tors. theta energy: -149.766 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1781.523248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.523248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.923248 (E_RNA) where: Base-Base interactions energy: -1037.409 where: short stacking energy: -435.410 Base-Backbone interact. energy: 1.436 local terms energy: -462.950317 where: bonds (distance) C4'-P energy: -74.950 bonds (distance) P-C4' energy: -75.119 flat angles C4'-P-C4' energy: -101.385 flat angles P-C4'-P energy: -71.736 tors. eta vs tors. theta energy: -139.761 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1694.727148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.727148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.527148 (E_RNA) where: Base-Base interactions energy: -949.080 where: short stacking energy: -426.726 Base-Backbone interact. energy: -0.957 local terms energy: -458.489688 where: bonds (distance) C4'-P energy: -78.652 bonds (distance) P-C4' energy: -76.301 flat angles C4'-P-C4' energy: -104.669 flat angles P-C4'-P energy: -66.296 tors. eta vs tors. theta energy: -132.572 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1674.541942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.541942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.941942 (E_RNA) where: Base-Base interactions energy: -959.552 where: short stacking energy: -381.796 Base-Backbone interact. energy: -0.649 local terms energy: -449.741130 where: bonds (distance) C4'-P energy: -81.926 bonds (distance) P-C4' energy: -93.211 flat angles C4'-P-C4' energy: -97.850 flat angles P-C4'-P energy: -53.130 tors. eta vs tors. theta energy: -123.623 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1598.511509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.511509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.911509 (E_RNA) where: Base-Base interactions energy: -883.531 where: short stacking energy: -379.982 Base-Backbone interact. energy: -1.821 local terms energy: -412.560121 where: bonds (distance) C4'-P energy: -81.863 bonds (distance) P-C4' energy: -65.812 flat angles C4'-P-C4' energy: -85.315 flat angles P-C4'-P energy: -51.826 tors. eta vs tors. theta energy: -127.744 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1466.919843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.919843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.719843 (E_RNA) where: Base-Base interactions energy: -834.108 where: short stacking energy: -332.493 Base-Backbone interact. energy: 1.335 local terms energy: -374.946064 where: bonds (distance) C4'-P energy: -74.616 bonds (distance) P-C4' energy: -76.428 flat angles C4'-P-C4' energy: -80.102 flat angles P-C4'-P energy: -58.311 tors. eta vs tors. theta energy: -85.489 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1368.067180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.067180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.667180 (E_RNA) where: Base-Base interactions energy: -751.138 where: short stacking energy: -302.959 Base-Backbone interact. energy: -1.207 local terms energy: -358.321709 where: bonds (distance) C4'-P energy: -76.749 bonds (distance) P-C4' energy: -56.561 flat angles C4'-P-C4' energy: -79.139 flat angles P-C4'-P energy: -49.567 tors. eta vs tors. theta energy: -96.305 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1214.417482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.417482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.217482 (E_RNA) where: Base-Base interactions energy: -651.309 where: short stacking energy: -249.978 Base-Backbone interact. energy: 8.006 local terms energy: -311.915261 where: bonds (distance) C4'-P energy: -58.094 bonds (distance) P-C4' energy: -72.706 flat angles C4'-P-C4' energy: -65.017 flat angles P-C4'-P energy: -48.885 tors. eta vs tors. theta energy: -67.212 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1911.083037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.083037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.883037 (E_RNA) where: Base-Base interactions energy: -1115.056 where: short stacking energy: -475.663 Base-Backbone interact. energy: -0.089 local terms energy: -509.737873 where: bonds (distance) C4'-P energy: -93.671 bonds (distance) P-C4' energy: -88.073 flat angles C4'-P-C4' energy: -102.948 flat angles P-C4'-P energy: -71.178 tors. eta vs tors. theta energy: -153.868 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1877.860011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.860011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.260011 (E_RNA) where: Base-Base interactions energy: -1076.836 where: short stacking energy: -456.822 Base-Backbone interact. energy: -1.884 local terms energy: -516.539639 where: bonds (distance) C4'-P energy: -93.322 bonds (distance) P-C4' energy: -95.986 flat angles C4'-P-C4' energy: -101.971 flat angles P-C4'-P energy: -73.455 tors. eta vs tors. theta energy: -151.806 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1854.478242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.478242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.878242 (E_RNA) where: Base-Base interactions energy: -1062.535 where: short stacking energy: -449.970 Base-Backbone interact. energy: -0.493 local terms energy: -508.850755 where: bonds (distance) C4'-P energy: -96.386 bonds (distance) P-C4' energy: -95.936 flat angles C4'-P-C4' energy: -92.335 flat angles P-C4'-P energy: -69.159 tors. eta vs tors. theta energy: -155.035 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1768.450983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.450983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.250983 (E_RNA) where: Base-Base interactions energy: -993.470 where: short stacking energy: -413.350 Base-Backbone interact. energy: 1.463 local terms energy: -472.243798 where: bonds (distance) C4'-P energy: -76.137 bonds (distance) P-C4' energy: -96.033 flat angles C4'-P-C4' energy: -95.969 flat angles P-C4'-P energy: -61.558 tors. eta vs tors. theta energy: -142.546 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1678.365864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.365864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.565864 (E_RNA) where: Base-Base interactions energy: -959.782 where: short stacking energy: -385.730 Base-Backbone interact. energy: -0.389 local terms energy: -437.394992 where: bonds (distance) C4'-P energy: -80.795 bonds (distance) P-C4' energy: -84.352 flat angles C4'-P-C4' energy: -79.641 flat angles P-C4'-P energy: -70.576 tors. eta vs tors. theta energy: -122.032 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1651.235314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.235314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.235314 (E_RNA) where: Base-Base interactions energy: -961.770 where: short stacking energy: -392.963 Base-Backbone interact. energy: 0.839 local terms energy: -411.304858 where: bonds (distance) C4'-P energy: -66.919 bonds (distance) P-C4' energy: -59.578 flat angles C4'-P-C4' energy: -94.179 flat angles P-C4'-P energy: -60.493 tors. eta vs tors. theta energy: -130.136 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1621.292173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.292173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.292173 (E_RNA) where: Base-Base interactions energy: -924.905 where: short stacking energy: -385.645 Base-Backbone interact. energy: -1.004 local terms energy: -416.382562 where: bonds (distance) C4'-P energy: -69.811 bonds (distance) P-C4' energy: -81.444 flat angles C4'-P-C4' energy: -89.188 flat angles P-C4'-P energy: -44.350 tors. eta vs tors. theta energy: -131.589 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1471.870867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.870867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.870867 (E_RNA) where: Base-Base interactions energy: -826.956 where: short stacking energy: -327.822 Base-Backbone interact. energy: 5.550 local terms energy: -371.465401 where: bonds (distance) C4'-P energy: -73.859 bonds (distance) P-C4' energy: -63.943 flat angles C4'-P-C4' energy: -82.085 flat angles P-C4'-P energy: -48.202 tors. eta vs tors. theta energy: -103.375 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1385.584411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.584411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.784411 (E_RNA) where: Base-Base interactions energy: -751.818 where: short stacking energy: -303.598 Base-Backbone interact. energy: 1.990 local terms energy: -390.956541 where: bonds (distance) C4'-P energy: -78.605 bonds (distance) P-C4' energy: -74.791 flat angles C4'-P-C4' energy: -83.325 flat angles P-C4'-P energy: -52.515 tors. eta vs tors. theta energy: -101.721 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1190.290143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.290143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.290143 (E_RNA) where: Base-Base interactions energy: -660.275 where: short stacking energy: -248.151 Base-Backbone interact. energy: 2.015 local terms energy: -289.029943 where: bonds (distance) C4'-P energy: -68.244 bonds (distance) P-C4' energy: -58.281 flat angles C4'-P-C4' energy: -67.183 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -58.183 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1902.541030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.541030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.941030 (E_RNA) where: Base-Base interactions energy: -1108.918 where: short stacking energy: -471.644 Base-Backbone interact. energy: -0.088 local terms energy: -501.934831 where: bonds (distance) C4'-P energy: -82.377 bonds (distance) P-C4' energy: -89.285 flat angles C4'-P-C4' energy: -106.171 flat angles P-C4'-P energy: -66.329 tors. eta vs tors. theta energy: -157.773 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1857.853269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.853269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.253269 (E_RNA) where: Base-Base interactions energy: -1051.821 where: short stacking energy: -444.955 Base-Backbone interact. energy: -2.542 local terms energy: -502.890357 where: bonds (distance) C4'-P energy: -81.568 bonds (distance) P-C4' energy: -91.111 flat angles C4'-P-C4' energy: -105.225 flat angles P-C4'-P energy: -73.109 tors. eta vs tors. theta energy: -151.877 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1872.875072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.875072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.675072 (E_RNA) where: Base-Base interactions energy: -1083.336 where: short stacking energy: -458.782 Base-Backbone interact. energy: -0.517 local terms energy: -484.822551 where: bonds (distance) C4'-P energy: -84.012 bonds (distance) P-C4' energy: -82.406 flat angles C4'-P-C4' energy: -93.488 flat angles P-C4'-P energy: -73.884 tors. eta vs tors. theta energy: -151.033 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1794.307016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.307016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.107016 (E_RNA) where: Base-Base interactions energy: -1043.836 where: short stacking energy: -447.539 Base-Backbone interact. energy: 2.514 local terms energy: -457.785394 where: bonds (distance) C4'-P energy: -75.029 bonds (distance) P-C4' energy: -71.763 flat angles C4'-P-C4' energy: -94.538 flat angles P-C4'-P energy: -70.137 tors. eta vs tors. theta energy: -146.318 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1683.659291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.659291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.059291 (E_RNA) where: Base-Base interactions energy: -967.300 where: short stacking energy: -396.261 Base-Backbone interact. energy: 0.021 local terms energy: -442.780601 where: bonds (distance) C4'-P energy: -77.415 bonds (distance) P-C4' energy: -90.819 flat angles C4'-P-C4' energy: -88.020 flat angles P-C4'-P energy: -60.425 tors. eta vs tors. theta energy: -126.100 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1633.574950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.574950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.374950 (E_RNA) where: Base-Base interactions energy: -948.834 where: short stacking energy: -378.675 Base-Backbone interact. energy: 0.074 local terms energy: -407.614855 where: bonds (distance) C4'-P energy: -70.033 bonds (distance) P-C4' energy: -66.992 flat angles C4'-P-C4' energy: -90.761 flat angles P-C4'-P energy: -52.839 tors. eta vs tors. theta energy: -126.989 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1610.959885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.959885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.559885 (E_RNA) where: Base-Base interactions energy: -937.169 where: short stacking energy: -386.019 Base-Backbone interact. energy: -1.012 local terms energy: -406.378316 where: bonds (distance) C4'-P energy: -73.959 bonds (distance) P-C4' energy: -81.588 flat angles C4'-P-C4' energy: -80.717 flat angles P-C4'-P energy: -48.910 tors. eta vs tors. theta energy: -121.203 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1418.339954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.339954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.939954 (E_RNA) where: Base-Base interactions energy: -823.171 where: short stacking energy: -323.625 Base-Backbone interact. energy: -0.851 local terms energy: -354.917755 where: bonds (distance) C4'-P energy: -67.393 bonds (distance) P-C4' energy: -69.608 flat angles C4'-P-C4' energy: -84.116 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -104.556 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1417.122520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.122520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.922520 (E_RNA) where: Base-Base interactions energy: -822.158 where: short stacking energy: -341.442 Base-Backbone interact. energy: 4.015 local terms energy: -330.780115 where: bonds (distance) C4'-P energy: -65.491 bonds (distance) P-C4' energy: -67.941 flat angles C4'-P-C4' energy: -69.713 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -95.488 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1170.580536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.580536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.980536 (E_RNA) where: Base-Base interactions energy: -624.135 where: short stacking energy: -242.553 Base-Backbone interact. energy: -4.717 local terms energy: -286.129186 where: bonds (distance) C4'-P energy: -67.488 bonds (distance) P-C4' energy: -70.718 flat angles C4'-P-C4' energy: -85.788 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1901.090032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.090032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.290032 (E_RNA) where: Base-Base interactions energy: -1099.188 where: short stacking energy: -476.209 Base-Backbone interact. energy: 0.221 local terms energy: -503.322536 where: bonds (distance) C4'-P energy: -89.836 bonds (distance) P-C4' energy: -91.004 flat angles C4'-P-C4' energy: -98.357 flat angles P-C4'-P energy: -73.330 tors. eta vs tors. theta energy: -150.796 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1849.328403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.328403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.728403 (E_RNA) where: Base-Base interactions energy: -1094.947 where: short stacking energy: -457.975 Base-Backbone interact. energy: -1.368 local terms energy: -470.413784 where: bonds (distance) C4'-P energy: -80.641 bonds (distance) P-C4' energy: -78.068 flat angles C4'-P-C4' energy: -96.636 flat angles P-C4'-P energy: -71.016 tors. eta vs tors. theta energy: -144.053 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1866.894478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.894478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.094478 (E_RNA) where: Base-Base interactions energy: -1062.248 where: short stacking energy: -463.830 Base-Backbone interact. energy: -0.402 local terms energy: -496.444582 where: bonds (distance) C4'-P energy: -88.113 bonds (distance) P-C4' energy: -89.335 flat angles C4'-P-C4' energy: -103.606 flat angles P-C4'-P energy: -59.776 tors. eta vs tors. theta energy: -155.614 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1768.223992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.223992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.423992 (E_RNA) where: Base-Base interactions energy: -1025.055 where: short stacking energy: -443.383 Base-Backbone interact. energy: -0.131 local terms energy: -453.238613 where: bonds (distance) C4'-P energy: -73.859 bonds (distance) P-C4' energy: -85.103 flat angles C4'-P-C4' energy: -93.427 flat angles P-C4'-P energy: -60.584 tors. eta vs tors. theta energy: -140.266 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1716.691115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.691115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.091115 (E_RNA) where: Base-Base interactions energy: -1009.154 where: short stacking energy: -408.668 Base-Backbone interact. energy: -2.115 local terms energy: -422.821863 where: bonds (distance) C4'-P energy: -52.545 bonds (distance) P-C4' energy: -81.100 flat angles C4'-P-C4' energy: -90.939 flat angles P-C4'-P energy: -65.063 tors. eta vs tors. theta energy: -133.175 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1661.170580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.170580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.170580 (E_RNA) where: Base-Base interactions energy: -950.687 where: short stacking energy: -385.569 Base-Backbone interact. energy: -1.681 local terms energy: -420.802591 where: bonds (distance) C4'-P energy: -59.475 bonds (distance) P-C4' energy: -73.879 flat angles C4'-P-C4' energy: -97.500 flat angles P-C4'-P energy: -48.469 tors. eta vs tors. theta energy: -141.481 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1610.417871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.417871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.417871 (E_RNA) where: Base-Base interactions energy: -888.286 where: short stacking energy: -364.067 Base-Backbone interact. energy: -2.234 local terms energy: -440.897208 where: bonds (distance) C4'-P energy: -73.409 bonds (distance) P-C4' energy: -85.745 flat angles C4'-P-C4' energy: -86.187 flat angles P-C4'-P energy: -65.470 tors. eta vs tors. theta energy: -130.086 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1412.801155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.801155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.601155 (E_RNA) where: Base-Base interactions energy: -793.154 where: short stacking energy: -308.841 Base-Backbone interact. energy: 4.275 local terms energy: -373.721737 where: bonds (distance) C4'-P energy: -69.145 bonds (distance) P-C4' energy: -66.849 flat angles C4'-P-C4' energy: -92.494 flat angles P-C4'-P energy: -56.165 tors. eta vs tors. theta energy: -89.069 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1396.093628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.093628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.893628 (E_RNA) where: Base-Base interactions energy: -771.508 where: short stacking energy: -326.533 Base-Backbone interact. energy: 3.197 local terms energy: -368.582807 where: bonds (distance) C4'-P energy: -73.016 bonds (distance) P-C4' energy: -72.200 flat angles C4'-P-C4' energy: -77.282 flat angles P-C4'-P energy: -51.684 tors. eta vs tors. theta energy: -94.400 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1212.282396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.282396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.882396 (E_RNA) where: Base-Base interactions energy: -677.175 where: short stacking energy: -246.111 Base-Backbone interact. energy: -0.302 local terms energy: -277.404833 where: bonds (distance) C4'-P energy: -54.834 bonds (distance) P-C4' energy: -64.165 flat angles C4'-P-C4' energy: -58.901 flat angles P-C4'-P energy: -37.930 tors. eta vs tors. theta energy: -61.573 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1913.179219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.179219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.379219 (E_RNA) where: Base-Base interactions energy: -1100.981 where: short stacking energy: -466.865 Base-Backbone interact. energy: 0.172 local terms energy: -513.569953 where: bonds (distance) C4'-P energy: -93.044 bonds (distance) P-C4' energy: -92.773 flat angles C4'-P-C4' energy: -101.806 flat angles P-C4'-P energy: -72.976 tors. eta vs tors. theta energy: -152.971 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1875.027075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.027075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.027075 (E_RNA) where: Base-Base interactions energy: -1096.574 where: short stacking energy: -444.026 Base-Backbone interact. energy: 0.540 local terms energy: -490.992847 where: bonds (distance) C4'-P energy: -84.044 bonds (distance) P-C4' energy: -79.999 flat angles C4'-P-C4' energy: -107.703 flat angles P-C4'-P energy: -68.785 tors. eta vs tors. theta energy: -150.462 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1852.801195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.801195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.601195 (E_RNA) where: Base-Base interactions energy: -1065.373 where: short stacking energy: -466.497 Base-Backbone interact. energy: -0.596 local terms energy: -482.631516 where: bonds (distance) C4'-P energy: -80.343 bonds (distance) P-C4' energy: -72.681 flat angles C4'-P-C4' energy: -96.002 flat angles P-C4'-P energy: -75.433 tors. eta vs tors. theta energy: -158.173 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1759.864633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.864633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.064633 (E_RNA) where: Base-Base interactions energy: -995.282 where: short stacking energy: -430.263 Base-Backbone interact. energy: 2.330 local terms energy: -468.112470 where: bonds (distance) C4'-P energy: -82.329 bonds (distance) P-C4' energy: -84.846 flat angles C4'-P-C4' energy: -92.517 flat angles P-C4'-P energy: -65.324 tors. eta vs tors. theta energy: -143.096 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1717.380828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.380828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.380828 (E_RNA) where: Base-Base interactions energy: -992.047 where: short stacking energy: -410.234 Base-Backbone interact. energy: -1.354 local terms energy: -435.979251 where: bonds (distance) C4'-P energy: -79.757 bonds (distance) P-C4' energy: -73.736 flat angles C4'-P-C4' energy: -87.947 flat angles P-C4'-P energy: -60.791 tors. eta vs tors. theta energy: -133.749 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1609.194073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.194073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.994073 (E_RNA) where: Base-Base interactions energy: -872.743 where: short stacking energy: -345.024 Base-Backbone interact. energy: 2.315 local terms energy: -434.566006 where: bonds (distance) C4'-P energy: -82.984 bonds (distance) P-C4' energy: -82.746 flat angles C4'-P-C4' energy: -88.544 flat angles P-C4'-P energy: -60.882 tors. eta vs tors. theta energy: -119.409 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1568.223338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.223338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.223338 (E_RNA) where: Base-Base interactions energy: -880.758 where: short stacking energy: -349.586 Base-Backbone interact. energy: -1.547 local terms energy: -415.917851 where: bonds (distance) C4'-P energy: -86.306 bonds (distance) P-C4' energy: -73.564 flat angles C4'-P-C4' energy: -82.669 flat angles P-C4'-P energy: -46.201 tors. eta vs tors. theta energy: -127.177 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1497.103273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.103273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.703273 (E_RNA) where: Base-Base interactions energy: -858.746 where: short stacking energy: -322.223 Base-Backbone interact. energy: 3.811 local terms energy: -384.768686 where: bonds (distance) C4'-P energy: -78.084 bonds (distance) P-C4' energy: -66.583 flat angles C4'-P-C4' energy: -90.336 flat angles P-C4'-P energy: -39.538 tors. eta vs tors. theta energy: -110.228 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1374.662172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.662172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.662172 (E_RNA) where: Base-Base interactions energy: -769.146 where: short stacking energy: -292.347 Base-Backbone interact. energy: 0.705 local terms energy: -336.220711 where: bonds (distance) C4'-P energy: -79.160 bonds (distance) P-C4' energy: -59.230 flat angles C4'-P-C4' energy: -67.430 flat angles P-C4'-P energy: -46.472 tors. eta vs tors. theta energy: -83.929 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1168.750031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.750031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.350031 (E_RNA) where: Base-Base interactions energy: -621.158 where: short stacking energy: -253.768 Base-Backbone interact. energy: 0.790 local terms energy: -299.982033 where: bonds (distance) C4'-P energy: -59.201 bonds (distance) P-C4' energy: -65.516 flat angles C4'-P-C4' energy: -72.794 flat angles P-C4'-P energy: -42.373 tors. eta vs tors. theta energy: -60.099 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1907.192466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.192466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.992466 (E_RNA) where: Base-Base interactions energy: -1084.159 where: short stacking energy: -450.777 Base-Backbone interact. energy: 0.247 local terms energy: -519.080444 where: bonds (distance) C4'-P energy: -93.167 bonds (distance) P-C4' energy: -95.450 flat angles C4'-P-C4' energy: -107.125 flat angles P-C4'-P energy: -76.237 tors. eta vs tors. theta energy: -147.102 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1879.978582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.978582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.978582 (E_RNA) where: Base-Base interactions energy: -1079.952 where: short stacking energy: -473.455 Base-Backbone interact. energy: -1.503 local terms energy: -501.523326 where: bonds (distance) C4'-P energy: -78.958 bonds (distance) P-C4' energy: -99.528 flat angles C4'-P-C4' energy: -100.606 flat angles P-C4'-P energy: -64.842 tors. eta vs tors. theta energy: -157.589 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1816.555038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.555038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.755038 (E_RNA) where: Base-Base interactions energy: -1056.688 where: short stacking energy: -449.258 Base-Backbone interact. energy: -0.234 local terms energy: -478.833408 where: bonds (distance) C4'-P energy: -90.517 bonds (distance) P-C4' energy: -82.332 flat angles C4'-P-C4' energy: -87.560 flat angles P-C4'-P energy: -65.829 tors. eta vs tors. theta energy: -152.596 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1751.318937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.318937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.518937 (E_RNA) where: Base-Base interactions energy: -1011.541 where: short stacking energy: -420.576 Base-Backbone interact. energy: -0.043 local terms energy: -458.935145 where: bonds (distance) C4'-P energy: -92.115 bonds (distance) P-C4' energy: -75.732 flat angles C4'-P-C4' energy: -81.702 flat angles P-C4'-P energy: -64.461 tors. eta vs tors. theta energy: -144.924 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1728.031662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.031662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.831662 (E_RNA) where: Base-Base interactions energy: -996.843 where: short stacking energy: -414.585 Base-Backbone interact. energy: -0.400 local terms energy: -453.588026 where: bonds (distance) C4'-P energy: -84.289 bonds (distance) P-C4' energy: -86.306 flat angles C4'-P-C4' energy: -85.064 flat angles P-C4'-P energy: -64.678 tors. eta vs tors. theta energy: -133.250 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1677.612465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.612465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.812465 (E_RNA) where: Base-Base interactions energy: -936.119 where: short stacking energy: -394.586 Base-Backbone interact. energy: -2.448 local terms energy: -440.246193 where: bonds (distance) C4'-P energy: -75.177 bonds (distance) P-C4' energy: -84.145 flat angles C4'-P-C4' energy: -94.665 flat angles P-C4'-P energy: -54.764 tors. eta vs tors. theta energy: -131.495 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1582.136194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.136194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.136194 (E_RNA) where: Base-Base interactions energy: -895.694 where: short stacking energy: -368.105 Base-Backbone interact. energy: 1.066 local terms energy: -417.508560 where: bonds (distance) C4'-P energy: -80.748 bonds (distance) P-C4' energy: -69.747 flat angles C4'-P-C4' energy: -85.165 flat angles P-C4'-P energy: -59.314 tors. eta vs tors. theta energy: -122.535 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1438.590794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.590794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.990794 (E_RNA) where: Base-Base interactions energy: -796.661 where: short stacking energy: -305.933 Base-Backbone interact. energy: 0.471 local terms energy: -386.801206 where: bonds (distance) C4'-P energy: -78.748 bonds (distance) P-C4' energy: -76.301 flat angles C4'-P-C4' energy: -74.867 flat angles P-C4'-P energy: -53.250 tors. eta vs tors. theta energy: -103.636 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1414.587741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.587741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.587741 (E_RNA) where: Base-Base interactions energy: -762.101 where: short stacking energy: -304.664 Base-Backbone interact. energy: -0.552 local terms energy: -390.934501 where: bonds (distance) C4'-P energy: -69.425 bonds (distance) P-C4' energy: -86.644 flat angles C4'-P-C4' energy: -72.062 flat angles P-C4'-P energy: -68.198 tors. eta vs tors. theta energy: -94.605 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1186.039748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.039748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.439748 (E_RNA) where: Base-Base interactions energy: -620.518 where: short stacking energy: -258.672 Base-Backbone interact. energy: 0.472 local terms energy: -310.393867 where: bonds (distance) C4'-P energy: -57.051 bonds (distance) P-C4' energy: -61.033 flat angles C4'-P-C4' energy: -78.546 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -80.812 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1890.299778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.299778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.099778 (E_RNA) where: Base-Base interactions energy: -1081.352 where: short stacking energy: -467.515 Base-Backbone interact. energy: -2.546 local terms energy: -511.202293 where: bonds (distance) C4'-P energy: -94.872 bonds (distance) P-C4' energy: -91.098 flat angles C4'-P-C4' energy: -103.316 flat angles P-C4'-P energy: -64.696 tors. eta vs tors. theta energy: -157.220 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1879.179906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.179906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.579906 (E_RNA) where: Base-Base interactions energy: -1079.865 where: short stacking energy: -470.836 Base-Backbone interact. energy: -1.752 local terms energy: -505.962888 where: bonds (distance) C4'-P energy: -86.899 bonds (distance) P-C4' energy: -87.771 flat angles C4'-P-C4' energy: -107.793 flat angles P-C4'-P energy: -66.099 tors. eta vs tors. theta energy: -157.401 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1836.364017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.364017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.564017 (E_RNA) where: Base-Base interactions energy: -1052.679 where: short stacking energy: -452.031 Base-Backbone interact. energy: -0.129 local terms energy: -475.756634 where: bonds (distance) C4'-P energy: -77.780 bonds (distance) P-C4' energy: -74.099 flat angles C4'-P-C4' energy: -97.995 flat angles P-C4'-P energy: -68.849 tors. eta vs tors. theta energy: -157.034 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1754.923444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.923444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.523444 (E_RNA) where: Base-Base interactions energy: -989.208 where: short stacking energy: -434.937 Base-Backbone interact. energy: 1.402 local terms energy: -455.716608 where: bonds (distance) C4'-P energy: -76.949 bonds (distance) P-C4' energy: -80.879 flat angles C4'-P-C4' energy: -94.788 flat angles P-C4'-P energy: -60.133 tors. eta vs tors. theta energy: -142.968 Dist. restrs. and SS energy: -311.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1729.190505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.190505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.590505 (E_RNA) where: Base-Base interactions energy: -1011.657 where: short stacking energy: -423.514 Base-Backbone interact. energy: -1.246 local terms energy: -433.687208 where: bonds (distance) C4'-P energy: -75.907 bonds (distance) P-C4' energy: -85.361 flat angles C4'-P-C4' energy: -90.692 flat angles P-C4'-P energy: -53.880 tors. eta vs tors. theta energy: -127.847 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1668.393416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.393416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.593416 (E_RNA) where: Base-Base interactions energy: -959.768 where: short stacking energy: -386.575 Base-Backbone interact. energy: -2.957 local terms energy: -424.868447 where: bonds (distance) C4'-P energy: -72.042 bonds (distance) P-C4' energy: -75.092 flat angles C4'-P-C4' energy: -90.760 flat angles P-C4'-P energy: -57.099 tors. eta vs tors. theta energy: -129.876 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1566.011254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.011254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.811254 (E_RNA) where: Base-Base interactions energy: -874.492 where: short stacking energy: -361.965 Base-Backbone interact. energy: 0.161 local terms energy: -405.480148 where: bonds (distance) C4'-P energy: -77.911 bonds (distance) P-C4' energy: -73.786 flat angles C4'-P-C4' energy: -96.832 flat angles P-C4'-P energy: -40.741 tors. eta vs tors. theta energy: -116.210 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1440.578163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.578163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.978163 (E_RNA) where: Base-Base interactions energy: -808.322 where: short stacking energy: -316.148 Base-Backbone interact. energy: -1.546 local terms energy: -384.109974 where: bonds (distance) C4'-P energy: -57.031 bonds (distance) P-C4' energy: -74.082 flat angles C4'-P-C4' energy: -91.304 flat angles P-C4'-P energy: -58.628 tors. eta vs tors. theta energy: -103.065 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1371.266817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.266817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.266817 (E_RNA) where: Base-Base interactions energy: -762.359 where: short stacking energy: -294.190 Base-Backbone interact. energy: 9.903 local terms energy: -366.810274 where: bonds (distance) C4'-P energy: -58.799 bonds (distance) P-C4' energy: -79.659 flat angles C4'-P-C4' energy: -77.373 flat angles P-C4'-P energy: -55.374 tors. eta vs tors. theta energy: -95.606 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1245.679897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.679897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.679897 (E_RNA) where: Base-Base interactions energy: -659.714 where: short stacking energy: -266.840 Base-Backbone interact. energy: -1.492 local terms energy: -350.474306 where: bonds (distance) C4'-P energy: -60.667 bonds (distance) P-C4' energy: -72.344 flat angles C4'-P-C4' energy: -63.071 flat angles P-C4'-P energy: -68.832 tors. eta vs tors. theta energy: -85.560 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1891.486127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.486127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.486127 (E_RNA) where: Base-Base interactions energy: -1090.577 where: short stacking energy: -462.129 Base-Backbone interact. energy: -1.402 local terms energy: -511.506236 where: bonds (distance) C4'-P energy: -87.826 bonds (distance) P-C4' energy: -94.077 flat angles C4'-P-C4' energy: -101.146 flat angles P-C4'-P energy: -73.736 tors. eta vs tors. theta energy: -154.722 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1859.028630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.028630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.628630 (E_RNA) where: Base-Base interactions energy: -1065.060 where: short stacking energy: -451.797 Base-Backbone interact. energy: -1.310 local terms energy: -508.258800 where: bonds (distance) C4'-P energy: -94.092 bonds (distance) P-C4' energy: -79.134 flat angles C4'-P-C4' energy: -109.435 flat angles P-C4'-P energy: -73.516 tors. eta vs tors. theta energy: -152.081 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1840.742586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.742586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.742586 (E_RNA) where: Base-Base interactions energy: -1051.175 where: short stacking energy: -443.660 Base-Backbone interact. energy: -0.436 local terms energy: -492.132042 where: bonds (distance) C4'-P energy: -92.550 bonds (distance) P-C4' energy: -88.362 flat angles C4'-P-C4' energy: -101.119 flat angles P-C4'-P energy: -61.067 tors. eta vs tors. theta energy: -149.034 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1747.662766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.662766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.662766 (E_RNA) where: Base-Base interactions energy: -1007.790 where: short stacking energy: -396.313 Base-Backbone interact. energy: 1.258 local terms energy: -453.130797 where: bonds (distance) C4'-P energy: -74.967 bonds (distance) P-C4' energy: -87.841 flat angles C4'-P-C4' energy: -97.096 flat angles P-C4'-P energy: -59.532 tors. eta vs tors. theta energy: -133.694 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1748.376000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.376000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.776000 (E_RNA) where: Base-Base interactions energy: -1025.051 where: short stacking energy: -429.961 Base-Backbone interact. energy: -1.166 local terms energy: -439.559117 where: bonds (distance) C4'-P energy: -74.700 bonds (distance) P-C4' energy: -75.025 flat angles C4'-P-C4' energy: -91.886 flat angles P-C4'-P energy: -63.364 tors. eta vs tors. theta energy: -134.584 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1622.794285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.794285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.394285 (E_RNA) where: Base-Base interactions energy: -908.931 where: short stacking energy: -390.446 Base-Backbone interact. energy: 5.045 local terms energy: -434.508735 where: bonds (distance) C4'-P energy: -66.523 bonds (distance) P-C4' energy: -73.922 flat angles C4'-P-C4' energy: -95.422 flat angles P-C4'-P energy: -67.749 tors. eta vs tors. theta energy: -130.893 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1600.881607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.881607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.481607 (E_RNA) where: Base-Base interactions energy: -914.677 where: short stacking energy: -383.922 Base-Backbone interact. energy: -1.653 local terms energy: -400.151973 where: bonds (distance) C4'-P energy: -72.923 bonds (distance) P-C4' energy: -74.983 flat angles C4'-P-C4' energy: -86.998 flat angles P-C4'-P energy: -40.261 tors. eta vs tors. theta energy: -124.988 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1449.083806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.083806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.083806 (E_RNA) where: Base-Base interactions energy: -827.263 where: short stacking energy: -348.952 Base-Backbone interact. energy: -1.029 local terms energy: -386.791478 where: bonds (distance) C4'-P energy: -65.021 bonds (distance) P-C4' energy: -72.778 flat angles C4'-P-C4' energy: -86.624 flat angles P-C4'-P energy: -57.982 tors. eta vs tors. theta energy: -104.386 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1281.666074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.666074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.666074 (E_RNA) where: Base-Base interactions energy: -730.494 where: short stacking energy: -280.968 Base-Backbone interact. energy: 2.799 local terms energy: -310.970908 where: bonds (distance) C4'-P energy: -60.259 bonds (distance) P-C4' energy: -63.251 flat angles C4'-P-C4' energy: -61.449 flat angles P-C4'-P energy: -55.654 tors. eta vs tors. theta energy: -70.357 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1298.456836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.456836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.056836 (E_RNA) where: Base-Base interactions energy: -689.339 where: short stacking energy: -263.403 Base-Backbone interact. energy: 0.516 local terms energy: -361.234289 where: bonds (distance) C4'-P energy: -74.599 bonds (distance) P-C4' energy: -86.459 flat angles C4'-P-C4' energy: -70.901 flat angles P-C4'-P energy: -50.068 tors. eta vs tors. theta energy: -79.207 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1897.930101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.930101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.330101 (E_RNA) where: Base-Base interactions energy: -1083.481 where: short stacking energy: -452.733 Base-Backbone interact. energy: -2.255 local terms energy: -529.593636 where: bonds (distance) C4'-P energy: -97.397 bonds (distance) P-C4' energy: -91.709 flat angles C4'-P-C4' energy: -107.454 flat angles P-C4'-P energy: -75.988 tors. eta vs tors. theta energy: -157.045 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1895.238412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.238412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.038412 (E_RNA) where: Base-Base interactions energy: -1096.140 where: short stacking energy: -491.683 Base-Backbone interact. energy: 0.213 local terms energy: -495.112049 where: bonds (distance) C4'-P energy: -89.219 bonds (distance) P-C4' energy: -82.005 flat angles C4'-P-C4' energy: -98.679 flat angles P-C4'-P energy: -71.665 tors. eta vs tors. theta energy: -153.544 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1836.308324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.308324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.508324 (E_RNA) where: Base-Base interactions energy: -1040.499 where: short stacking energy: -442.787 Base-Backbone interact. energy: -1.549 local terms energy: -495.459874 where: bonds (distance) C4'-P energy: -86.321 bonds (distance) P-C4' energy: -81.990 flat angles C4'-P-C4' energy: -104.506 flat angles P-C4'-P energy: -69.233 tors. eta vs tors. theta energy: -153.410 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1747.219796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.219796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.419796 (E_RNA) where: Base-Base interactions energy: -993.958 where: short stacking energy: -417.660 Base-Backbone interact. energy: -2.619 local terms energy: -451.842179 where: bonds (distance) C4'-P energy: -64.576 bonds (distance) P-C4' energy: -88.440 flat angles C4'-P-C4' energy: -98.085 flat angles P-C4'-P energy: -62.699 tors. eta vs tors. theta energy: -138.042 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1765.107866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.107866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.707866 (E_RNA) where: Base-Base interactions energy: -1023.521 where: short stacking energy: -422.306 Base-Backbone interact. energy: -1.837 local terms energy: -446.349368 where: bonds (distance) C4'-P energy: -83.038 bonds (distance) P-C4' energy: -76.395 flat angles C4'-P-C4' energy: -91.091 flat angles P-C4'-P energy: -71.659 tors. eta vs tors. theta energy: -124.166 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1690.707712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.707712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.307712 (E_RNA) where: Base-Base interactions energy: -946.081 where: short stacking energy: -404.936 Base-Backbone interact. energy: -0.729 local terms energy: -459.498465 where: bonds (distance) C4'-P energy: -80.864 bonds (distance) P-C4' energy: -78.313 flat angles C4'-P-C4' energy: -91.535 flat angles P-C4'-P energy: -72.220 tors. eta vs tors. theta energy: -136.566 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1560.718144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.718144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.518144 (E_RNA) where: Base-Base interactions energy: -854.508 where: short stacking energy: -362.626 Base-Backbone interact. energy: 5.343 local terms energy: -425.353655 where: bonds (distance) C4'-P energy: -77.250 bonds (distance) P-C4' energy: -83.530 flat angles C4'-P-C4' energy: -80.277 flat angles P-C4'-P energy: -61.899 tors. eta vs tors. theta energy: -122.397 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1326.768254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.768254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.368254 (E_RNA) where: Base-Base interactions energy: -732.324 where: short stacking energy: -288.495 Base-Backbone interact. energy: 3.589 local terms energy: -349.632994 where: bonds (distance) C4'-P energy: -77.938 bonds (distance) P-C4' energy: -73.346 flat angles C4'-P-C4' energy: -83.638 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -87.298 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1335.314155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.314155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.114155 (E_RNA) where: Base-Base interactions energy: -740.361 where: short stacking energy: -288.661 Base-Backbone interact. energy: 4.823 local terms energy: -358.575687 where: bonds (distance) C4'-P energy: -76.087 bonds (distance) P-C4' energy: -86.300 flat angles C4'-P-C4' energy: -76.799 flat angles P-C4'-P energy: -38.387 tors. eta vs tors. theta energy: -81.004 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1317.695385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.695385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.895385 (E_RNA) where: Base-Base interactions energy: -733.211 where: short stacking energy: -297.575 Base-Backbone interact. energy: 4.632 local terms energy: -335.316399 where: bonds (distance) C4'-P energy: -65.554 bonds (distance) P-C4' energy: -73.606 flat angles C4'-P-C4' energy: -66.072 flat angles P-C4'-P energy: -44.481 tors. eta vs tors. theta energy: -85.603 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1927.201768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.201768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.801768 (E_RNA) where: Base-Base interactions energy: -1105.352 where: short stacking energy: -467.087 Base-Backbone interact. energy: 1.707 local terms energy: -521.156988 where: bonds (distance) C4'-P energy: -103.017 bonds (distance) P-C4' energy: -92.095 flat angles C4'-P-C4' energy: -102.157 flat angles P-C4'-P energy: -64.896 tors. eta vs tors. theta energy: -158.991 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1856.111677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.111677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.511677 (E_RNA) where: Base-Base interactions energy: -1088.699 where: short stacking energy: -437.571 Base-Backbone interact. energy: -1.874 local terms energy: -491.938665 where: bonds (distance) C4'-P energy: -78.008 bonds (distance) P-C4' energy: -89.189 flat angles C4'-P-C4' energy: -102.856 flat angles P-C4'-P energy: -71.735 tors. eta vs tors. theta energy: -150.150 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1815.338514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.338514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.938514 (E_RNA) where: Base-Base interactions energy: -1051.472 where: short stacking energy: -445.180 Base-Backbone interact. energy: 0.547 local terms energy: -471.013452 where: bonds (distance) C4'-P energy: -81.184 bonds (distance) P-C4' energy: -74.151 flat angles C4'-P-C4' energy: -100.102 flat angles P-C4'-P energy: -71.453 tors. eta vs tors. theta energy: -144.123 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1770.363165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.363165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.763165 (E_RNA) where: Base-Base interactions energy: -1022.914 where: short stacking energy: -422.784 Base-Backbone interact. energy: -0.186 local terms energy: -464.663055 where: bonds (distance) C4'-P energy: -71.532 bonds (distance) P-C4' energy: -84.110 flat angles C4'-P-C4' energy: -101.912 flat angles P-C4'-P energy: -62.875 tors. eta vs tors. theta energy: -144.234 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1744.310315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.310315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.310315 (E_RNA) where: Base-Base interactions energy: -1012.503 where: short stacking energy: -393.517 Base-Backbone interact. energy: -1.629 local terms energy: -460.178701 where: bonds (distance) C4'-P energy: -71.436 bonds (distance) P-C4' energy: -86.237 flat angles C4'-P-C4' energy: -92.180 flat angles P-C4'-P energy: -73.355 tors. eta vs tors. theta energy: -136.971 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1647.288561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.288561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.888561 (E_RNA) where: Base-Base interactions energy: -917.040 where: short stacking energy: -362.647 Base-Backbone interact. energy: 2.995 local terms energy: -448.843409 where: bonds (distance) C4'-P energy: -83.199 bonds (distance) P-C4' energy: -87.837 flat angles C4'-P-C4' energy: -94.549 flat angles P-C4'-P energy: -58.122 tors. eta vs tors. theta energy: -125.137 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1576.664576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.664576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.264576 (E_RNA) where: Base-Base interactions energy: -883.511 where: short stacking energy: -372.787 Base-Backbone interact. energy: -0.999 local terms energy: -407.754128 where: bonds (distance) C4'-P energy: -89.377 bonds (distance) P-C4' energy: -56.485 flat angles C4'-P-C4' energy: -87.124 flat angles P-C4'-P energy: -51.634 tors. eta vs tors. theta energy: -123.134 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1372.325503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.325503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.325503 (E_RNA) where: Base-Base interactions energy: -780.782 where: short stacking energy: -322.194 Base-Backbone interact. energy: -1.156 local terms energy: -320.388259 where: bonds (distance) C4'-P energy: -52.799 bonds (distance) P-C4' energy: -59.669 flat angles C4'-P-C4' energy: -81.509 flat angles P-C4'-P energy: -42.613 tors. eta vs tors. theta energy: -83.798 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1314.172072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.172072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.772072 (E_RNA) where: Base-Base interactions energy: -735.512 where: short stacking energy: -281.586 Base-Backbone interact. energy: -1.889 local terms energy: -346.371172 where: bonds (distance) C4'-P energy: -64.552 bonds (distance) P-C4' energy: -77.758 flat angles C4'-P-C4' energy: -70.970 flat angles P-C4'-P energy: -52.564 tors. eta vs tors. theta energy: -80.528 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1316.368470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.368470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.568470 (E_RNA) where: Base-Base interactions energy: -725.258 where: short stacking energy: -275.269 Base-Backbone interact. energy: -0.382 local terms energy: -345.928480 where: bonds (distance) C4'-P energy: -83.383 bonds (distance) P-C4' energy: -57.031 flat angles C4'-P-C4' energy: -79.549 flat angles P-C4'-P energy: -47.217 tors. eta vs tors. theta energy: -78.748 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1919.116419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.116419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.316419 (E_RNA) where: Base-Base interactions energy: -1093.046 where: short stacking energy: -472.552 Base-Backbone interact. energy: -2.398 local terms energy: -515.872206 where: bonds (distance) C4'-P energy: -87.807 bonds (distance) P-C4' energy: -92.925 flat angles C4'-P-C4' energy: -105.661 flat angles P-C4'-P energy: -67.158 tors. eta vs tors. theta energy: -162.321 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1868.169151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.169151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.769151 (E_RNA) where: Base-Base interactions energy: -1086.206 where: short stacking energy: -433.251 Base-Backbone interact. energy: 5.276 local terms energy: -493.838550 where: bonds (distance) C4'-P energy: -90.457 bonds (distance) P-C4' energy: -90.042 flat angles C4'-P-C4' energy: -91.492 flat angles P-C4'-P energy: -66.796 tors. eta vs tors. theta energy: -155.051 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1834.409232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.409232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.409232 (E_RNA) where: Base-Base interactions energy: -1056.988 where: short stacking energy: -458.331 Base-Backbone interact. energy: 1.631 local terms energy: -482.052126 where: bonds (distance) C4'-P energy: -81.038 bonds (distance) P-C4' energy: -92.000 flat angles C4'-P-C4' energy: -97.268 flat angles P-C4'-P energy: -54.805 tors. eta vs tors. theta energy: -156.942 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1786.052586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.052586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.252586 (E_RNA) where: Base-Base interactions energy: -1031.820 where: short stacking energy: -415.573 Base-Backbone interact. energy: -1.109 local terms energy: -481.323248 where: bonds (distance) C4'-P energy: -78.303 bonds (distance) P-C4' energy: -79.417 flat angles C4'-P-C4' energy: -108.298 flat angles P-C4'-P energy: -73.528 tors. eta vs tors. theta energy: -141.776 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1696.227155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.227155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.827155 (E_RNA) where: Base-Base interactions energy: -964.773 where: short stacking energy: -397.208 Base-Backbone interact. energy: 0.883 local terms energy: -456.937704 where: bonds (distance) C4'-P energy: -73.086 bonds (distance) P-C4' energy: -83.465 flat angles C4'-P-C4' energy: -96.386 flat angles P-C4'-P energy: -64.200 tors. eta vs tors. theta energy: -139.801 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1647.021729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.021729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.821729 (E_RNA) where: Base-Base interactions energy: -922.601 where: short stacking energy: -378.810 Base-Backbone interact. energy: -0.455 local terms energy: -446.765810 where: bonds (distance) C4'-P energy: -82.868 bonds (distance) P-C4' energy: -89.836 flat angles C4'-P-C4' energy: -93.426 flat angles P-C4'-P energy: -53.590 tors. eta vs tors. theta energy: -127.046 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1597.798609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.798609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.998609 (E_RNA) where: Base-Base interactions energy: -892.452 where: short stacking energy: -384.169 Base-Backbone interact. energy: -1.515 local terms energy: -423.032326 where: bonds (distance) C4'-P energy: -66.720 bonds (distance) P-C4' energy: -78.951 flat angles C4'-P-C4' energy: -94.835 flat angles P-C4'-P energy: -52.000 tors. eta vs tors. theta energy: -130.527 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1394.159880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.159880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.559880 (E_RNA) where: Base-Base interactions energy: -775.419 where: short stacking energy: -297.185 Base-Backbone interact. energy: 1.285 local terms energy: -355.425798 where: bonds (distance) C4'-P energy: -67.077 bonds (distance) P-C4' energy: -66.369 flat angles C4'-P-C4' energy: -84.692 flat angles P-C4'-P energy: -46.218 tors. eta vs tors. theta energy: -91.069 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1338.442250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.442250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.242250 (E_RNA) where: Base-Base interactions energy: -719.138 where: short stacking energy: -288.003 Base-Backbone interact. energy: -0.623 local terms energy: -377.480788 where: bonds (distance) C4'-P energy: -64.768 bonds (distance) P-C4' energy: -76.749 flat angles C4'-P-C4' energy: -91.390 flat angles P-C4'-P energy: -52.698 tors. eta vs tors. theta energy: -91.876 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1308.358680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.358680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.758680 (E_RNA) where: Base-Base interactions energy: -708.607 where: short stacking energy: -268.771 Base-Backbone interact. energy: -0.730 local terms energy: -352.421949 where: bonds (distance) C4'-P energy: -61.337 bonds (distance) P-C4' energy: -65.877 flat angles C4'-P-C4' energy: -87.224 flat angles P-C4'-P energy: -49.025 tors. eta vs tors. theta energy: -88.960 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1887.226052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.226052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.426052 (E_RNA) where: Base-Base interactions energy: -1102.172 where: short stacking energy: -453.100 Base-Backbone interact. energy: -1.641 local terms energy: -484.613746 where: bonds (distance) C4'-P energy: -81.510 bonds (distance) P-C4' energy: -86.656 flat angles C4'-P-C4' energy: -98.912 flat angles P-C4'-P energy: -68.125 tors. eta vs tors. theta energy: -149.411 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1897.169864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.169864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.569864 (E_RNA) where: Base-Base interactions energy: -1099.729 where: short stacking energy: -477.840 Base-Backbone interact. energy: -2.051 local terms energy: -485.789627 where: bonds (distance) C4'-P energy: -67.435 bonds (distance) P-C4' energy: -83.863 flat angles C4'-P-C4' energy: -107.514 flat angles P-C4'-P energy: -66.214 tors. eta vs tors. theta energy: -160.763 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1825.164076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.164076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.164076 (E_RNA) where: Base-Base interactions energy: -1036.462 where: short stacking energy: -435.619 Base-Backbone interact. energy: -0.085 local terms energy: -491.616152 where: bonds (distance) C4'-P energy: -97.525 bonds (distance) P-C4' energy: -91.765 flat angles C4'-P-C4' energy: -97.804 flat angles P-C4'-P energy: -68.271 tors. eta vs tors. theta energy: -136.252 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1811.267598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.267598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.667598 (E_RNA) where: Base-Base interactions energy: -1024.855 where: short stacking energy: -438.111 Base-Backbone interact. energy: -0.748 local terms energy: -485.064661 where: bonds (distance) C4'-P energy: -84.457 bonds (distance) P-C4' energy: -88.862 flat angles C4'-P-C4' energy: -95.321 flat angles P-C4'-P energy: -70.943 tors. eta vs tors. theta energy: -145.481 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1688.056414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.056414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.656414 (E_RNA) where: Base-Base interactions energy: -981.884 where: short stacking energy: -412.619 Base-Backbone interact. energy: 2.037 local terms energy: -441.809521 where: bonds (distance) C4'-P energy: -84.841 bonds (distance) P-C4' energy: -73.967 flat angles C4'-P-C4' energy: -95.015 flat angles P-C4'-P energy: -56.831 tors. eta vs tors. theta energy: -131.155 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1657.611073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.611073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.211073 (E_RNA) where: Base-Base interactions energy: -964.310 where: short stacking energy: -401.857 Base-Backbone interact. energy: 0.182 local terms energy: -409.083130 where: bonds (distance) C4'-P energy: -67.154 bonds (distance) P-C4' energy: -60.297 flat angles C4'-P-C4' energy: -92.450 flat angles P-C4'-P energy: -58.772 tors. eta vs tors. theta energy: -130.410 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1560.755293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.755293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.355293 (E_RNA) where: Base-Base interactions energy: -886.679 where: short stacking energy: -370.760 Base-Backbone interact. energy: 1.485 local terms energy: -400.161251 where: bonds (distance) C4'-P energy: -76.631 bonds (distance) P-C4' energy: -75.503 flat angles C4'-P-C4' energy: -73.115 flat angles P-C4'-P energy: -56.774 tors. eta vs tors. theta energy: -118.139 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1427.812549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.812549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.612549 (E_RNA) where: Base-Base interactions energy: -795.296 where: short stacking energy: -307.331 Base-Backbone interact. energy: -1.352 local terms energy: -371.965319 where: bonds (distance) C4'-P energy: -65.802 bonds (distance) P-C4' energy: -72.542 flat angles C4'-P-C4' energy: -84.648 flat angles P-C4'-P energy: -54.707 tors. eta vs tors. theta energy: -94.268 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1306.361863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.361863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.361863 (E_RNA) where: Base-Base interactions energy: -709.747 where: short stacking energy: -257.091 Base-Backbone interact. energy: 2.324 local terms energy: -337.938860 where: bonds (distance) C4'-P energy: -71.261 bonds (distance) P-C4' energy: -71.415 flat angles C4'-P-C4' energy: -78.367 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -84.471 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1289.104214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.104214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.304214 (E_RNA) where: Base-Base interactions energy: -737.217 where: short stacking energy: -280.043 Base-Backbone interact. energy: -0.691 local terms energy: -297.396256 where: bonds (distance) C4'-P energy: -66.161 bonds (distance) P-C4' energy: -67.645 flat angles C4'-P-C4' energy: -58.048 flat angles P-C4'-P energy: -42.285 tors. eta vs tors. theta energy: -63.258 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1887.549151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.549151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.149151 (E_RNA) where: Base-Base interactions energy: -1080.287 where: short stacking energy: -451.437 Base-Backbone interact. energy: -0.964 local terms energy: -494.898229 where: bonds (distance) C4'-P energy: -90.934 bonds (distance) P-C4' energy: -84.754 flat angles C4'-P-C4' energy: -100.249 flat angles P-C4'-P energy: -68.801 tors. eta vs tors. theta energy: -150.160 Dist. restrs. and SS energy: -311.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1907.633439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.633439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.633439 (E_RNA) where: Base-Base interactions energy: -1092.825 where: short stacking energy: -487.022 Base-Backbone interact. energy: 2.142 local terms energy: -510.951024 where: bonds (distance) C4'-P energy: -89.358 bonds (distance) P-C4' energy: -88.267 flat angles C4'-P-C4' energy: -102.112 flat angles P-C4'-P energy: -73.036 tors. eta vs tors. theta energy: -158.179 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1803.160703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.160703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.760703 (E_RNA) where: Base-Base interactions energy: -1033.546 where: short stacking energy: -415.068 Base-Backbone interact. energy: -0.721 local terms energy: -475.494046 where: bonds (distance) C4'-P energy: -85.357 bonds (distance) P-C4' energy: -82.753 flat angles C4'-P-C4' energy: -98.455 flat angles P-C4'-P energy: -68.903 tors. eta vs tors. theta energy: -140.026 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1791.059325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.059325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.659325 (E_RNA) where: Base-Base interactions energy: -1033.206 where: short stacking energy: -433.166 Base-Backbone interact. energy: 0.142 local terms energy: -464.595262 where: bonds (distance) C4'-P energy: -76.517 bonds (distance) P-C4' energy: -82.534 flat angles C4'-P-C4' energy: -100.228 flat angles P-C4'-P energy: -64.385 tors. eta vs tors. theta energy: -140.931 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1734.128246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.128246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.128246 (E_RNA) where: Base-Base interactions energy: -1001.416 where: short stacking energy: -430.214 Base-Backbone interact. energy: -1.774 local terms energy: -442.937711 where: bonds (distance) C4'-P energy: -66.638 bonds (distance) P-C4' energy: -79.402 flat angles C4'-P-C4' energy: -87.774 flat angles P-C4'-P energy: -60.041 tors. eta vs tors. theta energy: -149.082 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1686.168830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.168830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.368830 (E_RNA) where: Base-Base interactions energy: -968.685 where: short stacking energy: -388.183 Base-Backbone interact. energy: -3.731 local terms energy: -414.952630 where: bonds (distance) C4'-P energy: -69.041 bonds (distance) P-C4' energy: -72.422 flat angles C4'-P-C4' energy: -87.159 flat angles P-C4'-P energy: -54.593 tors. eta vs tors. theta energy: -131.738 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1560.480998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.480998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.280998 (E_RNA) where: Base-Base interactions energy: -856.437 where: short stacking energy: -358.915 Base-Backbone interact. energy: 2.921 local terms energy: -429.765335 where: bonds (distance) C4'-P energy: -73.056 bonds (distance) P-C4' energy: -78.964 flat angles C4'-P-C4' energy: -91.704 flat angles P-C4'-P energy: -63.816 tors. eta vs tors. theta energy: -122.227 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1420.849354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.849354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.649354 (E_RNA) where: Base-Base interactions energy: -811.283 where: short stacking energy: -337.341 Base-Backbone interact. energy: -2.474 local terms energy: -374.892408 where: bonds (distance) C4'-P energy: -53.982 bonds (distance) P-C4' energy: -82.642 flat angles C4'-P-C4' energy: -82.224 flat angles P-C4'-P energy: -57.334 tors. eta vs tors. theta energy: -98.711 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1290.596127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.596127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.796127 (E_RNA) where: Base-Base interactions energy: -688.631 where: short stacking energy: -271.927 Base-Backbone interact. energy: 0.196 local terms energy: -348.360722 where: bonds (distance) C4'-P energy: -60.056 bonds (distance) P-C4' energy: -71.284 flat angles C4'-P-C4' energy: -86.166 flat angles P-C4'-P energy: -51.149 tors. eta vs tors. theta energy: -79.706 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1269.325573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.325573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.925573 (E_RNA) where: Base-Base interactions energy: -672.444 where: short stacking energy: -263.983 Base-Backbone interact. energy: -2.765 local terms energy: -327.716449 where: bonds (distance) C4'-P energy: -82.227 bonds (distance) P-C4' energy: -69.978 flat angles C4'-P-C4' energy: -83.135 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -64.244 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1877.414879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.414879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.214879 (E_RNA) where: Base-Base interactions energy: -1087.401 where: short stacking energy: -436.685 Base-Backbone interact. energy: -1.498 local terms energy: -502.315737 where: bonds (distance) C4'-P energy: -92.790 bonds (distance) P-C4' energy: -98.054 flat angles C4'-P-C4' energy: -97.434 flat angles P-C4'-P energy: -64.145 tors. eta vs tors. theta energy: -149.893 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1895.861289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.861289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.061289 (E_RNA) where: Base-Base interactions energy: -1095.792 where: short stacking energy: -470.224 Base-Backbone interact. energy: 1.945 local terms energy: -503.214782 where: bonds (distance) C4'-P energy: -89.914 bonds (distance) P-C4' energy: -82.670 flat angles C4'-P-C4' energy: -103.771 flat angles P-C4'-P energy: -65.539 tors. eta vs tors. theta energy: -161.320 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1831.797289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.797289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.397289 (E_RNA) where: Base-Base interactions energy: -1072.586 where: short stacking energy: -436.566 Base-Backbone interact. energy: -1.351 local terms energy: -473.460448 where: bonds (distance) C4'-P energy: -81.187 bonds (distance) P-C4' energy: -88.521 flat angles C4'-P-C4' energy: -97.478 flat angles P-C4'-P energy: -57.976 tors. eta vs tors. theta energy: -148.299 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1774.341079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.341079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.741079 (E_RNA) where: Base-Base interactions energy: -1032.841 where: short stacking energy: -416.025 Base-Backbone interact. energy: 1.427 local terms energy: -460.326975 where: bonds (distance) C4'-P energy: -75.978 bonds (distance) P-C4' energy: -95.974 flat angles C4'-P-C4' energy: -91.503 flat angles P-C4'-P energy: -57.211 tors. eta vs tors. theta energy: -139.662 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1703.515184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.515184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.915184 (E_RNA) where: Base-Base interactions energy: -993.611 where: short stacking energy: -393.885 Base-Backbone interact. energy: -2.123 local terms energy: -452.181307 where: bonds (distance) C4'-P energy: -79.550 bonds (distance) P-C4' energy: -80.890 flat angles C4'-P-C4' energy: -96.483 flat angles P-C4'-P energy: -62.565 tors. eta vs tors. theta energy: -132.694 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1682.722489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.722489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.322489 (E_RNA) where: Base-Base interactions energy: -977.308 where: short stacking energy: -415.224 Base-Backbone interact. energy: -1.899 local terms energy: -419.115542 where: bonds (distance) C4'-P energy: -73.919 bonds (distance) P-C4' energy: -71.646 flat angles C4'-P-C4' energy: -91.782 flat angles P-C4'-P energy: -49.178 tors. eta vs tors. theta energy: -132.591 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1566.174995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.174995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.774995 (E_RNA) where: Base-Base interactions energy: -878.984 where: short stacking energy: -374.565 Base-Backbone interact. energy: 0.344 local terms energy: -394.134834 where: bonds (distance) C4'-P energy: -62.596 bonds (distance) P-C4' energy: -72.636 flat angles C4'-P-C4' energy: -76.644 flat angles P-C4'-P energy: -55.379 tors. eta vs tors. theta energy: -126.880 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1367.455092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.455092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.855092 (E_RNA) where: Base-Base interactions energy: -767.733 where: short stacking energy: -308.630 Base-Backbone interact. energy: -0.626 local terms energy: -379.495976 where: bonds (distance) C4'-P energy: -75.755 bonds (distance) P-C4' energy: -76.022 flat angles C4'-P-C4' energy: -85.669 flat angles P-C4'-P energy: -51.156 tors. eta vs tors. theta energy: -90.894 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1340.121736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.121736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.721736 (E_RNA) where: Base-Base interactions energy: -747.523 where: short stacking energy: -299.165 Base-Backbone interact. energy: 0.285 local terms energy: -344.484643 where: bonds (distance) C4'-P energy: -79.986 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -76.726 flat angles P-C4'-P energy: -43.207 tors. eta vs tors. theta energy: -96.152 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1219.304097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.304097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.504097 (E_RNA) where: Base-Base interactions energy: -656.865 where: short stacking energy: -264.681 Base-Backbone interact. energy: 1.892 local terms energy: -328.531595 where: bonds (distance) C4'-P energy: -71.278 bonds (distance) P-C4' energy: -55.051 flat angles C4'-P-C4' energy: -80.184 flat angles P-C4'-P energy: -44.444 tors. eta vs tors. theta energy: -77.574 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1900.574521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.574521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.374521 (E_RNA) where: Base-Base interactions energy: -1122.083 where: short stacking energy: -448.605 Base-Backbone interact. energy: -1.200 local terms energy: -491.091254 where: bonds (distance) C4'-P energy: -91.391 bonds (distance) P-C4' energy: -89.474 flat angles C4'-P-C4' energy: -99.197 flat angles P-C4'-P energy: -63.204 tors. eta vs tors. theta energy: -147.826 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1888.582811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.582811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.782811 (E_RNA) where: Base-Base interactions energy: -1090.609 where: short stacking energy: -472.058 Base-Backbone interact. energy: -2.945 local terms energy: -496.228789 where: bonds (distance) C4'-P energy: -75.519 bonds (distance) P-C4' energy: -86.796 flat angles C4'-P-C4' energy: -96.143 flat angles P-C4'-P energy: -71.270 tors. eta vs tors. theta energy: -166.500 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1815.034784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.034784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.634784 (E_RNA) where: Base-Base interactions energy: -1039.192 where: short stacking energy: -441.493 Base-Backbone interact. energy: -1.702 local terms energy: -471.740754 where: bonds (distance) C4'-P energy: -84.601 bonds (distance) P-C4' energy: -75.655 flat angles C4'-P-C4' energy: -86.086 flat angles P-C4'-P energy: -74.065 tors. eta vs tors. theta energy: -151.333 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1780.870977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.870977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.870977 (E_RNA) where: Base-Base interactions energy: -1010.886 where: short stacking energy: -414.555 Base-Backbone interact. energy: -1.842 local terms energy: -489.142836 where: bonds (distance) C4'-P energy: -84.623 bonds (distance) P-C4' energy: -91.187 flat angles C4'-P-C4' energy: -104.946 flat angles P-C4'-P energy: -64.102 tors. eta vs tors. theta energy: -144.285 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1684.136375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.136375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.536375 (E_RNA) where: Base-Base interactions energy: -940.100 where: short stacking energy: -406.507 Base-Backbone interact. energy: 2.151 local terms energy: -445.586726 where: bonds (distance) C4'-P energy: -75.060 bonds (distance) P-C4' energy: -82.906 flat angles C4'-P-C4' energy: -79.883 flat angles P-C4'-P energy: -70.598 tors. eta vs tors. theta energy: -137.140 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1687.575573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.575573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.375573 (E_RNA) where: Base-Base interactions energy: -946.842 where: short stacking energy: -397.432 Base-Backbone interact. energy: 2.154 local terms energy: -456.687893 where: bonds (distance) C4'-P energy: -76.922 bonds (distance) P-C4' energy: -93.784 flat angles C4'-P-C4' energy: -87.497 flat angles P-C4'-P energy: -64.635 tors. eta vs tors. theta energy: -133.851 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1568.233259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.233259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.033259 (E_RNA) where: Base-Base interactions energy: -896.807 where: short stacking energy: -364.137 Base-Backbone interact. energy: 1.255 local terms energy: -395.480993 where: bonds (distance) C4'-P energy: -82.147 bonds (distance) P-C4' energy: -61.216 flat angles C4'-P-C4' energy: -86.837 flat angles P-C4'-P energy: -54.097 tors. eta vs tors. theta energy: -111.184 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1360.980684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.980684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.380684 (E_RNA) where: Base-Base interactions energy: -747.032 where: short stacking energy: -293.045 Base-Backbone interact. energy: -0.623 local terms energy: -366.725036 where: bonds (distance) C4'-P energy: -61.233 bonds (distance) P-C4' energy: -74.337 flat angles C4'-P-C4' energy: -87.245 flat angles P-C4'-P energy: -55.048 tors. eta vs tors. theta energy: -88.862 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1354.527650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.527650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.727650 (E_RNA) where: Base-Base interactions energy: -725.384 where: short stacking energy: -268.768 Base-Backbone interact. energy: -0.416 local terms energy: -374.927280 where: bonds (distance) C4'-P energy: -78.696 bonds (distance) P-C4' energy: -84.035 flat angles C4'-P-C4' energy: -83.351 flat angles P-C4'-P energy: -48.227 tors. eta vs tors. theta energy: -80.618 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1201.218445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.218445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.818445 (E_RNA) where: Base-Base interactions energy: -654.101 where: short stacking energy: -241.127 Base-Backbone interact. energy: 5.593 local terms energy: -331.310448 where: bonds (distance) C4'-P energy: -64.891 bonds (distance) P-C4' energy: -98.760 flat angles C4'-P-C4' energy: -55.934 flat angles P-C4'-P energy: -52.193 tors. eta vs tors. theta energy: -59.532 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1922.277005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.277005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.477005 (E_RNA) where: Base-Base interactions energy: -1113.548 where: short stacking energy: -483.628 Base-Backbone interact. energy: -0.478 local terms energy: -509.450641 where: bonds (distance) C4'-P energy: -95.201 bonds (distance) P-C4' energy: -86.234 flat angles C4'-P-C4' energy: -103.108 flat angles P-C4'-P energy: -66.389 tors. eta vs tors. theta energy: -158.519 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1847.333449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.333449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.733449 (E_RNA) where: Base-Base interactions energy: -1097.207 where: short stacking energy: -452.829 Base-Backbone interact. energy: -0.917 local terms energy: -484.609877 where: bonds (distance) C4'-P energy: -76.746 bonds (distance) P-C4' energy: -88.198 flat angles C4'-P-C4' energy: -101.646 flat angles P-C4'-P energy: -69.886 tors. eta vs tors. theta energy: -148.134 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1815.163398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.163398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.963398 (E_RNA) where: Base-Base interactions energy: -1042.244 where: short stacking energy: -445.298 Base-Backbone interact. energy: -0.998 local terms energy: -476.721181 where: bonds (distance) C4'-P energy: -75.853 bonds (distance) P-C4' energy: -83.331 flat angles C4'-P-C4' energy: -98.867 flat angles P-C4'-P energy: -67.475 tors. eta vs tors. theta energy: -151.196 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1807.139449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.139449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.139449 (E_RNA) where: Base-Base interactions energy: -1053.838 where: short stacking energy: -442.251 Base-Backbone interact. energy: 0.416 local terms energy: -474.717543 where: bonds (distance) C4'-P energy: -88.599 bonds (distance) P-C4' energy: -81.071 flat angles C4'-P-C4' energy: -97.190 flat angles P-C4'-P energy: -65.439 tors. eta vs tors. theta energy: -142.418 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1741.610020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.610020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.810020 (E_RNA) where: Base-Base interactions energy: -979.601 where: short stacking energy: -411.849 Base-Backbone interact. energy: -2.280 local terms energy: -460.928845 where: bonds (distance) C4'-P energy: -82.151 bonds (distance) P-C4' energy: -71.066 flat angles C4'-P-C4' energy: -96.445 flat angles P-C4'-P energy: -67.041 tors. eta vs tors. theta energy: -144.227 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1665.235056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.235056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.835056 (E_RNA) where: Base-Base interactions energy: -964.378 where: short stacking energy: -403.256 Base-Backbone interact. energy: -2.182 local terms energy: -432.274799 where: bonds (distance) C4'-P energy: -79.647 bonds (distance) P-C4' energy: -67.288 flat angles C4'-P-C4' energy: -84.369 flat angles P-C4'-P energy: -61.218 tors. eta vs tors. theta energy: -139.753 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1561.789416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.789416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.389416 (E_RNA) where: Base-Base interactions energy: -880.603 where: short stacking energy: -370.086 Base-Backbone interact. energy: -4.112 local terms energy: -419.674154 where: bonds (distance) C4'-P energy: -68.838 bonds (distance) P-C4' energy: -80.187 flat angles C4'-P-C4' energy: -93.525 flat angles P-C4'-P energy: -54.994 tors. eta vs tors. theta energy: -122.130 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1362.757404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.757404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.957404 (E_RNA) where: Base-Base interactions energy: -757.560 where: short stacking energy: -295.117 Base-Backbone interact. energy: 0.516 local terms energy: -360.913669 where: bonds (distance) C4'-P energy: -62.671 bonds (distance) P-C4' energy: -77.883 flat angles C4'-P-C4' energy: -81.094 flat angles P-C4'-P energy: -47.617 tors. eta vs tors. theta energy: -91.648 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1368.014731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.014731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.414731 (E_RNA) where: Base-Base interactions energy: -757.762 where: short stacking energy: -313.886 Base-Backbone interact. energy: 1.167 local terms energy: -355.819240 where: bonds (distance) C4'-P energy: -69.879 bonds (distance) P-C4' energy: -71.029 flat angles C4'-P-C4' energy: -78.412 flat angles P-C4'-P energy: -38.600 tors. eta vs tors. theta energy: -97.900 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1196.759994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.759994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.559994 (E_RNA) where: Base-Base interactions energy: -626.063 where: short stacking energy: -268.437 Base-Backbone interact. energy: -1.294 local terms energy: -337.203044 where: bonds (distance) C4'-P energy: -67.483 bonds (distance) P-C4' energy: -73.461 flat angles C4'-P-C4' energy: -80.723 flat angles P-C4'-P energy: -48.925 tors. eta vs tors. theta energy: -66.611 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1917.718061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.718061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.918061 (E_RNA) where: Base-Base interactions energy: -1098.769 where: short stacking energy: -480.460 Base-Backbone interact. energy: -0.512 local terms energy: -501.637219 where: bonds (distance) C4'-P energy: -82.864 bonds (distance) P-C4' energy: -87.884 flat angles C4'-P-C4' energy: -109.139 flat angles P-C4'-P energy: -70.258 tors. eta vs tors. theta energy: -151.493 Dist. restrs. and SS energy: -316.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1861.972200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.972200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.972200 (E_RNA) where: Base-Base interactions energy: -1087.097 where: short stacking energy: -447.759 Base-Backbone interact. energy: -1.335 local terms energy: -494.540255 where: bonds (distance) C4'-P energy: -84.264 bonds (distance) P-C4' energy: -87.781 flat angles C4'-P-C4' energy: -105.510 flat angles P-C4'-P energy: -65.830 tors. eta vs tors. theta energy: -151.155 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1835.692984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.692984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.892984 (E_RNA) where: Base-Base interactions energy: -1057.949 where: short stacking energy: -447.532 Base-Backbone interact. energy: 0.774 local terms energy: -497.718389 where: bonds (distance) C4'-P energy: -90.915 bonds (distance) P-C4' energy: -91.795 flat angles C4'-P-C4' energy: -99.222 flat angles P-C4'-P energy: -73.268 tors. eta vs tors. theta energy: -142.519 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1792.124733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.124733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.724733 (E_RNA) where: Base-Base interactions energy: -1029.308 where: short stacking energy: -423.856 Base-Backbone interact. energy: -2.411 local terms energy: -476.006305 where: bonds (distance) C4'-P energy: -90.391 bonds (distance) P-C4' energy: -83.536 flat angles C4'-P-C4' energy: -96.539 flat angles P-C4'-P energy: -61.999 tors. eta vs tors. theta energy: -143.542 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1741.854224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.854224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.654224 (E_RNA) where: Base-Base interactions energy: -996.925 where: short stacking energy: -412.524 Base-Backbone interact. energy: 0.453 local terms energy: -459.182163 where: bonds (distance) C4'-P energy: -83.886 bonds (distance) P-C4' energy: -76.848 flat angles C4'-P-C4' energy: -95.332 flat angles P-C4'-P energy: -65.991 tors. eta vs tors. theta energy: -137.124 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1561.239352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.239352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.039352 (E_RNA) where: Base-Base interactions energy: -883.681 where: short stacking energy: -361.321 Base-Backbone interact. energy: 2.431 local terms energy: -411.789512 where: bonds (distance) C4'-P energy: -69.628 bonds (distance) P-C4' energy: -74.147 flat angles C4'-P-C4' energy: -93.774 flat angles P-C4'-P energy: -59.378 tors. eta vs tors. theta energy: -114.863 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1630.545876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.545876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.745876 (E_RNA) where: Base-Base interactions energy: -937.755 where: short stacking energy: -388.462 Base-Backbone interact. energy: -2.633 local terms energy: -400.358173 where: bonds (distance) C4'-P energy: -57.912 bonds (distance) P-C4' energy: -74.247 flat angles C4'-P-C4' energy: -78.520 flat angles P-C4'-P energy: -64.642 tors. eta vs tors. theta energy: -125.037 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1424.428688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.428688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.028688 (E_RNA) where: Base-Base interactions energy: -783.635 where: short stacking energy: -321.264 Base-Backbone interact. energy: -1.740 local terms energy: -381.653578 where: bonds (distance) C4'-P energy: -64.696 bonds (distance) P-C4' energy: -59.939 flat angles C4'-P-C4' energy: -90.496 flat angles P-C4'-P energy: -59.029 tors. eta vs tors. theta energy: -107.494 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1390.823094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.823094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.223094 (E_RNA) where: Base-Base interactions energy: -775.355 where: short stacking energy: -302.001 Base-Backbone interact. energy: -0.512 local terms energy: -368.355652 where: bonds (distance) C4'-P energy: -66.487 bonds (distance) P-C4' energy: -75.731 flat angles C4'-P-C4' energy: -90.279 flat angles P-C4'-P energy: -41.041 tors. eta vs tors. theta energy: -94.818 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1201.487824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.487824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.887824 (E_RNA) where: Base-Base interactions energy: -638.783 where: short stacking energy: -275.181 Base-Backbone interact. energy: -0.142 local terms energy: -333.962239 where: bonds (distance) C4'-P energy: -71.744 bonds (distance) P-C4' energy: -83.596 flat angles C4'-P-C4' energy: -68.977 flat angles P-C4'-P energy: -42.664 tors. eta vs tors. theta energy: -66.981 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1909.962073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.962073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.162073 (E_RNA) where: Base-Base interactions energy: -1097.944 where: short stacking energy: -464.986 Base-Backbone interact. energy: -0.542 local terms energy: -512.676252 where: bonds (distance) C4'-P energy: -93.315 bonds (distance) P-C4' energy: -94.576 flat angles C4'-P-C4' energy: -103.778 flat angles P-C4'-P energy: -59.047 tors. eta vs tors. theta energy: -161.960 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1867.545064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.545064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.345064 (E_RNA) where: Base-Base interactions energy: -1093.889 where: short stacking energy: -456.832 Base-Backbone interact. energy: -2.706 local terms energy: -502.750315 where: bonds (distance) C4'-P energy: -89.584 bonds (distance) P-C4' energy: -84.370 flat angles C4'-P-C4' energy: -102.492 flat angles P-C4'-P energy: -76.977 tors. eta vs tors. theta energy: -149.327 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1802.347562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.347562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.547562 (E_RNA) where: Base-Base interactions energy: -1054.294 where: short stacking energy: -428.974 Base-Backbone interact. energy: -1.542 local terms energy: -483.711581 where: bonds (distance) C4'-P energy: -88.286 bonds (distance) P-C4' energy: -84.016 flat angles C4'-P-C4' energy: -94.584 flat angles P-C4'-P energy: -66.082 tors. eta vs tors. theta energy: -150.744 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1824.424840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.424840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.824840 (E_RNA) where: Base-Base interactions energy: -1068.780 where: short stacking energy: -466.182 Base-Backbone interact. energy: 2.611 local terms energy: -475.655563 where: bonds (distance) C4'-P energy: -81.324 bonds (distance) P-C4' energy: -88.705 flat angles C4'-P-C4' energy: -99.683 flat angles P-C4'-P energy: -60.756 tors. eta vs tors. theta energy: -145.188 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1721.414934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.414934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.214934 (E_RNA) where: Base-Base interactions energy: -982.223 where: short stacking energy: -403.448 Base-Backbone interact. energy: -2.645 local terms energy: -450.347080 where: bonds (distance) C4'-P energy: -74.777 bonds (distance) P-C4' energy: -79.485 flat angles C4'-P-C4' energy: -94.547 flat angles P-C4'-P energy: -68.131 tors. eta vs tors. theta energy: -133.407 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1579.511997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.511997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.711997 (E_RNA) where: Base-Base interactions energy: -904.725 where: short stacking energy: -364.345 Base-Backbone interact. energy: 1.718 local terms energy: -404.704451 where: bonds (distance) C4'-P energy: -65.717 bonds (distance) P-C4' energy: -69.967 flat angles C4'-P-C4' energy: -85.656 flat angles P-C4'-P energy: -57.803 tors. eta vs tors. theta energy: -125.561 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1618.241864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.241864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.841864 (E_RNA) where: Base-Base interactions energy: -910.146 where: short stacking energy: -380.340 Base-Backbone interact. energy: 1.344 local terms energy: -443.040512 where: bonds (distance) C4'-P energy: -82.057 bonds (distance) P-C4' energy: -69.301 flat angles C4'-P-C4' energy: -100.063 flat angles P-C4'-P energy: -59.786 tors. eta vs tors. theta energy: -131.833 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1439.683508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.683508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.483508 (E_RNA) where: Base-Base interactions energy: -785.778 where: short stacking energy: -306.058 Base-Backbone interact. energy: 0.247 local terms energy: -376.952095 where: bonds (distance) C4'-P energy: -79.315 bonds (distance) P-C4' energy: -66.888 flat angles C4'-P-C4' energy: -86.181 flat angles P-C4'-P energy: -46.470 tors. eta vs tors. theta energy: -98.097 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1393.834383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.834383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.434383 (E_RNA) where: Base-Base interactions energy: -775.665 where: short stacking energy: -310.740 Base-Backbone interact. energy: -1.417 local terms energy: -377.351792 where: bonds (distance) C4'-P energy: -59.404 bonds (distance) P-C4' energy: -79.931 flat angles C4'-P-C4' energy: -92.095 flat angles P-C4'-P energy: -49.528 tors. eta vs tors. theta energy: -96.395 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1245.177590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.177590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.577590 (E_RNA) where: Base-Base interactions energy: -677.332 where: short stacking energy: -299.182 Base-Backbone interact. energy: 0.223 local terms energy: -330.468155 where: bonds (distance) C4'-P energy: -64.503 bonds (distance) P-C4' energy: -70.287 flat angles C4'-P-C4' energy: -78.225 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -86.926 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1913.636043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.636043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.436043 (E_RNA) where: Base-Base interactions energy: -1093.243 where: short stacking energy: -468.251 Base-Backbone interact. energy: -2.121 local terms energy: -505.072327 where: bonds (distance) C4'-P energy: -87.850 bonds (distance) P-C4' energy: -98.807 flat angles C4'-P-C4' energy: -99.391 flat angles P-C4'-P energy: -68.549 tors. eta vs tors. theta energy: -150.476 Dist. restrs. and SS energy: -313.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1854.344364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.344364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.744364 (E_RNA) where: Base-Base interactions energy: -1073.996 where: short stacking energy: -448.876 Base-Backbone interact. energy: -0.370 local terms energy: -506.377561 where: bonds (distance) C4'-P energy: -92.760 bonds (distance) P-C4' energy: -93.219 flat angles C4'-P-C4' energy: -104.353 flat angles P-C4'-P energy: -67.284 tors. eta vs tors. theta energy: -148.763 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1803.372581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.372581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.972581 (E_RNA) where: Base-Base interactions energy: -1035.044 where: short stacking energy: -443.030 Base-Backbone interact. energy: -2.575 local terms energy: -472.353596 where: bonds (distance) C4'-P energy: -77.906 bonds (distance) P-C4' energy: -79.202 flat angles C4'-P-C4' energy: -100.420 flat angles P-C4'-P energy: -63.683 tors. eta vs tors. theta energy: -151.143 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1775.150963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.150963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.550963 (E_RNA) where: Base-Base interactions energy: -1027.457 where: short stacking energy: -421.204 Base-Backbone interact. energy: 1.223 local terms energy: -457.317212 where: bonds (distance) C4'-P energy: -87.043 bonds (distance) P-C4' energy: -73.639 flat angles C4'-P-C4' energy: -88.575 flat angles P-C4'-P energy: -69.200 tors. eta vs tors. theta energy: -138.859 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1761.537169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.537169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.937169 (E_RNA) where: Base-Base interactions energy: -1014.913 where: short stacking energy: -405.417 Base-Backbone interact. energy: 1.000 local terms energy: -456.023269 where: bonds (distance) C4'-P energy: -78.139 bonds (distance) P-C4' energy: -85.203 flat angles C4'-P-C4' energy: -94.222 flat angles P-C4'-P energy: -60.163 tors. eta vs tors. theta energy: -138.297 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1647.001258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.001258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.401258 (E_RNA) where: Base-Base interactions energy: -951.080 where: short stacking energy: -391.364 Base-Backbone interact. energy: 0.405 local terms energy: -413.726558 where: bonds (distance) C4'-P energy: -69.915 bonds (distance) P-C4' energy: -74.123 flat angles C4'-P-C4' energy: -92.073 flat angles P-C4'-P energy: -50.050 tors. eta vs tors. theta energy: -127.565 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1559.122564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.122564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.922564 (E_RNA) where: Base-Base interactions energy: -878.327 where: short stacking energy: -371.094 Base-Backbone interact. energy: -2.505 local terms energy: -401.090341 where: bonds (distance) C4'-P energy: -76.790 bonds (distance) P-C4' energy: -78.192 flat angles C4'-P-C4' energy: -81.680 flat angles P-C4'-P energy: -46.741 tors. eta vs tors. theta energy: -117.687 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1461.509761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.509761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.109761 (E_RNA) where: Base-Base interactions energy: -798.546 where: short stacking energy: -313.734 Base-Backbone interact. energy: 1.673 local terms energy: -389.236435 where: bonds (distance) C4'-P energy: -77.164 bonds (distance) P-C4' energy: -83.502 flat angles C4'-P-C4' energy: -83.297 flat angles P-C4'-P energy: -52.374 tors. eta vs tors. theta energy: -92.899 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1409.930694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.930694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.730694 (E_RNA) where: Base-Base interactions energy: -784.304 where: short stacking energy: -304.874 Base-Backbone interact. energy: -0.458 local terms energy: -383.968133 where: bonds (distance) C4'-P energy: -67.995 bonds (distance) P-C4' energy: -74.576 flat angles C4'-P-C4' energy: -81.781 flat angles P-C4'-P energy: -67.446 tors. eta vs tors. theta energy: -92.170 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1284.955456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.955456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.355456 (E_RNA) where: Base-Base interactions energy: -689.129 where: short stacking energy: -267.847 Base-Backbone interact. energy: -1.576 local terms energy: -338.650756 where: bonds (distance) C4'-P energy: -72.246 bonds (distance) P-C4' energy: -67.735 flat angles C4'-P-C4' energy: -74.766 flat angles P-C4'-P energy: -52.316 tors. eta vs tors. theta energy: -71.587 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1941.503138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.503138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.503138 (E_RNA) where: Base-Base interactions energy: -1102.228 where: short stacking energy: -482.579 Base-Backbone interact. energy: -1.502 local terms energy: -531.772502 where: bonds (distance) C4'-P energy: -101.501 bonds (distance) P-C4' energy: -93.831 flat angles C4'-P-C4' energy: -101.204 flat angles P-C4'-P energy: -74.892 tors. eta vs tors. theta energy: -160.344 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1857.072241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.072241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.072241 (E_RNA) where: Base-Base interactions energy: -1063.983 where: short stacking energy: -459.681 Base-Backbone interact. energy: -1.005 local terms energy: -504.084928 where: bonds (distance) C4'-P energy: -82.396 bonds (distance) P-C4' energy: -92.982 flat angles C4'-P-C4' energy: -107.268 flat angles P-C4'-P energy: -68.390 tors. eta vs tors. theta energy: -153.049 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1808.418866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.418866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.618866 (E_RNA) where: Base-Base interactions energy: -1059.799 where: short stacking energy: -441.537 Base-Backbone interact. energy: -1.788 local terms energy: -448.031577 where: bonds (distance) C4'-P energy: -71.240 bonds (distance) P-C4' energy: -78.326 flat angles C4'-P-C4' energy: -95.249 flat angles P-C4'-P energy: -65.452 tors. eta vs tors. theta energy: -137.765 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1765.229041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.229041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.829041 (E_RNA) where: Base-Base interactions energy: -1012.399 where: short stacking energy: -410.901 Base-Backbone interact. energy: 0.609 local terms energy: -460.038573 where: bonds (distance) C4'-P energy: -76.805 bonds (distance) P-C4' energy: -85.370 flat angles C4'-P-C4' energy: -96.702 flat angles P-C4'-P energy: -58.996 tors. eta vs tors. theta energy: -142.166 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1759.445618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.445618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.645618 (E_RNA) where: Base-Base interactions energy: -986.860 where: short stacking energy: -418.108 Base-Backbone interact. energy: -1.092 local terms energy: -463.693712 where: bonds (distance) C4'-P energy: -73.874 bonds (distance) P-C4' energy: -80.225 flat angles C4'-P-C4' energy: -97.266 flat angles P-C4'-P energy: -70.081 tors. eta vs tors. theta energy: -142.248 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1622.059320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.059320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.859320 (E_RNA) where: Base-Base interactions energy: -912.351 where: short stacking energy: -371.490 Base-Backbone interact. energy: -2.565 local terms energy: -420.943141 where: bonds (distance) C4'-P energy: -85.482 bonds (distance) P-C4' energy: -74.475 flat angles C4'-P-C4' energy: -75.345 flat angles P-C4'-P energy: -62.895 tors. eta vs tors. theta energy: -122.746 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1581.431349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.431349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.831349 (E_RNA) where: Base-Base interactions energy: -883.994 where: short stacking energy: -382.230 Base-Backbone interact. energy: 1.504 local terms energy: -398.341294 where: bonds (distance) C4'-P energy: -69.277 bonds (distance) P-C4' energy: -68.870 flat angles C4'-P-C4' energy: -94.309 flat angles P-C4'-P energy: -48.977 tors. eta vs tors. theta energy: -116.908 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1442.893191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.893191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.493191 (E_RNA) where: Base-Base interactions energy: -795.377 where: short stacking energy: -327.894 Base-Backbone interact. energy: 0.874 local terms energy: -381.989882 where: bonds (distance) C4'-P energy: -70.566 bonds (distance) P-C4' energy: -73.184 flat angles C4'-P-C4' energy: -84.085 flat angles P-C4'-P energy: -42.421 tors. eta vs tors. theta energy: -111.733 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1383.474809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.474809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.074809 (E_RNA) where: Base-Base interactions energy: -762.075 where: short stacking energy: -317.960 Base-Backbone interact. energy: -0.618 local terms energy: -381.382247 where: bonds (distance) C4'-P energy: -81.608 bonds (distance) P-C4' energy: -69.027 flat angles C4'-P-C4' energy: -90.010 flat angles P-C4'-P energy: -45.919 tors. eta vs tors. theta energy: -94.817 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1343.565541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.565541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.165541 (E_RNA) where: Base-Base interactions energy: -736.349 where: short stacking energy: -301.520 Base-Backbone interact. energy: -1.631 local terms energy: -339.185213 where: bonds (distance) C4'-P energy: -54.609 bonds (distance) P-C4' energy: -67.500 flat angles C4'-P-C4' energy: -77.670 flat angles P-C4'-P energy: -54.283 tors. eta vs tors. theta energy: -85.123 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1925.846552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.846552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.246552 (E_RNA) where: Base-Base interactions energy: -1108.129 where: short stacking energy: -489.390 Base-Backbone interact. energy: 0.098 local terms energy: -508.216074 where: bonds (distance) C4'-P energy: -86.957 bonds (distance) P-C4' energy: -78.627 flat angles C4'-P-C4' energy: -103.673 flat angles P-C4'-P energy: -76.408 tors. eta vs tors. theta energy: -162.550 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1863.209224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.209224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.409224 (E_RNA) where: Base-Base interactions energy: -1069.064 where: short stacking energy: -464.274 Base-Backbone interact. energy: 0.488 local terms energy: -495.833493 where: bonds (distance) C4'-P energy: -82.452 bonds (distance) P-C4' energy: -93.943 flat angles C4'-P-C4' energy: -106.008 flat angles P-C4'-P energy: -63.184 tors. eta vs tors. theta energy: -150.247 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1809.363770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.363770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.563770 (E_RNA) where: Base-Base interactions energy: -1053.946 where: short stacking energy: -439.209 Base-Backbone interact. energy: 1.045 local terms energy: -484.662273 where: bonds (distance) C4'-P energy: -85.276 bonds (distance) P-C4' energy: -83.342 flat angles C4'-P-C4' energy: -86.093 flat angles P-C4'-P energy: -80.741 tors. eta vs tors. theta energy: -149.210 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1794.926016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.926016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.126016 (E_RNA) where: Base-Base interactions energy: -1021.826 where: short stacking energy: -444.710 Base-Backbone interact. energy: -1.418 local terms energy: -472.881879 where: bonds (distance) C4'-P energy: -88.066 bonds (distance) P-C4' energy: -84.223 flat angles C4'-P-C4' energy: -95.095 flat angles P-C4'-P energy: -55.275 tors. eta vs tors. theta energy: -150.223 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1717.810908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.810908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.610908 (E_RNA) where: Base-Base interactions energy: -966.197 where: short stacking energy: -388.206 Base-Backbone interact. energy: -1.603 local terms energy: -454.810076 where: bonds (distance) C4'-P energy: -87.093 bonds (distance) P-C4' energy: -87.880 flat angles C4'-P-C4' energy: -87.680 flat angles P-C4'-P energy: -63.129 tors. eta vs tors. theta energy: -129.028 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1673.170776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.170776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.970776 (E_RNA) where: Base-Base interactions energy: -965.636 where: short stacking energy: -404.730 Base-Backbone interact. energy: 1.635 local terms energy: -431.969105 where: bonds (distance) C4'-P energy: -68.867 bonds (distance) P-C4' energy: -81.467 flat angles C4'-P-C4' energy: -92.684 flat angles P-C4'-P energy: -52.024 tors. eta vs tors. theta energy: -136.927 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1571.782705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.782705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.182705 (E_RNA) where: Base-Base interactions energy: -885.331 where: short stacking energy: -383.296 Base-Backbone interact. energy: -1.537 local terms energy: -411.314327 where: bonds (distance) C4'-P energy: -62.360 bonds (distance) P-C4' energy: -78.200 flat angles C4'-P-C4' energy: -93.522 flat angles P-C4'-P energy: -58.658 tors. eta vs tors. theta energy: -118.574 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1404.203793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.203793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.003793 (E_RNA) where: Base-Base interactions energy: -790.721 where: short stacking energy: -332.897 Base-Backbone interact. energy: -0.411 local terms energy: -371.870962 where: bonds (distance) C4'-P energy: -73.907 bonds (distance) P-C4' energy: -81.469 flat angles C4'-P-C4' energy: -82.665 flat angles P-C4'-P energy: -37.988 tors. eta vs tors. theta energy: -95.843 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1368.932013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.932013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.132013 (E_RNA) where: Base-Base interactions energy: -780.054 where: short stacking energy: -283.522 Base-Backbone interact. energy: 5.360 local terms energy: -340.438774 where: bonds (distance) C4'-P energy: -66.810 bonds (distance) P-C4' energy: -74.474 flat angles C4'-P-C4' energy: -71.756 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -92.985 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1296.569089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.569089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.969089 (E_RNA) where: Base-Base interactions energy: -687.459 where: short stacking energy: -283.085 Base-Backbone interact. energy: 0.712 local terms energy: -336.222439 where: bonds (distance) C4'-P energy: -53.362 bonds (distance) P-C4' energy: -81.830 flat angles C4'-P-C4' energy: -66.214 flat angles P-C4'-P energy: -55.507 tors. eta vs tors. theta energy: -79.310 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1899.308064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.308064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.908064 (E_RNA) where: Base-Base interactions energy: -1108.165 where: short stacking energy: -478.021 Base-Backbone interact. energy: -1.189 local terms energy: -487.554816 where: bonds (distance) C4'-P energy: -80.770 bonds (distance) P-C4' energy: -86.372 flat angles C4'-P-C4' energy: -104.786 flat angles P-C4'-P energy: -61.965 tors. eta vs tors. theta energy: -153.663 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1872.959793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.959793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.759793 (E_RNA) where: Base-Base interactions energy: -1078.025 where: short stacking energy: -440.521 Base-Backbone interact. energy: -0.841 local terms energy: -489.894756 where: bonds (distance) C4'-P energy: -85.251 bonds (distance) P-C4' energy: -88.151 flat angles C4'-P-C4' energy: -106.639 flat angles P-C4'-P energy: -66.865 tors. eta vs tors. theta energy: -142.989 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1811.138030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.138030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.938030 (E_RNA) where: Base-Base interactions energy: -1044.156 where: short stacking energy: -439.598 Base-Backbone interact. energy: 0.275 local terms energy: -481.056718 where: bonds (distance) C4'-P energy: -89.066 bonds (distance) P-C4' energy: -83.291 flat angles C4'-P-C4' energy: -102.617 flat angles P-C4'-P energy: -65.619 tors. eta vs tors. theta energy: -140.464 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1822.285336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.285336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.485336 (E_RNA) where: Base-Base interactions energy: -1062.575 where: short stacking energy: -433.985 Base-Backbone interact. energy: -2.291 local terms energy: -467.619284 where: bonds (distance) C4'-P energy: -81.303 bonds (distance) P-C4' energy: -73.389 flat angles C4'-P-C4' energy: -106.182 flat angles P-C4'-P energy: -62.678 tors. eta vs tors. theta energy: -144.068 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1714.239673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.239673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.439673 (E_RNA) where: Base-Base interactions energy: -989.898 where: short stacking energy: -426.507 Base-Backbone interact. energy: -2.651 local terms energy: -431.890821 where: bonds (distance) C4'-P energy: -81.308 bonds (distance) P-C4' energy: -75.598 flat angles C4'-P-C4' energy: -89.317 flat angles P-C4'-P energy: -48.191 tors. eta vs tors. theta energy: -137.477 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1707.677840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.677840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.877840 (E_RNA) where: Base-Base interactions energy: -968.723 where: short stacking energy: -394.567 Base-Backbone interact. energy: 1.123 local terms energy: -450.277683 where: bonds (distance) C4'-P energy: -84.642 bonds (distance) P-C4' energy: -80.740 flat angles C4'-P-C4' energy: -97.863 flat angles P-C4'-P energy: -50.738 tors. eta vs tors. theta energy: -136.294 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1585.883993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.883993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.483993 (E_RNA) where: Base-Base interactions energy: -901.452 where: short stacking energy: -374.868 Base-Backbone interact. energy: -2.387 local terms energy: -415.644894 where: bonds (distance) C4'-P energy: -87.919 bonds (distance) P-C4' energy: -76.868 flat angles C4'-P-C4' energy: -97.059 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -115.294 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1428.437637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.437637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.437637 (E_RNA) where: Base-Base interactions energy: -815.723 where: short stacking energy: -324.283 Base-Backbone interact. energy: -1.393 local terms energy: -368.322395 where: bonds (distance) C4'-P energy: -72.600 bonds (distance) P-C4' energy: -61.514 flat angles C4'-P-C4' energy: -74.185 flat angles P-C4'-P energy: -59.566 tors. eta vs tors. theta energy: -100.458 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1377.423063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.423063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.023063 (E_RNA) where: Base-Base interactions energy: -741.948 where: short stacking energy: -300.933 Base-Backbone interact. energy: 0.621 local terms energy: -369.695842 where: bonds (distance) C4'-P energy: -68.561 bonds (distance) P-C4' energy: -81.302 flat angles C4'-P-C4' energy: -76.948 flat angles P-C4'-P energy: -50.863 tors. eta vs tors. theta energy: -92.022 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1292.839278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.839278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.039278 (E_RNA) where: Base-Base interactions energy: -708.671 where: short stacking energy: -270.568 Base-Backbone interact. energy: 0.282 local terms energy: -330.650113 where: bonds (distance) C4'-P energy: -84.300 bonds (distance) P-C4' energy: -69.018 flat angles C4'-P-C4' energy: -60.383 flat angles P-C4'-P energy: -36.967 tors. eta vs tors. theta energy: -79.982 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1916.865692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.865692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.265692 (E_RNA) where: Base-Base interactions energy: -1120.325 where: short stacking energy: -479.600 Base-Backbone interact. energy: -1.426 local terms energy: -494.514473 where: bonds (distance) C4'-P energy: -85.707 bonds (distance) P-C4' energy: -93.095 flat angles C4'-P-C4' energy: -94.545 flat angles P-C4'-P energy: -68.174 tors. eta vs tors. theta energy: -152.993 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1854.104298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.104298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.704298 (E_RNA) where: Base-Base interactions energy: -1087.661 where: short stacking energy: -447.553 Base-Backbone interact. energy: -2.182 local terms energy: -488.860967 where: bonds (distance) C4'-P energy: -81.759 bonds (distance) P-C4' energy: -90.750 flat angles C4'-P-C4' energy: -102.648 flat angles P-C4'-P energy: -69.973 tors. eta vs tors. theta energy: -143.731 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1824.132750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.132750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.932750 (E_RNA) where: Base-Base interactions energy: -1059.113 where: short stacking energy: -446.781 Base-Backbone interact. energy: -1.164 local terms energy: -468.655993 where: bonds (distance) C4'-P energy: -94.132 bonds (distance) P-C4' energy: -67.975 flat angles C4'-P-C4' energy: -91.868 flat angles P-C4'-P energy: -70.405 tors. eta vs tors. theta energy: -144.276 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1788.297160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.297160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.097160 (E_RNA) where: Base-Base interactions energy: -1025.129 where: short stacking energy: -419.539 Base-Backbone interact. energy: 1.659 local terms energy: -487.627539 where: bonds (distance) C4'-P energy: -83.201 bonds (distance) P-C4' energy: -93.986 flat angles C4'-P-C4' energy: -102.096 flat angles P-C4'-P energy: -69.610 tors. eta vs tors. theta energy: -138.735 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1706.919799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.919799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.719799 (E_RNA) where: Base-Base interactions energy: -954.108 where: short stacking energy: -415.002 Base-Backbone interact. energy: 3.904 local terms energy: -461.515785 where: bonds (distance) C4'-P energy: -82.202 bonds (distance) P-C4' energy: -77.269 flat angles C4'-P-C4' energy: -101.399 flat angles P-C4'-P energy: -57.463 tors. eta vs tors. theta energy: -143.183 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1695.436566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.436566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.036566 (E_RNA) where: Base-Base interactions energy: -1005.973 where: short stacking energy: -406.696 Base-Backbone interact. energy: 0.841 local terms energy: -432.904117 where: bonds (distance) C4'-P energy: -80.179 bonds (distance) P-C4' energy: -74.214 flat angles C4'-P-C4' energy: -88.494 flat angles P-C4'-P energy: -57.033 tors. eta vs tors. theta energy: -132.984 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1540.372694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.372694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.372694 (E_RNA) where: Base-Base interactions energy: -881.240 where: short stacking energy: -360.106 Base-Backbone interact. energy: -0.557 local terms energy: -397.575605 where: bonds (distance) C4'-P energy: -73.022 bonds (distance) P-C4' energy: -72.720 flat angles C4'-P-C4' energy: -83.788 flat angles P-C4'-P energy: -53.094 tors. eta vs tors. theta energy: -114.952 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1455.362157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.362157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.362157 (E_RNA) where: Base-Base interactions energy: -779.392 where: short stacking energy: -334.897 Base-Backbone interact. energy: 2.560 local terms energy: -399.529935 where: bonds (distance) C4'-P energy: -77.153 bonds (distance) P-C4' energy: -72.604 flat angles C4'-P-C4' energy: -87.400 flat angles P-C4'-P energy: -58.168 tors. eta vs tors. theta energy: -104.205 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1374.682326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.682326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.282326 (E_RNA) where: Base-Base interactions energy: -761.783 where: short stacking energy: -311.919 Base-Backbone interact. energy: 6.146 local terms energy: -361.645398 where: bonds (distance) C4'-P energy: -72.452 bonds (distance) P-C4' energy: -77.186 flat angles C4'-P-C4' energy: -72.499 flat angles P-C4'-P energy: -42.225 tors. eta vs tors. theta energy: -97.284 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1336.424507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.424507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.024507 (E_RNA) where: Base-Base interactions energy: -708.552 where: short stacking energy: -278.834 Base-Backbone interact. energy: 3.205 local terms energy: -355.677626 where: bonds (distance) C4'-P energy: -82.892 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -76.599 flat angles P-C4'-P energy: -52.148 tors. eta vs tors. theta energy: -92.169 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1904.828040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.828040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.228040 (E_RNA) where: Base-Base interactions energy: -1099.506 where: short stacking energy: -467.069 Base-Backbone interact. energy: -1.695 local terms energy: -503.027118 where: bonds (distance) C4'-P energy: -108.883 bonds (distance) P-C4' energy: -84.593 flat angles C4'-P-C4' energy: -91.310 flat angles P-C4'-P energy: -72.642 tors. eta vs tors. theta energy: -145.600 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1882.890293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.890293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.090293 (E_RNA) where: Base-Base interactions energy: -1097.110 where: short stacking energy: -443.650 Base-Backbone interact. energy: -1.164 local terms energy: -494.816888 where: bonds (distance) C4'-P energy: -83.653 bonds (distance) P-C4' energy: -96.669 flat angles C4'-P-C4' energy: -104.902 flat angles P-C4'-P energy: -67.776 tors. eta vs tors. theta energy: -141.816 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1833.261508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.261508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.261508 (E_RNA) where: Base-Base interactions energy: -1074.381 where: short stacking energy: -451.998 Base-Backbone interact. energy: 0.970 local terms energy: -471.850328 where: bonds (distance) C4'-P energy: -73.664 bonds (distance) P-C4' energy: -87.501 flat angles C4'-P-C4' energy: -89.084 flat angles P-C4'-P energy: -72.966 tors. eta vs tors. theta energy: -148.636 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1774.463639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.463639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.063639 (E_RNA) where: Base-Base interactions energy: -1029.394 where: short stacking energy: -419.232 Base-Backbone interact. energy: -1.468 local terms energy: -468.201499 where: bonds (distance) C4'-P energy: -82.263 bonds (distance) P-C4' energy: -76.630 flat angles C4'-P-C4' energy: -90.543 flat angles P-C4'-P energy: -69.246 tors. eta vs tors. theta energy: -149.520 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1703.953335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.953335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.353335 (E_RNA) where: Base-Base interactions energy: -975.593 where: short stacking energy: -415.441 Base-Backbone interact. energy: -0.297 local terms energy: -445.463546 where: bonds (distance) C4'-P energy: -79.656 bonds (distance) P-C4' energy: -83.390 flat angles C4'-P-C4' energy: -84.664 flat angles P-C4'-P energy: -54.238 tors. eta vs tors. theta energy: -143.515 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1694.532006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.532006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.732006 (E_RNA) where: Base-Base interactions energy: -973.175 where: short stacking energy: -405.368 Base-Backbone interact. energy: -0.535 local terms energy: -440.022191 where: bonds (distance) C4'-P energy: -78.322 bonds (distance) P-C4' energy: -89.249 flat angles C4'-P-C4' energy: -92.201 flat angles P-C4'-P energy: -52.538 tors. eta vs tors. theta energy: -127.712 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1588.656975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.656975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.456975 (E_RNA) where: Base-Base interactions energy: -898.272 where: short stacking energy: -385.634 Base-Backbone interact. energy: -2.040 local terms energy: -402.145004 where: bonds (distance) C4'-P energy: -67.934 bonds (distance) P-C4' energy: -79.002 flat angles C4'-P-C4' energy: -82.369 flat angles P-C4'-P energy: -49.310 tors. eta vs tors. theta energy: -123.529 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1500.883858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.883858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.883858 (E_RNA) where: Base-Base interactions energy: -835.549 where: short stacking energy: -347.460 Base-Backbone interact. energy: -1.238 local terms energy: -376.097049 where: bonds (distance) C4'-P energy: -66.786 bonds (distance) P-C4' energy: -64.392 flat angles C4'-P-C4' energy: -76.473 flat angles P-C4'-P energy: -49.012 tors. eta vs tors. theta energy: -119.434 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1370.848228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.848228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.248228 (E_RNA) where: Base-Base interactions energy: -773.788 where: short stacking energy: -315.062 Base-Backbone interact. energy: -2.265 local terms energy: -348.195213 where: bonds (distance) C4'-P energy: -59.097 bonds (distance) P-C4' energy: -63.387 flat angles C4'-P-C4' energy: -87.227 flat angles P-C4'-P energy: -42.030 tors. eta vs tors. theta energy: -96.455 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1288.165800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.165800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.965800 (E_RNA) where: Base-Base interactions energy: -698.205 where: short stacking energy: -279.584 Base-Backbone interact. energy: -0.180 local terms energy: -357.580513 where: bonds (distance) C4'-P energy: -75.449 bonds (distance) P-C4' energy: -58.182 flat angles C4'-P-C4' energy: -80.521 flat angles P-C4'-P energy: -49.142 tors. eta vs tors. theta energy: -94.287 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1918.988039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.988039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.388039 (E_RNA) where: Base-Base interactions energy: -1099.771 where: short stacking energy: -457.693 Base-Backbone interact. energy: 0.445 local terms energy: -510.061939 where: bonds (distance) C4'-P energy: -83.827 bonds (distance) P-C4' energy: -95.816 flat angles C4'-P-C4' energy: -100.448 flat angles P-C4'-P energy: -79.812 tors. eta vs tors. theta energy: -150.159 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1852.695065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.695065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.295065 (E_RNA) where: Base-Base interactions energy: -1053.718 where: short stacking energy: -440.142 Base-Backbone interact. energy: -1.619 local terms energy: -494.957576 where: bonds (distance) C4'-P energy: -81.702 bonds (distance) P-C4' energy: -92.420 flat angles C4'-P-C4' energy: -103.309 flat angles P-C4'-P energy: -64.684 tors. eta vs tors. theta energy: -152.843 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1835.927801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.927801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.727801 (E_RNA) where: Base-Base interactions energy: -1079.383 where: short stacking energy: -443.108 Base-Backbone interact. energy: 0.255 local terms energy: -470.600357 where: bonds (distance) C4'-P energy: -80.369 bonds (distance) P-C4' energy: -73.269 flat angles C4'-P-C4' energy: -96.182 flat angles P-C4'-P energy: -70.258 tors. eta vs tors. theta energy: -150.522 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1779.986567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.986567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.586567 (E_RNA) where: Base-Base interactions energy: -1013.055 where: short stacking energy: -423.293 Base-Backbone interact. energy: 1.072 local terms energy: -465.603183 where: bonds (distance) C4'-P energy: -75.258 bonds (distance) P-C4' energy: -91.313 flat angles C4'-P-C4' energy: -94.901 flat angles P-C4'-P energy: -68.674 tors. eta vs tors. theta energy: -135.456 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1678.580678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.580678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.780678 (E_RNA) where: Base-Base interactions energy: -957.327 where: short stacking energy: -411.376 Base-Backbone interact. energy: -1.817 local terms energy: -438.636681 where: bonds (distance) C4'-P energy: -78.878 bonds (distance) P-C4' energy: -69.139 flat angles C4'-P-C4' energy: -91.655 flat angles P-C4'-P energy: -58.982 tors. eta vs tors. theta energy: -139.982 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1675.280324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.280324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.280324 (E_RNA) where: Base-Base interactions energy: -958.793 where: short stacking energy: -410.498 Base-Backbone interact. energy: -0.558 local terms energy: -445.929396 where: bonds (distance) C4'-P energy: -83.884 bonds (distance) P-C4' energy: -64.548 flat angles C4'-P-C4' energy: -97.348 flat angles P-C4'-P energy: -69.332 tors. eta vs tors. theta energy: -130.818 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1629.503284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.503284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.703284 (E_RNA) where: Base-Base interactions energy: -943.954 where: short stacking energy: -385.471 Base-Backbone interact. energy: 1.570 local terms energy: -415.318944 where: bonds (distance) C4'-P energy: -74.854 bonds (distance) P-C4' energy: -71.629 flat angles C4'-P-C4' energy: -87.334 flat angles P-C4'-P energy: -53.996 tors. eta vs tors. theta energy: -127.506 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1514.255726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.255726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.455726 (E_RNA) where: Base-Base interactions energy: -826.984 where: short stacking energy: -330.188 Base-Backbone interact. energy: -0.333 local terms energy: -415.138435 where: bonds (distance) C4'-P energy: -77.634 bonds (distance) P-C4' energy: -73.549 flat angles C4'-P-C4' energy: -91.665 flat angles P-C4'-P energy: -49.739 tors. eta vs tors. theta energy: -122.552 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1413.786792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.786792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.786792 (E_RNA) where: Base-Base interactions energy: -773.491 where: short stacking energy: -297.432 Base-Backbone interact. energy: -1.036 local terms energy: -360.260400 where: bonds (distance) C4'-P energy: -65.021 bonds (distance) P-C4' energy: -81.827 flat angles C4'-P-C4' energy: -80.811 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -97.033 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1293.490310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.490310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.290310 (E_RNA) where: Base-Base interactions energy: -730.983 where: short stacking energy: -276.676 Base-Backbone interact. energy: -1.796 local terms energy: -310.511274 where: bonds (distance) C4'-P energy: -66.619 bonds (distance) P-C4' energy: -71.733 flat angles C4'-P-C4' energy: -59.739 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -75.960 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1910.307670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.307670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.507670 (E_RNA) where: Base-Base interactions energy: -1109.620 where: short stacking energy: -457.179 Base-Backbone interact. energy: -1.758 local terms energy: -491.129603 where: bonds (distance) C4'-P energy: -90.899 bonds (distance) P-C4' energy: -100.641 flat angles C4'-P-C4' energy: -90.935 flat angles P-C4'-P energy: -56.224 tors. eta vs tors. theta energy: -152.430 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1886.583021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.583021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.983021 (E_RNA) where: Base-Base interactions energy: -1089.593 where: short stacking energy: -471.890 Base-Backbone interact. energy: 0.110 local terms energy: -496.499888 where: bonds (distance) C4'-P energy: -91.409 bonds (distance) P-C4' energy: -82.697 flat angles C4'-P-C4' energy: -98.001 flat angles P-C4'-P energy: -65.400 tors. eta vs tors. theta energy: -158.993 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1840.156803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.156803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.156803 (E_RNA) where: Base-Base interactions energy: -1079.951 where: short stacking energy: -441.059 Base-Backbone interact. energy: -0.192 local terms energy: -481.014015 where: bonds (distance) C4'-P energy: -80.858 bonds (distance) P-C4' energy: -89.988 flat angles C4'-P-C4' energy: -102.292 flat angles P-C4'-P energy: -67.673 tors. eta vs tors. theta energy: -140.203 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1797.524146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.524146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.524146 (E_RNA) where: Base-Base interactions energy: -1029.100 where: short stacking energy: -426.865 Base-Backbone interact. energy: -1.439 local terms energy: -487.985418 where: bonds (distance) C4'-P energy: -94.385 bonds (distance) P-C4' energy: -85.845 flat angles C4'-P-C4' energy: -99.781 flat angles P-C4'-P energy: -66.931 tors. eta vs tors. theta energy: -141.044 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1678.343956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.343956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.543956 (E_RNA) where: Base-Base interactions energy: -962.259 where: short stacking energy: -397.101 Base-Backbone interact. energy: 1.964 local terms energy: -428.248503 where: bonds (distance) C4'-P energy: -81.359 bonds (distance) P-C4' energy: -85.600 flat angles C4'-P-C4' energy: -81.159 flat angles P-C4'-P energy: -44.516 tors. eta vs tors. theta energy: -135.615 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1629.909260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.909260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.909260 (E_RNA) where: Base-Base interactions energy: -934.501 where: short stacking energy: -373.771 Base-Backbone interact. energy: 3.577 local terms energy: -428.985718 where: bonds (distance) C4'-P energy: -77.823 bonds (distance) P-C4' energy: -76.648 flat angles C4'-P-C4' energy: -92.651 flat angles P-C4'-P energy: -62.627 tors. eta vs tors. theta energy: -119.236 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1613.468440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.468440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.468440 (E_RNA) where: Base-Base interactions energy: -924.655 where: short stacking energy: -370.173 Base-Backbone interact. energy: -0.795 local terms energy: -418.018424 where: bonds (distance) C4'-P energy: -77.028 bonds (distance) P-C4' energy: -74.114 flat angles C4'-P-C4' energy: -85.589 flat angles P-C4'-P energy: -64.209 tors. eta vs tors. theta energy: -117.078 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1522.466857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.466857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.466857 (E_RNA) where: Base-Base interactions energy: -841.582 where: short stacking energy: -350.690 Base-Backbone interact. energy: -0.491 local terms energy: -401.393802 where: bonds (distance) C4'-P energy: -84.008 bonds (distance) P-C4' energy: -69.921 flat angles C4'-P-C4' energy: -86.806 flat angles P-C4'-P energy: -50.746 tors. eta vs tors. theta energy: -109.913 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1395.673123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.673123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.473123 (E_RNA) where: Base-Base interactions energy: -781.101 where: short stacking energy: -299.513 Base-Backbone interact. energy: -0.824 local terms energy: -354.548233 where: bonds (distance) C4'-P energy: -84.085 bonds (distance) P-C4' energy: -61.841 flat angles C4'-P-C4' energy: -69.042 flat angles P-C4'-P energy: -51.301 tors. eta vs tors. theta energy: -88.279 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1200.732707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.732707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.932707 (E_RNA) where: Base-Base interactions energy: -665.417 where: short stacking energy: -278.896 Base-Backbone interact. energy: 1.531 local terms energy: -328.046845 where: bonds (distance) C4'-P energy: -72.719 bonds (distance) P-C4' energy: -60.157 flat angles C4'-P-C4' energy: -96.932 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -62.620 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1913.503079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.503079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.103079 (E_RNA) where: Base-Base interactions energy: -1092.654 where: short stacking energy: -439.947 Base-Backbone interact. energy: -2.845 local terms energy: -524.603624 where: bonds (distance) C4'-P energy: -89.766 bonds (distance) P-C4' energy: -99.431 flat angles C4'-P-C4' energy: -106.022 flat angles P-C4'-P energy: -76.510 tors. eta vs tors. theta energy: -152.874 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1886.203915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.203915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.003915 (E_RNA) where: Base-Base interactions energy: -1080.430 where: short stacking energy: -462.074 Base-Backbone interact. energy: 0.878 local terms energy: -511.451372 where: bonds (distance) C4'-P energy: -92.721 bonds (distance) P-C4' energy: -101.936 flat angles C4'-P-C4' energy: -93.626 flat angles P-C4'-P energy: -70.453 tors. eta vs tors. theta energy: -152.714 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1800.531187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.531187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.131187 (E_RNA) where: Base-Base interactions energy: -1011.896 where: short stacking energy: -445.711 Base-Backbone interact. energy: -4.467 local terms energy: -490.767676 where: bonds (distance) C4'-P energy: -88.602 bonds (distance) P-C4' energy: -91.568 flat angles C4'-P-C4' energy: -100.226 flat angles P-C4'-P energy: -67.803 tors. eta vs tors. theta energy: -142.570 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1759.784717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.784717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.784717 (E_RNA) where: Base-Base interactions energy: -1032.050 where: short stacking energy: -446.063 Base-Backbone interact. energy: -1.650 local terms energy: -456.084499 where: bonds (distance) C4'-P energy: -76.239 bonds (distance) P-C4' energy: -81.345 flat angles C4'-P-C4' energy: -95.689 flat angles P-C4'-P energy: -56.043 tors. eta vs tors. theta energy: -146.769 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1696.810423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.810423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.410423 (E_RNA) where: Base-Base interactions energy: -956.756 where: short stacking energy: -384.408 Base-Backbone interact. energy: -2.050 local terms energy: -444.603611 where: bonds (distance) C4'-P energy: -71.893 bonds (distance) P-C4' energy: -91.208 flat angles C4'-P-C4' energy: -89.636 flat angles P-C4'-P energy: -67.978 tors. eta vs tors. theta energy: -123.889 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1632.708092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.708092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.508092 (E_RNA) where: Base-Base interactions energy: -946.876 where: short stacking energy: -396.700 Base-Backbone interact. energy: -0.191 local terms energy: -417.440844 where: bonds (distance) C4'-P energy: -77.327 bonds (distance) P-C4' energy: -78.646 flat angles C4'-P-C4' energy: -85.880 flat angles P-C4'-P energy: -39.582 tors. eta vs tors. theta energy: -136.007 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1601.027945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.027945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.027945 (E_RNA) where: Base-Base interactions energy: -906.259 where: short stacking energy: -370.565 Base-Backbone interact. energy: -0.260 local terms energy: -433.508934 where: bonds (distance) C4'-P energy: -81.432 bonds (distance) P-C4' energy: -83.288 flat angles C4'-P-C4' energy: -93.675 flat angles P-C4'-P energy: -44.752 tors. eta vs tors. theta energy: -130.362 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1522.441053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.441053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.041053 (E_RNA) where: Base-Base interactions energy: -863.589 where: short stacking energy: -364.503 Base-Backbone interact. energy: -0.340 local terms energy: -392.112606 where: bonds (distance) C4'-P energy: -66.495 bonds (distance) P-C4' energy: -68.983 flat angles C4'-P-C4' energy: -72.885 flat angles P-C4'-P energy: -54.851 tors. eta vs tors. theta energy: -128.899 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1443.616564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.616564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.816564 (E_RNA) where: Base-Base interactions energy: -805.891 where: short stacking energy: -319.392 Base-Backbone interact. energy: 4.145 local terms energy: -370.070381 where: bonds (distance) C4'-P energy: -70.851 bonds (distance) P-C4' energy: -65.063 flat angles C4'-P-C4' energy: -89.316 flat angles P-C4'-P energy: -42.424 tors. eta vs tors. theta energy: -102.417 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1258.616427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.616427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.216427 (E_RNA) where: Base-Base interactions energy: -710.241 where: short stacking energy: -259.299 Base-Backbone interact. energy: 0.457 local terms energy: -309.431869 where: bonds (distance) C4'-P energy: -62.157 bonds (distance) P-C4' energy: -76.561 flat angles C4'-P-C4' energy: -68.374 flat angles P-C4'-P energy: -39.370 tors. eta vs tors. theta energy: -62.970 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1904.022799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.022799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.022799 (E_RNA) where: Base-Base interactions energy: -1097.799 where: short stacking energy: -448.675 Base-Backbone interact. energy: -0.075 local terms energy: -500.148742 where: bonds (distance) C4'-P energy: -86.064 bonds (distance) P-C4' energy: -78.670 flat angles C4'-P-C4' energy: -104.571 flat angles P-C4'-P energy: -76.028 tors. eta vs tors. theta energy: -154.817 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1868.806671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.806671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.206671 (E_RNA) where: Base-Base interactions energy: -1076.604 where: short stacking energy: -454.117 Base-Backbone interact. energy: -1.190 local terms energy: -499.412453 where: bonds (distance) C4'-P energy: -91.239 bonds (distance) P-C4' energy: -85.690 flat angles C4'-P-C4' energy: -107.668 flat angles P-C4'-P energy: -64.480 tors. eta vs tors. theta energy: -150.335 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1824.661401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.661401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.261401 (E_RNA) where: Base-Base interactions energy: -1051.567 where: short stacking energy: -445.113 Base-Backbone interact. energy: -1.348 local terms energy: -496.345884 where: bonds (distance) C4'-P energy: -96.678 bonds (distance) P-C4' energy: -86.093 flat angles C4'-P-C4' energy: -104.756 flat angles P-C4'-P energy: -69.593 tors. eta vs tors. theta energy: -139.226 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1775.433788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.433788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.433788 (E_RNA) where: Base-Base interactions energy: -1044.127 where: short stacking energy: -429.876 Base-Backbone interact. energy: 1.482 local terms energy: -453.788738 where: bonds (distance) C4'-P energy: -85.300 bonds (distance) P-C4' energy: -91.170 flat angles C4'-P-C4' energy: -92.708 flat angles P-C4'-P energy: -57.537 tors. eta vs tors. theta energy: -127.073 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1701.053488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.053488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.653488 (E_RNA) where: Base-Base interactions energy: -965.389 where: short stacking energy: -414.142 Base-Backbone interact. energy: 0.331 local terms energy: -451.595506 where: bonds (distance) C4'-P energy: -72.779 bonds (distance) P-C4' energy: -76.449 flat angles C4'-P-C4' energy: -97.317 flat angles P-C4'-P energy: -66.730 tors. eta vs tors. theta energy: -138.320 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1666.862847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.862847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.662847 (E_RNA) where: Base-Base interactions energy: -947.242 where: short stacking energy: -382.500 Base-Backbone interact. energy: -3.086 local terms energy: -439.334931 where: bonds (distance) C4'-P energy: -75.568 bonds (distance) P-C4' energy: -68.103 flat angles C4'-P-C4' energy: -99.360 flat angles P-C4'-P energy: -63.109 tors. eta vs tors. theta energy: -133.196 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1579.957456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.957456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.757456 (E_RNA) where: Base-Base interactions energy: -883.505 where: short stacking energy: -356.228 Base-Backbone interact. energy: -0.153 local terms energy: -428.099327 where: bonds (distance) C4'-P energy: -66.137 bonds (distance) P-C4' energy: -88.495 flat angles C4'-P-C4' energy: -99.729 flat angles P-C4'-P energy: -59.518 tors. eta vs tors. theta energy: -114.220 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1437.942433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.942433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.342433 (E_RNA) where: Base-Base interactions energy: -790.296 where: short stacking energy: -318.954 Base-Backbone interact. energy: 0.257 local terms energy: -365.302932 where: bonds (distance) C4'-P energy: -55.417 bonds (distance) P-C4' energy: -74.203 flat angles C4'-P-C4' energy: -82.253 flat angles P-C4'-P energy: -49.727 tors. eta vs tors. theta energy: -103.704 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1422.661569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.661569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.661569 (E_RNA) where: Base-Base interactions energy: -797.382 where: short stacking energy: -329.142 Base-Backbone interact. energy: -0.538 local terms energy: -354.741168 where: bonds (distance) C4'-P energy: -71.336 bonds (distance) P-C4' energy: -59.117 flat angles C4'-P-C4' energy: -66.600 flat angles P-C4'-P energy: -51.439 tors. eta vs tors. theta energy: -106.249 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1310.101422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.101422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.701422 (E_RNA) where: Base-Base interactions energy: -727.343 where: short stacking energy: -273.546 Base-Backbone interact. energy: 2.794 local terms energy: -328.152708 where: bonds (distance) C4'-P energy: -63.044 bonds (distance) P-C4' energy: -53.888 flat angles C4'-P-C4' energy: -80.929 flat angles P-C4'-P energy: -56.009 tors. eta vs tors. theta energy: -74.283 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1921.252173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.252173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.452173 (E_RNA) where: Base-Base interactions energy: -1130.696 where: short stacking energy: -469.856 Base-Backbone interact. energy: -0.271 local terms energy: -491.484924 where: bonds (distance) C4'-P energy: -88.062 bonds (distance) P-C4' energy: -90.730 flat angles C4'-P-C4' energy: -95.061 flat angles P-C4'-P energy: -71.029 tors. eta vs tors. theta energy: -146.603 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1855.719820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.719820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.919820 (E_RNA) where: Base-Base interactions energy: -1066.057 where: short stacking energy: -457.507 Base-Backbone interact. energy: -1.030 local terms energy: -498.832810 where: bonds (distance) C4'-P energy: -89.982 bonds (distance) P-C4' energy: -94.404 flat angles C4'-P-C4' energy: -94.820 flat angles P-C4'-P energy: -64.541 tors. eta vs tors. theta energy: -155.086 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1782.711381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.711381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.911381 (E_RNA) where: Base-Base interactions energy: -1040.084 where: short stacking energy: -429.360 Base-Backbone interact. energy: -2.343 local terms energy: -459.484836 where: bonds (distance) C4'-P energy: -83.013 bonds (distance) P-C4' energy: -85.231 flat angles C4'-P-C4' energy: -90.768 flat angles P-C4'-P energy: -68.701 tors. eta vs tors. theta energy: -131.772 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1789.789934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.789934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.989934 (E_RNA) where: Base-Base interactions energy: -1037.912 where: short stacking energy: -434.506 Base-Backbone interact. energy: 2.038 local terms energy: -464.116088 where: bonds (distance) C4'-P energy: -65.260 bonds (distance) P-C4' energy: -80.656 flat angles C4'-P-C4' energy: -102.345 flat angles P-C4'-P energy: -70.070 tors. eta vs tors. theta energy: -145.785 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1661.543281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.543281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.943281 (E_RNA) where: Base-Base interactions energy: -972.072 where: short stacking energy: -402.217 Base-Backbone interact. energy: -0.950 local terms energy: -414.921996 where: bonds (distance) C4'-P energy: -64.219 bonds (distance) P-C4' energy: -78.045 flat angles C4'-P-C4' energy: -85.588 flat angles P-C4'-P energy: -58.699 tors. eta vs tors. theta energy: -128.371 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1680.151504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.151504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.751504 (E_RNA) where: Base-Base interactions energy: -979.277 where: short stacking energy: -409.598 Base-Backbone interact. energy: -1.458 local terms energy: -424.016650 where: bonds (distance) C4'-P energy: -75.651 bonds (distance) P-C4' energy: -69.015 flat angles C4'-P-C4' energy: -91.740 flat angles P-C4'-P energy: -54.916 tors. eta vs tors. theta energy: -132.695 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1578.296875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.296875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.696875 (E_RNA) where: Base-Base interactions energy: -927.929 where: short stacking energy: -389.422 Base-Backbone interact. energy: 0.019 local terms energy: -376.787261 where: bonds (distance) C4'-P energy: -54.797 bonds (distance) P-C4' energy: -67.303 flat angles C4'-P-C4' energy: -83.149 flat angles P-C4'-P energy: -41.785 tors. eta vs tors. theta energy: -129.753 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1520.489605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.489605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.689605 (E_RNA) where: Base-Base interactions energy: -840.351 where: short stacking energy: -352.809 Base-Backbone interact. energy: -0.882 local terms energy: -398.456455 where: bonds (distance) C4'-P energy: -79.656 bonds (distance) P-C4' energy: -63.463 flat angles C4'-P-C4' energy: -83.975 flat angles P-C4'-P energy: -57.638 tors. eta vs tors. theta energy: -113.724 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1479.115729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.115729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.915729 (E_RNA) where: Base-Base interactions energy: -843.804 where: short stacking energy: -305.050 Base-Backbone interact. energy: -1.015 local terms energy: -366.096808 where: bonds (distance) C4'-P energy: -73.272 bonds (distance) P-C4' energy: -61.401 flat angles C4'-P-C4' energy: -85.166 flat angles P-C4'-P energy: -58.247 tors. eta vs tors. theta energy: -88.011 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1276.890950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.890950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.090950 (E_RNA) where: Base-Base interactions energy: -705.662 where: short stacking energy: -260.004 Base-Backbone interact. energy: 2.972 local terms energy: -329.400591 where: bonds (distance) C4'-P energy: -62.670 bonds (distance) P-C4' energy: -68.323 flat angles C4'-P-C4' energy: -73.307 flat angles P-C4'-P energy: -50.662 tors. eta vs tors. theta energy: -74.438 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1914.247282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.247282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.447282 (E_RNA) where: Base-Base interactions energy: -1089.305 where: short stacking energy: -477.668 Base-Backbone interact. energy: -1.600 local terms energy: -524.541591 where: bonds (distance) C4'-P energy: -104.045 bonds (distance) P-C4' energy: -82.741 flat angles C4'-P-C4' energy: -108.849 flat angles P-C4'-P energy: -66.543 tors. eta vs tors. theta energy: -162.363 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1893.005276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.005276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.405276 (E_RNA) where: Base-Base interactions energy: -1080.760 where: short stacking energy: -445.280 Base-Backbone interact. energy: -0.442 local terms energy: -502.203735 where: bonds (distance) C4'-P energy: -88.401 bonds (distance) P-C4' energy: -89.857 flat angles C4'-P-C4' energy: -98.336 flat angles P-C4'-P energy: -75.481 tors. eta vs tors. theta energy: -150.129 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1825.803885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.803885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.803885 (E_RNA) where: Base-Base interactions energy: -1070.823 where: short stacking energy: -460.152 Base-Backbone interact. energy: -1.301 local terms energy: -465.679760 where: bonds (distance) C4'-P energy: -89.153 bonds (distance) P-C4' energy: -83.391 flat angles C4'-P-C4' energy: -83.873 flat angles P-C4'-P energy: -64.411 tors. eta vs tors. theta energy: -144.852 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1808.558379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.558379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.558379 (E_RNA) where: Base-Base interactions energy: -1040.058 where: short stacking energy: -434.434 Base-Backbone interact. energy: -1.584 local terms energy: -478.917108 where: bonds (distance) C4'-P energy: -83.912 bonds (distance) P-C4' energy: -89.385 flat angles C4'-P-C4' energy: -96.767 flat angles P-C4'-P energy: -63.694 tors. eta vs tors. theta energy: -145.160 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1655.130923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.130923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.130923 (E_RNA) where: Base-Base interactions energy: -939.161 where: short stacking energy: -388.067 Base-Backbone interact. energy: -0.627 local terms energy: -436.342767 where: bonds (distance) C4'-P energy: -78.577 bonds (distance) P-C4' energy: -87.822 flat angles C4'-P-C4' energy: -89.710 flat angles P-C4'-P energy: -48.752 tors. eta vs tors. theta energy: -131.482 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1620.601729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.601729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.001729 (E_RNA) where: Base-Base interactions energy: -901.751 where: short stacking energy: -381.952 Base-Backbone interact. energy: 2.191 local terms energy: -438.441175 where: bonds (distance) C4'-P energy: -73.523 bonds (distance) P-C4' energy: -87.414 flat angles C4'-P-C4' energy: -94.472 flat angles P-C4'-P energy: -44.890 tors. eta vs tors. theta energy: -138.142 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1618.144540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.144540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.344540 (E_RNA) where: Base-Base interactions energy: -911.068 where: short stacking energy: -388.246 Base-Backbone interact. energy: -0.007 local terms energy: -417.269697 where: bonds (distance) C4'-P energy: -73.183 bonds (distance) P-C4' energy: -74.962 flat angles C4'-P-C4' energy: -90.362 flat angles P-C4'-P energy: -53.749 tors. eta vs tors. theta energy: -125.014 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1497.649942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.649942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.849942 (E_RNA) where: Base-Base interactions energy: -840.358 where: short stacking energy: -342.898 Base-Backbone interact. energy: 3.267 local terms energy: -388.758965 where: bonds (distance) C4'-P energy: -70.356 bonds (distance) P-C4' energy: -65.890 flat angles C4'-P-C4' energy: -91.570 flat angles P-C4'-P energy: -51.463 tors. eta vs tors. theta energy: -109.480 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1459.044142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.044142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.644142 (E_RNA) where: Base-Base interactions energy: -802.585 where: short stacking energy: -313.208 Base-Backbone interact. energy: 4.587 local terms energy: -394.646154 where: bonds (distance) C4'-P energy: -73.805 bonds (distance) P-C4' energy: -78.954 flat angles C4'-P-C4' energy: -86.254 flat angles P-C4'-P energy: -54.389 tors. eta vs tors. theta energy: -101.245 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1368.040760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.040760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.640760 (E_RNA) where: Base-Base interactions energy: -750.416 where: short stacking energy: -290.382 Base-Backbone interact. energy: -0.395 local terms energy: -359.830396 where: bonds (distance) C4'-P energy: -55.833 bonds (distance) P-C4' energy: -71.667 flat angles C4'-P-C4' energy: -87.530 flat angles P-C4'-P energy: -58.992 tors. eta vs tors. theta energy: -85.807 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1904.933590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.933590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.933590 (E_RNA) where: Base-Base interactions energy: -1072.931 where: short stacking energy: -468.565 Base-Backbone interact. energy: -1.706 local terms energy: -542.296549 where: bonds (distance) C4'-P energy: -91.311 bonds (distance) P-C4' energy: -96.503 flat angles C4'-P-C4' energy: -114.346 flat angles P-C4'-P energy: -74.787 tors. eta vs tors. theta energy: -165.349 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1892.483213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.483213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.683213 (E_RNA) where: Base-Base interactions energy: -1074.652 where: short stacking energy: -469.049 Base-Backbone interact. energy: -0.783 local terms energy: -509.247746 where: bonds (distance) C4'-P energy: -75.829 bonds (distance) P-C4' energy: -94.266 flat angles C4'-P-C4' energy: -109.403 flat angles P-C4'-P energy: -79.827 tors. eta vs tors. theta energy: -149.923 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1824.378417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.378417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.378417 (E_RNA) where: Base-Base interactions energy: -1053.812 where: short stacking energy: -457.011 Base-Backbone interact. energy: 0.161 local terms energy: -491.727606 where: bonds (distance) C4'-P energy: -90.033 bonds (distance) P-C4' energy: -84.291 flat angles C4'-P-C4' energy: -96.833 flat angles P-C4'-P energy: -76.952 tors. eta vs tors. theta energy: -143.618 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1785.334800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.334800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.134800 (E_RNA) where: Base-Base interactions energy: -1022.182 where: short stacking energy: -433.561 Base-Backbone interact. energy: -1.371 local terms energy: -466.581551 where: bonds (distance) C4'-P energy: -76.649 bonds (distance) P-C4' energy: -88.318 flat angles C4'-P-C4' energy: -106.818 flat angles P-C4'-P energy: -58.913 tors. eta vs tors. theta energy: -135.883 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1682.051577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.051577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.051577 (E_RNA) where: Base-Base interactions energy: -966.896 where: short stacking energy: -405.846 Base-Backbone interact. energy: -2.250 local terms energy: -433.905759 where: bonds (distance) C4'-P energy: -75.695 bonds (distance) P-C4' energy: -84.568 flat angles C4'-P-C4' energy: -91.278 flat angles P-C4'-P energy: -55.228 tors. eta vs tors. theta energy: -127.136 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1693.768726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.768726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.368726 (E_RNA) where: Base-Base interactions energy: -974.220 where: short stacking energy: -415.239 Base-Backbone interact. energy: -1.102 local terms energy: -425.046892 where: bonds (distance) C4'-P energy: -70.590 bonds (distance) P-C4' energy: -80.088 flat angles C4'-P-C4' energy: -83.030 flat angles P-C4'-P energy: -51.909 tors. eta vs tors. theta energy: -139.430 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1614.243419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.243419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.443419 (E_RNA) where: Base-Base interactions energy: -907.961 where: short stacking energy: -405.191 Base-Backbone interact. energy: -0.238 local terms energy: -425.243748 where: bonds (distance) C4'-P energy: -68.031 bonds (distance) P-C4' energy: -70.825 flat angles C4'-P-C4' energy: -92.033 flat angles P-C4'-P energy: -61.649 tors. eta vs tors. theta energy: -132.706 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1506.284055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.284055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.684055 (E_RNA) where: Base-Base interactions energy: -834.132 where: short stacking energy: -343.887 Base-Backbone interact. energy: 1.888 local terms energy: -391.440041 where: bonds (distance) C4'-P energy: -72.933 bonds (distance) P-C4' energy: -71.060 flat angles C4'-P-C4' energy: -78.335 flat angles P-C4'-P energy: -50.894 tors. eta vs tors. theta energy: -118.217 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1437.385326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.385326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.185326 (E_RNA) where: Base-Base interactions energy: -803.694 where: short stacking energy: -322.405 Base-Backbone interact. energy: -1.035 local terms energy: -373.456666 where: bonds (distance) C4'-P energy: -72.331 bonds (distance) P-C4' energy: -69.325 flat angles C4'-P-C4' energy: -89.436 flat angles P-C4'-P energy: -46.621 tors. eta vs tors. theta energy: -95.744 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1352.811561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.811561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.611561 (E_RNA) where: Base-Base interactions energy: -793.932 where: short stacking energy: -308.104 Base-Backbone interact. energy: -2.978 local terms energy: -314.702042 where: bonds (distance) C4'-P energy: -55.280 bonds (distance) P-C4' energy: -65.646 flat angles C4'-P-C4' energy: -68.548 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -92.808 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1939.561822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.561822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.961822 (E_RNA) where: Base-Base interactions energy: -1129.200 where: short stacking energy: -482.779 Base-Backbone interact. energy: -1.561 local terms energy: -517.201095 where: bonds (distance) C4'-P energy: -83.728 bonds (distance) P-C4' energy: -94.083 flat angles C4'-P-C4' energy: -108.946 flat angles P-C4'-P energy: -75.796 tors. eta vs tors. theta energy: -154.648 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1874.782625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.782625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.982625 (E_RNA) where: Base-Base interactions energy: -1093.936 where: short stacking energy: -459.302 Base-Backbone interact. energy: -1.181 local terms energy: -489.866243 where: bonds (distance) C4'-P energy: -89.555 bonds (distance) P-C4' energy: -81.844 flat angles C4'-P-C4' energy: -97.541 flat angles P-C4'-P energy: -71.270 tors. eta vs tors. theta energy: -149.656 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1839.464481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.464481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.064481 (E_RNA) where: Base-Base interactions energy: -1049.112 where: short stacking energy: -435.084 Base-Backbone interact. energy: -0.463 local terms energy: -496.489491 where: bonds (distance) C4'-P energy: -97.053 bonds (distance) P-C4' energy: -83.807 flat angles C4'-P-C4' energy: -98.026 flat angles P-C4'-P energy: -72.857 tors. eta vs tors. theta energy: -144.746 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1777.929665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.929665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.729665 (E_RNA) where: Base-Base interactions energy: -1051.726 where: short stacking energy: -441.998 Base-Backbone interact. energy: -0.953 local terms energy: -457.051523 where: bonds (distance) C4'-P energy: -72.283 bonds (distance) P-C4' energy: -80.568 flat angles C4'-P-C4' energy: -100.139 flat angles P-C4'-P energy: -64.787 tors. eta vs tors. theta energy: -139.274 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1723.358999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.358999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.958999 (E_RNA) where: Base-Base interactions energy: -1001.330 where: short stacking energy: -403.496 Base-Backbone interact. energy: -1.982 local terms energy: -453.646150 where: bonds (distance) C4'-P energy: -71.394 bonds (distance) P-C4' energy: -86.510 flat angles C4'-P-C4' energy: -103.696 flat angles P-C4'-P energy: -63.411 tors. eta vs tors. theta energy: -128.636 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1599.996895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.996895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.196895 (E_RNA) where: Base-Base interactions energy: -866.526 where: short stacking energy: -371.226 Base-Backbone interact. energy: 0.820 local terms energy: -444.491487 where: bonds (distance) C4'-P energy: -84.540 bonds (distance) P-C4' energy: -88.557 flat angles C4'-P-C4' energy: -78.714 flat angles P-C4'-P energy: -67.346 tors. eta vs tors. theta energy: -125.334 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1606.769141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.769141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.169141 (E_RNA) where: Base-Base interactions energy: -895.972 where: short stacking energy: -371.866 Base-Backbone interact. energy: 0.114 local terms energy: -419.311544 where: bonds (distance) C4'-P energy: -54.994 bonds (distance) P-C4' energy: -79.426 flat angles C4'-P-C4' energy: -98.516 flat angles P-C4'-P energy: -62.432 tors. eta vs tors. theta energy: -123.943 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1491.930099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.930099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.530099 (E_RNA) where: Base-Base interactions energy: -828.920 where: short stacking energy: -334.842 Base-Backbone interact. energy: -1.896 local terms energy: -385.714292 where: bonds (distance) C4'-P energy: -65.953 bonds (distance) P-C4' energy: -75.997 flat angles C4'-P-C4' energy: -85.847 flat angles P-C4'-P energy: -49.922 tors. eta vs tors. theta energy: -107.995 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1391.916209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.916209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.516209 (E_RNA) where: Base-Base interactions energy: -770.465 where: short stacking energy: -294.822 Base-Backbone interact. energy: -1.265 local terms energy: -371.785894 where: bonds (distance) C4'-P energy: -71.256 bonds (distance) P-C4' energy: -68.074 flat angles C4'-P-C4' energy: -85.106 flat angles P-C4'-P energy: -55.555 tors. eta vs tors. theta energy: -91.795 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1279.645929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.645929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.045929 (E_RNA) where: Base-Base interactions energy: -713.093 where: short stacking energy: -273.318 Base-Backbone interact. energy: -2.110 local terms energy: -308.843151 where: bonds (distance) C4'-P energy: -50.986 bonds (distance) P-C4' energy: -82.838 flat angles C4'-P-C4' energy: -72.078 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -73.363 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1921.730436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.730436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.130436 (E_RNA) where: Base-Base interactions energy: -1104.730 where: short stacking energy: -454.315 Base-Backbone interact. energy: -0.235 local terms energy: -516.164826 where: bonds (distance) C4'-P energy: -90.740 bonds (distance) P-C4' energy: -94.444 flat angles C4'-P-C4' energy: -99.865 flat angles P-C4'-P energy: -81.033 tors. eta vs tors. theta energy: -150.083 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1863.997484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.997484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.797484 (E_RNA) where: Base-Base interactions energy: -1077.676 where: short stacking energy: -440.077 Base-Backbone interact. energy: -1.178 local terms energy: -489.943269 where: bonds (distance) C4'-P energy: -79.776 bonds (distance) P-C4' energy: -84.659 flat angles C4'-P-C4' energy: -110.926 flat angles P-C4'-P energy: -65.329 tors. eta vs tors. theta energy: -149.253 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1852.780878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.780878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.380878 (E_RNA) where: Base-Base interactions energy: -1066.610 where: short stacking energy: -456.676 Base-Backbone interact. energy: -1.633 local terms energy: -491.137812 where: bonds (distance) C4'-P energy: -82.011 bonds (distance) P-C4' energy: -82.296 flat angles C4'-P-C4' energy: -100.736 flat angles P-C4'-P energy: -67.952 tors. eta vs tors. theta energy: -158.143 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1765.113920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.113920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.713920 (E_RNA) where: Base-Base interactions energy: -1028.049 where: short stacking energy: -429.563 Base-Backbone interact. energy: -2.419 local terms energy: -441.245936 where: bonds (distance) C4'-P energy: -67.132 bonds (distance) P-C4' energy: -80.603 flat angles C4'-P-C4' energy: -94.635 flat angles P-C4'-P energy: -56.923 tors. eta vs tors. theta energy: -141.953 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1700.789180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.789180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.389180 (E_RNA) where: Base-Base interactions energy: -995.175 where: short stacking energy: -426.038 Base-Backbone interact. energy: -2.914 local terms energy: -436.299555 where: bonds (distance) C4'-P energy: -73.869 bonds (distance) P-C4' energy: -70.617 flat angles C4'-P-C4' energy: -97.681 flat angles P-C4'-P energy: -60.685 tors. eta vs tors. theta energy: -133.448 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1656.841044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.841044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.841044 (E_RNA) where: Base-Base interactions energy: -936.649 where: short stacking energy: -387.768 Base-Backbone interact. energy: -0.617 local terms energy: -440.575600 where: bonds (distance) C4'-P energy: -76.308 bonds (distance) P-C4' energy: -81.732 flat angles C4'-P-C4' energy: -95.104 flat angles P-C4'-P energy: -49.399 tors. eta vs tors. theta energy: -138.033 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1579.228264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.228264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.228264 (E_RNA) where: Base-Base interactions energy: -891.326 where: short stacking energy: -359.384 Base-Backbone interact. energy: -0.597 local terms energy: -408.304970 where: bonds (distance) C4'-P energy: -81.350 bonds (distance) P-C4' energy: -69.421 flat angles C4'-P-C4' energy: -89.819 flat angles P-C4'-P energy: -48.212 tors. eta vs tors. theta energy: -119.503 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1501.520616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.520616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.720616 (E_RNA) where: Base-Base interactions energy: -824.616 where: short stacking energy: -333.439 Base-Backbone interact. energy: 0.412 local terms energy: -396.516600 where: bonds (distance) C4'-P energy: -66.242 bonds (distance) P-C4' energy: -78.147 flat angles C4'-P-C4' energy: -85.923 flat angles P-C4'-P energy: -57.271 tors. eta vs tors. theta energy: -108.933 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1366.520959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.520959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.920959 (E_RNA) where: Base-Base interactions energy: -762.686 where: short stacking energy: -294.363 Base-Backbone interact. energy: -0.415 local terms energy: -347.819859 where: bonds (distance) C4'-P energy: -72.782 bonds (distance) P-C4' energy: -76.546 flat angles C4'-P-C4' energy: -72.686 flat angles P-C4'-P energy: -45.831 tors. eta vs tors. theta energy: -79.975 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1254.622973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.622973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.822973 (E_RNA) where: Base-Base interactions energy: -701.891 where: short stacking energy: -260.523 Base-Backbone interact. energy: 10.142 local terms energy: -318.073600 where: bonds (distance) C4'-P energy: -57.153 bonds (distance) P-C4' energy: -71.721 flat angles C4'-P-C4' energy: -71.491 flat angles P-C4'-P energy: -44.193 tors. eta vs tors. theta energy: -73.515 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1882.010549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.010549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.610549 (E_RNA) where: Base-Base interactions energy: -1100.742 where: short stacking energy: -472.126 Base-Backbone interact. energy: -0.242 local terms energy: -496.626251 where: bonds (distance) C4'-P energy: -82.898 bonds (distance) P-C4' energy: -83.841 flat angles C4'-P-C4' energy: -106.120 flat angles P-C4'-P energy: -70.440 tors. eta vs tors. theta energy: -153.327 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1904.242407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.242407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.442407 (E_RNA) where: Base-Base interactions energy: -1083.752 where: short stacking energy: -465.746 Base-Backbone interact. energy: -0.510 local terms energy: -512.180084 where: bonds (distance) C4'-P energy: -90.527 bonds (distance) P-C4' energy: -87.001 flat angles C4'-P-C4' energy: -100.384 flat angles P-C4'-P energy: -79.722 tors. eta vs tors. theta energy: -154.545 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1842.146493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.146493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.546493 (E_RNA) where: Base-Base interactions energy: -1073.826 where: short stacking energy: -462.235 Base-Backbone interact. energy: -0.834 local terms energy: -475.886238 where: bonds (distance) C4'-P energy: -82.139 bonds (distance) P-C4' energy: -70.941 flat angles C4'-P-C4' energy: -93.522 flat angles P-C4'-P energy: -72.105 tors. eta vs tors. theta energy: -157.180 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1793.961585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.961585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.761585 (E_RNA) where: Base-Base interactions energy: -1031.009 where: short stacking energy: -443.071 Base-Backbone interact. energy: 3.583 local terms energy: -480.335804 where: bonds (distance) C4'-P energy: -77.515 bonds (distance) P-C4' energy: -78.796 flat angles C4'-P-C4' energy: -103.652 flat angles P-C4'-P energy: -76.070 tors. eta vs tors. theta energy: -144.303 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1734.431419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.431419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.231419 (E_RNA) where: Base-Base interactions energy: -1003.512 where: short stacking energy: -425.136 Base-Backbone interact. energy: -2.934 local terms energy: -450.785368 where: bonds (distance) C4'-P energy: -65.406 bonds (distance) P-C4' energy: -94.286 flat angles C4'-P-C4' energy: -95.597 flat angles P-C4'-P energy: -59.178 tors. eta vs tors. theta energy: -136.318 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1675.640424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.640424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.040424 (E_RNA) where: Base-Base interactions energy: -945.433 where: short stacking energy: -384.891 Base-Backbone interact. energy: -0.440 local terms energy: -465.166952 where: bonds (distance) C4'-P energy: -83.796 bonds (distance) P-C4' energy: -77.760 flat angles C4'-P-C4' energy: -106.715 flat angles P-C4'-P energy: -58.977 tors. eta vs tors. theta energy: -137.919 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1548.047145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.047145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.647145 (E_RNA) where: Base-Base interactions energy: -880.236 where: short stacking energy: -362.498 Base-Backbone interact. energy: -1.245 local terms energy: -400.165780 where: bonds (distance) C4'-P energy: -72.717 bonds (distance) P-C4' energy: -74.625 flat angles C4'-P-C4' energy: -84.513 flat angles P-C4'-P energy: -47.248 tors. eta vs tors. theta energy: -121.063 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1526.663238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.663238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.263238 (E_RNA) where: Base-Base interactions energy: -842.817 where: short stacking energy: -353.979 Base-Backbone interact. energy: 2.948 local terms energy: -402.393463 where: bonds (distance) C4'-P energy: -61.945 bonds (distance) P-C4' energy: -86.184 flat angles C4'-P-C4' energy: -93.591 flat angles P-C4'-P energy: -51.691 tors. eta vs tors. theta energy: -108.983 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1350.968711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.968711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.368711 (E_RNA) where: Base-Base interactions energy: -765.580 where: short stacking energy: -301.297 Base-Backbone interact. energy: -0.528 local terms energy: -347.261221 where: bonds (distance) C4'-P energy: -52.097 bonds (distance) P-C4' energy: -74.996 flat angles C4'-P-C4' energy: -89.463 flat angles P-C4'-P energy: -41.719 tors. eta vs tors. theta energy: -88.986 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1311.917548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.917548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.917548 (E_RNA) where: Base-Base interactions energy: -712.655 where: short stacking energy: -306.940 Base-Backbone interact. energy: 4.787 local terms energy: -352.049200 where: bonds (distance) C4'-P energy: -75.909 bonds (distance) P-C4' energy: -76.867 flat angles C4'-P-C4' energy: -69.157 flat angles P-C4'-P energy: -43.920 tors. eta vs tors. theta energy: -86.195 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1902.075676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.075676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.075676 (E_RNA) where: Base-Base interactions energy: -1113.035 where: short stacking energy: -472.965 Base-Backbone interact. energy: -1.792 local terms energy: -508.248708 where: bonds (distance) C4'-P energy: -92.283 bonds (distance) P-C4' energy: -91.427 flat angles C4'-P-C4' energy: -104.849 flat angles P-C4'-P energy: -69.894 tors. eta vs tors. theta energy: -149.796 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1903.473635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.473635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.073635 (E_RNA) where: Base-Base interactions energy: -1080.600 where: short stacking energy: -471.077 Base-Backbone interact. energy: -1.229 local terms energy: -519.244196 where: bonds (distance) C4'-P energy: -76.423 bonds (distance) P-C4' energy: -92.725 flat angles C4'-P-C4' energy: -110.074 flat angles P-C4'-P energy: -82.052 tors. eta vs tors. theta energy: -157.970 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1841.293159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.293159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.693159 (E_RNA) where: Base-Base interactions energy: -1041.859 where: short stacking energy: -440.349 Base-Backbone interact. energy: 0.543 local terms energy: -499.377082 where: bonds (distance) C4'-P energy: -92.782 bonds (distance) P-C4' energy: -90.954 flat angles C4'-P-C4' energy: -95.520 flat angles P-C4'-P energy: -69.957 tors. eta vs tors. theta energy: -150.164 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1800.933414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.933414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.333414 (E_RNA) where: Base-Base interactions energy: -1035.653 where: short stacking energy: -430.960 Base-Backbone interact. energy: -0.592 local terms energy: -482.087956 where: bonds (distance) C4'-P energy: -88.642 bonds (distance) P-C4' energy: -91.945 flat angles C4'-P-C4' energy: -100.803 flat angles P-C4'-P energy: -59.314 tors. eta vs tors. theta energy: -141.383 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1724.630259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.630259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.830259 (E_RNA) where: Base-Base interactions energy: -1013.369 where: short stacking energy: -406.108 Base-Backbone interact. energy: -2.624 local terms energy: -427.837240 where: bonds (distance) C4'-P energy: -72.414 bonds (distance) P-C4' energy: -71.137 flat angles C4'-P-C4' energy: -84.599 flat angles P-C4'-P energy: -66.701 tors. eta vs tors. theta energy: -132.986 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1668.385261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.385261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.185261 (E_RNA) where: Base-Base interactions energy: -943.455 where: short stacking energy: -387.687 Base-Backbone interact. energy: 2.778 local terms energy: -432.507829 where: bonds (distance) C4'-P energy: -79.913 bonds (distance) P-C4' energy: -77.970 flat angles C4'-P-C4' energy: -92.776 flat angles P-C4'-P energy: -52.363 tors. eta vs tors. theta energy: -129.486 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1616.525561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.525561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.925561 (E_RNA) where: Base-Base interactions energy: -919.159 where: short stacking energy: -371.566 Base-Backbone interact. energy: 3.240 local terms energy: -418.005859 where: bonds (distance) C4'-P energy: -74.854 bonds (distance) P-C4' energy: -87.425 flat angles C4'-P-C4' energy: -89.966 flat angles P-C4'-P energy: -41.026 tors. eta vs tors. theta energy: -124.735 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1514.141682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.141682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.741682 (E_RNA) where: Base-Base interactions energy: -826.612 where: short stacking energy: -353.494 Base-Backbone interact. energy: 0.258 local terms energy: -412.387483 where: bonds (distance) C4'-P energy: -74.741 bonds (distance) P-C4' energy: -86.348 flat angles C4'-P-C4' energy: -85.098 flat angles P-C4'-P energy: -52.750 tors. eta vs tors. theta energy: -113.450 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1426.197458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.197458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.197458 (E_RNA) where: Base-Base interactions energy: -780.789 where: short stacking energy: -311.649 Base-Backbone interact. energy: 2.453 local terms energy: -377.861545 where: bonds (distance) C4'-P energy: -70.171 bonds (distance) P-C4' energy: -82.581 flat angles C4'-P-C4' energy: -81.933 flat angles P-C4'-P energy: -48.915 tors. eta vs tors. theta energy: -94.262 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1319.272644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.272644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.872644 (E_RNA) where: Base-Base interactions energy: -700.668 where: short stacking energy: -272.847 Base-Backbone interact. energy: -1.036 local terms energy: -360.168620 where: bonds (distance) C4'-P energy: -65.794 bonds (distance) P-C4' energy: -83.647 flat angles C4'-P-C4' energy: -71.454 flat angles P-C4'-P energy: -44.730 tors. eta vs tors. theta energy: -94.544 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1915.905691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.905691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.105691 (E_RNA) where: Base-Base interactions energy: -1115.323 where: short stacking energy: -481.130 Base-Backbone interact. energy: 0.304 local terms energy: -502.086382 where: bonds (distance) C4'-P energy: -80.461 bonds (distance) P-C4' energy: -87.190 flat angles C4'-P-C4' energy: -111.500 flat angles P-C4'-P energy: -62.190 tors. eta vs tors. theta energy: -160.747 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1856.169501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.169501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.169501 (E_RNA) where: Base-Base interactions energy: -1101.026 where: short stacking energy: -467.784 Base-Backbone interact. energy: -1.445 local terms energy: -474.697858 where: bonds (distance) C4'-P energy: -71.177 bonds (distance) P-C4' energy: -90.818 flat angles C4'-P-C4' energy: -101.136 flat angles P-C4'-P energy: -63.934 tors. eta vs tors. theta energy: -147.634 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1855.583018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.583018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.983018 (E_RNA) where: Base-Base interactions energy: -1065.513 where: short stacking energy: -462.795 Base-Backbone interact. energy: 0.486 local terms energy: -489.955695 where: bonds (distance) C4'-P energy: -79.321 bonds (distance) P-C4' energy: -80.378 flat angles C4'-P-C4' energy: -100.077 flat angles P-C4'-P energy: -67.394 tors. eta vs tors. theta energy: -162.787 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1802.975615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.975615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.375615 (E_RNA) where: Base-Base interactions energy: -1019.793 where: short stacking energy: -418.514 Base-Backbone interact. energy: 0.936 local terms energy: -492.518883 where: bonds (distance) C4'-P energy: -85.434 bonds (distance) P-C4' energy: -92.727 flat angles C4'-P-C4' energy: -105.911 flat angles P-C4'-P energy: -63.867 tors. eta vs tors. theta energy: -144.581 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1703.560914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.560914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.960914 (E_RNA) where: Base-Base interactions energy: -975.260 where: short stacking energy: -418.111 Base-Backbone interact. energy: -1.412 local terms energy: -444.289241 where: bonds (distance) C4'-P energy: -87.648 bonds (distance) P-C4' energy: -77.334 flat angles C4'-P-C4' energy: -87.508 flat angles P-C4'-P energy: -60.560 tors. eta vs tors. theta energy: -131.238 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1663.142882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.142882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.742882 (E_RNA) where: Base-Base interactions energy: -949.928 where: short stacking energy: -398.573 Base-Backbone interact. energy: -0.496 local terms energy: -428.318978 where: bonds (distance) C4'-P energy: -75.789 bonds (distance) P-C4' energy: -80.002 flat angles C4'-P-C4' energy: -83.554 flat angles P-C4'-P energy: -63.653 tors. eta vs tors. theta energy: -125.321 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1619.043246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.043246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.443246 (E_RNA) where: Base-Base interactions energy: -912.495 where: short stacking energy: -365.882 Base-Backbone interact. energy: -2.378 local terms energy: -403.571081 where: bonds (distance) C4'-P energy: -73.691 bonds (distance) P-C4' energy: -63.430 flat angles C4'-P-C4' energy: -85.892 flat angles P-C4'-P energy: -55.716 tors. eta vs tors. theta energy: -124.841 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1512.451660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.451660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.051660 (E_RNA) where: Base-Base interactions energy: -841.360 where: short stacking energy: -345.586 Base-Backbone interact. energy: 0.048 local terms energy: -386.738863 where: bonds (distance) C4'-P energy: -65.430 bonds (distance) P-C4' energy: -67.578 flat angles C4'-P-C4' energy: -83.411 flat angles P-C4'-P energy: -53.885 tors. eta vs tors. theta energy: -116.434 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1422.465473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.465473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.465473 (E_RNA) where: Base-Base interactions energy: -789.465 where: short stacking energy: -323.600 Base-Backbone interact. energy: -2.249 local terms energy: -360.751863 where: bonds (distance) C4'-P energy: -60.652 bonds (distance) P-C4' energy: -72.059 flat angles C4'-P-C4' energy: -80.715 flat angles P-C4'-P energy: -53.858 tors. eta vs tors. theta energy: -93.468 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1353.027160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.027160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.027160 (E_RNA) where: Base-Base interactions energy: -762.406 where: short stacking energy: -300.908 Base-Backbone interact. energy: -0.473 local terms energy: -347.148259 where: bonds (distance) C4'-P energy: -72.945 bonds (distance) P-C4' energy: -52.452 flat angles C4'-P-C4' energy: -90.451 flat angles P-C4'-P energy: -36.950 tors. eta vs tors. theta energy: -94.350 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1919.847636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.847636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.447636 (E_RNA) where: Base-Base interactions energy: -1102.908 where: short stacking energy: -480.974 Base-Backbone interact. energy: 0.088 local terms energy: -514.627485 where: bonds (distance) C4'-P energy: -96.569 bonds (distance) P-C4' energy: -80.019 flat angles C4'-P-C4' energy: -107.046 flat angles P-C4'-P energy: -66.443 tors. eta vs tors. theta energy: -164.551 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1880.057970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.057970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.257970 (E_RNA) where: Base-Base interactions energy: -1088.149 where: short stacking energy: -466.334 Base-Backbone interact. energy: -1.502 local terms energy: -491.607102 where: bonds (distance) C4'-P energy: -79.118 bonds (distance) P-C4' energy: -86.463 flat angles C4'-P-C4' energy: -102.742 flat angles P-C4'-P energy: -67.164 tors. eta vs tors. theta energy: -156.122 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1825.844549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.844549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.444549 (E_RNA) where: Base-Base interactions energy: -1047.283 where: short stacking energy: -455.577 Base-Backbone interact. energy: 3.192 local terms energy: -488.354028 where: bonds (distance) C4'-P energy: -79.022 bonds (distance) P-C4' energy: -90.493 flat angles C4'-P-C4' energy: -104.339 flat angles P-C4'-P energy: -66.829 tors. eta vs tors. theta energy: -147.672 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1775.293443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.293443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.893443 (E_RNA) where: Base-Base interactions energy: -1027.996 where: short stacking energy: -414.968 Base-Backbone interact. energy: 2.911 local terms energy: -456.809067 where: bonds (distance) C4'-P energy: -85.979 bonds (distance) P-C4' energy: -75.648 flat angles C4'-P-C4' energy: -89.029 flat angles P-C4'-P energy: -63.147 tors. eta vs tors. theta energy: -143.007 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1706.188460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.188460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.188460 (E_RNA) where: Base-Base interactions energy: -964.364 where: short stacking energy: -406.728 Base-Backbone interact. energy: -1.352 local terms energy: -461.472979 where: bonds (distance) C4'-P energy: -85.801 bonds (distance) P-C4' energy: -87.293 flat angles C4'-P-C4' energy: -90.881 flat angles P-C4'-P energy: -66.922 tors. eta vs tors. theta energy: -130.576 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1686.572024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.572024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.772024 (E_RNA) where: Base-Base interactions energy: -995.460 where: short stacking energy: -411.670 Base-Backbone interact. energy: 0.497 local terms energy: -410.808311 where: bonds (distance) C4'-P energy: -60.987 bonds (distance) P-C4' energy: -68.480 flat angles C4'-P-C4' energy: -93.674 flat angles P-C4'-P energy: -57.467 tors. eta vs tors. theta energy: -130.201 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1603.089865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.089865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.489865 (E_RNA) where: Base-Base interactions energy: -939.290 where: short stacking energy: -384.789 Base-Backbone interact. energy: 3.590 local terms energy: -384.790171 where: bonds (distance) C4'-P energy: -59.545 bonds (distance) P-C4' energy: -67.212 flat angles C4'-P-C4' energy: -83.649 flat angles P-C4'-P energy: -45.734 tors. eta vs tors. theta energy: -128.649 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1441.384189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.384189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.784189 (E_RNA) where: Base-Base interactions energy: -798.005 where: short stacking energy: -308.900 Base-Backbone interact. energy: -1.155 local terms energy: -377.624264 where: bonds (distance) C4'-P energy: -67.669 bonds (distance) P-C4' energy: -70.072 flat angles C4'-P-C4' energy: -91.490 flat angles P-C4'-P energy: -42.949 tors. eta vs tors. theta energy: -105.444 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1426.085433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.085433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.885433 (E_RNA) where: Base-Base interactions energy: -786.518 where: short stacking energy: -315.349 Base-Backbone interact. energy: -1.202 local terms energy: -370.164969 where: bonds (distance) C4'-P energy: -63.420 bonds (distance) P-C4' energy: -68.678 flat angles C4'-P-C4' energy: -86.935 flat angles P-C4'-P energy: -52.274 tors. eta vs tors. theta energy: -98.859 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1289.000795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.000795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.400795 (E_RNA) where: Base-Base interactions energy: -720.676 where: short stacking energy: -294.429 Base-Backbone interact. energy: 1.044 local terms energy: -331.767923 where: bonds (distance) C4'-P energy: -80.224 bonds (distance) P-C4' energy: -67.303 flat angles C4'-P-C4' energy: -70.600 flat angles P-C4'-P energy: -39.203 tors. eta vs tors. theta energy: -74.438 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1926.840359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.840359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.840359 (E_RNA) where: Base-Base interactions energy: -1104.663 where: short stacking energy: -468.786 Base-Backbone interact. energy: -0.550 local terms energy: -506.626953 where: bonds (distance) C4'-P energy: -89.768 bonds (distance) P-C4' energy: -90.922 flat angles C4'-P-C4' energy: -99.596 flat angles P-C4'-P energy: -68.059 tors. eta vs tors. theta energy: -158.281 Dist. restrs. and SS energy: -315.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1894.831318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.831318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.231318 (E_RNA) where: Base-Base interactions energy: -1066.657 where: short stacking energy: -465.859 Base-Backbone interact. energy: -2.131 local terms energy: -507.443009 where: bonds (distance) C4'-P energy: -86.590 bonds (distance) P-C4' energy: -91.972 flat angles C4'-P-C4' energy: -99.137 flat angles P-C4'-P energy: -76.317 tors. eta vs tors. theta energy: -153.426 Dist. restrs. and SS energy: -318.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1799.350239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.350239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.750239 (E_RNA) where: Base-Base interactions energy: -1033.178 where: short stacking energy: -417.805 Base-Backbone interact. energy: -0.965 local terms energy: -473.607871 where: bonds (distance) C4'-P energy: -85.596 bonds (distance) P-C4' energy: -83.572 flat angles C4'-P-C4' energy: -101.244 flat angles P-C4'-P energy: -61.779 tors. eta vs tors. theta energy: -141.417 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1766.728705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.728705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.328705 (E_RNA) where: Base-Base interactions energy: -989.551 where: short stacking energy: -408.213 Base-Backbone interact. energy: -1.472 local terms energy: -473.305409 where: bonds (distance) C4'-P energy: -85.493 bonds (distance) P-C4' energy: -77.167 flat angles C4'-P-C4' energy: -95.414 flat angles P-C4'-P energy: -72.847 tors. eta vs tors. theta energy: -142.384 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1755.995871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.995871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.795871 (E_RNA) where: Base-Base interactions energy: -1036.865 where: short stacking energy: -442.881 Base-Backbone interact. energy: 1.314 local terms energy: -452.244871 where: bonds (distance) C4'-P energy: -75.633 bonds (distance) P-C4' energy: -68.776 flat angles C4'-P-C4' energy: -104.701 flat angles P-C4'-P energy: -63.836 tors. eta vs tors. theta energy: -139.300 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1704.113972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.113972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.513972 (E_RNA) where: Base-Base interactions energy: -993.072 where: short stacking energy: -404.813 Base-Backbone interact. energy: -0.856 local terms energy: -427.586107 where: bonds (distance) C4'-P energy: -62.656 bonds (distance) P-C4' energy: -78.536 flat angles C4'-P-C4' energy: -91.811 flat angles P-C4'-P energy: -56.265 tors. eta vs tors. theta energy: -138.317 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1633.537870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.537870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.537870 (E_RNA) where: Base-Base interactions energy: -911.338 where: short stacking energy: -384.988 Base-Backbone interact. energy: 1.016 local terms energy: -444.216308 where: bonds (distance) C4'-P energy: -79.716 bonds (distance) P-C4' energy: -75.293 flat angles C4'-P-C4' energy: -98.588 flat angles P-C4'-P energy: -53.506 tors. eta vs tors. theta energy: -137.114 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1493.061243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.061243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.861243 (E_RNA) where: Base-Base interactions energy: -839.847 where: short stacking energy: -346.420 Base-Backbone interact. energy: 2.170 local terms energy: -378.184244 where: bonds (distance) C4'-P energy: -75.947 bonds (distance) P-C4' energy: -68.554 flat angles C4'-P-C4' energy: -80.204 flat angles P-C4'-P energy: -40.683 tors. eta vs tors. theta energy: -112.796 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1402.693576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.693576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.493576 (E_RNA) where: Base-Base interactions energy: -761.125 where: short stacking energy: -299.736 Base-Backbone interact. energy: 0.051 local terms energy: -373.419834 where: bonds (distance) C4'-P energy: -91.074 bonds (distance) P-C4' energy: -72.095 flat angles C4'-P-C4' energy: -70.989 flat angles P-C4'-P energy: -50.532 tors. eta vs tors. theta energy: -88.730 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1302.824644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.824644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.624644 (E_RNA) where: Base-Base interactions energy: -716.818 where: short stacking energy: -287.767 Base-Backbone interact. energy: 1.461 local terms energy: -319.267026 where: bonds (distance) C4'-P energy: -57.225 bonds (distance) P-C4' energy: -72.271 flat angles C4'-P-C4' energy: -68.056 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -89.917 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1934.479442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.479442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.679442 (E_RNA) where: Base-Base interactions energy: -1101.303 where: short stacking energy: -482.930 Base-Backbone interact. energy: 0.476 local terms energy: -534.853323 where: bonds (distance) C4'-P energy: -93.402 bonds (distance) P-C4' energy: -96.114 flat angles C4'-P-C4' energy: -104.341 flat angles P-C4'-P energy: -76.366 tors. eta vs tors. theta energy: -164.630 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1896.263153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.263153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.863153 (E_RNA) where: Base-Base interactions energy: -1110.246 where: short stacking energy: -479.702 Base-Backbone interact. energy: -0.721 local terms energy: -500.896283 where: bonds (distance) C4'-P energy: -94.398 bonds (distance) P-C4' energy: -75.952 flat angles C4'-P-C4' energy: -99.590 flat angles P-C4'-P energy: -70.795 tors. eta vs tors. theta energy: -160.162 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1834.763039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.763039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.963039 (E_RNA) where: Base-Base interactions energy: -1064.391 where: short stacking energy: -444.342 Base-Backbone interact. energy: 1.272 local terms energy: -481.844364 where: bonds (distance) C4'-P energy: -84.645 bonds (distance) P-C4' energy: -90.484 flat angles C4'-P-C4' energy: -100.140 flat angles P-C4'-P energy: -60.092 tors. eta vs tors. theta energy: -146.483 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1780.302638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.302638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.902638 (E_RNA) where: Base-Base interactions energy: -1025.505 where: short stacking energy: -422.358 Base-Backbone interact. energy: -0.784 local terms energy: -469.614335 where: bonds (distance) C4'-P energy: -78.311 bonds (distance) P-C4' energy: -85.703 flat angles C4'-P-C4' energy: -100.651 flat angles P-C4'-P energy: -68.405 tors. eta vs tors. theta energy: -136.544 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1714.186615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.186615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.386615 (E_RNA) where: Base-Base interactions energy: -978.477 where: short stacking energy: -404.117 Base-Backbone interact. energy: -0.144 local terms energy: -454.765227 where: bonds (distance) C4'-P energy: -72.095 bonds (distance) P-C4' energy: -76.390 flat angles C4'-P-C4' energy: -101.858 flat angles P-C4'-P energy: -64.377 tors. eta vs tors. theta energy: -140.045 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1691.866407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.866407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.666407 (E_RNA) where: Base-Base interactions energy: -978.457 where: short stacking energy: -416.156 Base-Backbone interact. energy: 4.338 local terms energy: -431.547343 where: bonds (distance) C4'-P energy: -71.465 bonds (distance) P-C4' energy: -71.442 flat angles C4'-P-C4' energy: -88.248 flat angles P-C4'-P energy: -63.855 tors. eta vs tors. theta energy: -136.537 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1620.566973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.566973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.166973 (E_RNA) where: Base-Base interactions energy: -924.724 where: short stacking energy: -376.375 Base-Backbone interact. energy: -0.913 local terms energy: -428.529469 where: bonds (distance) C4'-P energy: -90.783 bonds (distance) P-C4' energy: -63.398 flat angles C4'-P-C4' energy: -88.911 flat angles P-C4'-P energy: -55.022 tors. eta vs tors. theta energy: -130.415 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1477.552533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.552533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.952533 (E_RNA) where: Base-Base interactions energy: -809.850 where: short stacking energy: -348.571 Base-Backbone interact. energy: 0.763 local terms energy: -376.866105 where: bonds (distance) C4'-P energy: -70.081 bonds (distance) P-C4' energy: -58.574 flat angles C4'-P-C4' energy: -79.855 flat angles P-C4'-P energy: -52.999 tors. eta vs tors. theta energy: -115.357 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1349.312401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.312401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.512401 (E_RNA) where: Base-Base interactions energy: -730.710 where: short stacking energy: -286.031 Base-Backbone interact. energy: 0.014 local terms energy: -355.816627 where: bonds (distance) C4'-P energy: -63.253 bonds (distance) P-C4' energy: -60.333 flat angles C4'-P-C4' energy: -81.628 flat angles P-C4'-P energy: -62.633 tors. eta vs tors. theta energy: -87.970 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1317.883496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.883496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.083496 (E_RNA) where: Base-Base interactions energy: -731.828 where: short stacking energy: -292.457 Base-Backbone interact. energy: -0.552 local terms energy: -331.703812 where: bonds (distance) C4'-P energy: -67.421 bonds (distance) P-C4' energy: -71.003 flat angles C4'-P-C4' energy: -72.139 flat angles P-C4'-P energy: -40.327 tors. eta vs tors. theta energy: -80.814 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1928.311671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.311671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.711671 (E_RNA) where: Base-Base interactions energy: -1111.460 where: short stacking energy: -470.280 Base-Backbone interact. energy: -0.403 local terms energy: -515.848516 where: bonds (distance) C4'-P energy: -94.374 bonds (distance) P-C4' energy: -94.387 flat angles C4'-P-C4' energy: -95.704 flat angles P-C4'-P energy: -67.339 tors. eta vs tors. theta energy: -164.044 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1930.404550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.404550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.004550 (E_RNA) where: Base-Base interactions energy: -1092.702 where: short stacking energy: -475.213 Base-Backbone interact. energy: -0.357 local terms energy: -525.945498 where: bonds (distance) C4'-P energy: -97.285 bonds (distance) P-C4' energy: -94.485 flat angles C4'-P-C4' energy: -101.096 flat angles P-C4'-P energy: -71.149 tors. eta vs tors. theta energy: -161.931 Dist. restrs. and SS energy: -311.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1819.620725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.620725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.020725 (E_RNA) where: Base-Base interactions energy: -1060.994 where: short stacking energy: -456.711 Base-Backbone interact. energy: 1.014 local terms energy: -468.041048 where: bonds (distance) C4'-P energy: -66.882 bonds (distance) P-C4' energy: -79.453 flat angles C4'-P-C4' energy: -103.548 flat angles P-C4'-P energy: -74.158 tors. eta vs tors. theta energy: -144.000 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1776.162679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.162679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.362679 (E_RNA) where: Base-Base interactions energy: -1024.494 where: short stacking energy: -409.734 Base-Backbone interact. energy: -0.161 local terms energy: -461.708436 where: bonds (distance) C4'-P energy: -81.013 bonds (distance) P-C4' energy: -74.776 flat angles C4'-P-C4' energy: -104.240 flat angles P-C4'-P energy: -69.575 tors. eta vs tors. theta energy: -132.103 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1749.397784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.397784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.797784 (E_RNA) where: Base-Base interactions energy: -1017.714 where: short stacking energy: -423.858 Base-Backbone interact. energy: -2.379 local terms energy: -446.705015 where: bonds (distance) C4'-P energy: -75.178 bonds (distance) P-C4' energy: -71.961 flat angles C4'-P-C4' energy: -93.069 flat angles P-C4'-P energy: -67.123 tors. eta vs tors. theta energy: -139.374 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1673.286817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.286817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.886817 (E_RNA) where: Base-Base interactions energy: -964.597 where: short stacking energy: -411.221 Base-Backbone interact. energy: -1.111 local terms energy: -423.179179 where: bonds (distance) C4'-P energy: -58.110 bonds (distance) P-C4' energy: -85.223 flat angles C4'-P-C4' energy: -87.817 flat angles P-C4'-P energy: -60.234 tors. eta vs tors. theta energy: -131.795 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1594.922669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.922669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.322669 (E_RNA) where: Base-Base interactions energy: -933.496 where: short stacking energy: -382.105 Base-Backbone interact. energy: -0.946 local terms energy: -386.881193 where: bonds (distance) C4'-P energy: -66.292 bonds (distance) P-C4' energy: -65.436 flat angles C4'-P-C4' energy: -93.525 flat angles P-C4'-P energy: -44.309 tors. eta vs tors. theta energy: -117.320 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1529.538853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.538853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.338853 (E_RNA) where: Base-Base interactions energy: -837.675 where: short stacking energy: -340.986 Base-Backbone interact. energy: 1.811 local terms energy: -407.474225 where: bonds (distance) C4'-P energy: -81.187 bonds (distance) P-C4' energy: -71.269 flat angles C4'-P-C4' energy: -88.621 flat angles P-C4'-P energy: -58.150 tors. eta vs tors. theta energy: -108.247 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1369.370783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.370783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.570783 (E_RNA) where: Base-Base interactions energy: -771.229 where: short stacking energy: -293.583 Base-Backbone interact. energy: -0.465 local terms energy: -334.877480 where: bonds (distance) C4'-P energy: -66.704 bonds (distance) P-C4' energy: -75.496 flat angles C4'-P-C4' energy: -63.350 flat angles P-C4'-P energy: -37.444 tors. eta vs tors. theta energy: -91.883 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1254.668129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.668129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.468129 (E_RNA) where: Base-Base interactions energy: -676.893 where: short stacking energy: -257.721 Base-Backbone interact. energy: -1.873 local terms energy: -325.702015 where: bonds (distance) C4'-P energy: -64.528 bonds (distance) P-C4' energy: -72.605 flat angles C4'-P-C4' energy: -79.406 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -69.646 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1938.488045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.488045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.088045 (E_RNA) where: Base-Base interactions energy: -1136.523 where: short stacking energy: -472.439 Base-Backbone interact. energy: -1.044 local terms energy: -507.521084 where: bonds (distance) C4'-P energy: -75.066 bonds (distance) P-C4' energy: -102.027 flat angles C4'-P-C4' energy: -101.539 flat angles P-C4'-P energy: -67.159 tors. eta vs tors. theta energy: -161.730 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1894.142020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.142020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.742020 (E_RNA) where: Base-Base interactions energy: -1081.509 where: short stacking energy: -458.398 Base-Backbone interact. energy: -1.109 local terms energy: -518.123923 where: bonds (distance) C4'-P energy: -84.064 bonds (distance) P-C4' energy: -95.037 flat angles C4'-P-C4' energy: -113.508 flat angles P-C4'-P energy: -70.192 tors. eta vs tors. theta energy: -155.323 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1837.891676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.891676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.891676 (E_RNA) where: Base-Base interactions energy: -1074.148 where: short stacking energy: -440.224 Base-Backbone interact. energy: -1.726 local terms energy: -483.018215 where: bonds (distance) C4'-P energy: -92.944 bonds (distance) P-C4' energy: -76.644 flat angles C4'-P-C4' energy: -105.043 flat angles P-C4'-P energy: -66.826 tors. eta vs tors. theta energy: -141.560 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1758.772668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.772668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.772668 (E_RNA) where: Base-Base interactions energy: -1020.908 where: short stacking energy: -415.751 Base-Backbone interact. energy: -0.683 local terms energy: -458.181415 where: bonds (distance) C4'-P energy: -79.515 bonds (distance) P-C4' energy: -75.569 flat angles C4'-P-C4' energy: -94.911 flat angles P-C4'-P energy: -67.922 tors. eta vs tors. theta energy: -140.265 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1737.837027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.837027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.037027 (E_RNA) where: Base-Base interactions energy: -1010.438 where: short stacking energy: -415.619 Base-Backbone interact. energy: -1.135 local terms energy: -436.464242 where: bonds (distance) C4'-P energy: -74.307 bonds (distance) P-C4' energy: -83.023 flat angles C4'-P-C4' energy: -87.097 flat angles P-C4'-P energy: -53.091 tors. eta vs tors. theta energy: -138.946 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1663.264306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.264306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.264306 (E_RNA) where: Base-Base interactions energy: -981.484 where: short stacking energy: -379.875 Base-Backbone interact. energy: -1.280 local terms energy: -401.500477 where: bonds (distance) C4'-P energy: -68.238 bonds (distance) P-C4' energy: -63.540 flat angles C4'-P-C4' energy: -84.984 flat angles P-C4'-P energy: -64.335 tors. eta vs tors. theta energy: -120.403 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1587.347848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.347848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.747848 (E_RNA) where: Base-Base interactions energy: -906.008 where: short stacking energy: -382.295 Base-Backbone interact. energy: -0.768 local terms energy: -415.972622 where: bonds (distance) C4'-P energy: -81.212 bonds (distance) P-C4' energy: -77.335 flat angles C4'-P-C4' energy: -89.972 flat angles P-C4'-P energy: -50.550 tors. eta vs tors. theta energy: -116.903 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1514.456862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.456862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.256862 (E_RNA) where: Base-Base interactions energy: -854.377 where: short stacking energy: -335.728 Base-Backbone interact. energy: -1.661 local terms energy: -372.218321 where: bonds (distance) C4'-P energy: -64.396 bonds (distance) P-C4' energy: -68.066 flat angles C4'-P-C4' energy: -83.136 flat angles P-C4'-P energy: -42.936 tors. eta vs tors. theta energy: -113.684 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1328.686642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.686642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.686642 (E_RNA) where: Base-Base interactions energy: -704.259 where: short stacking energy: -282.892 Base-Backbone interact. energy: -1.635 local terms energy: -352.793477 where: bonds (distance) C4'-P energy: -56.993 bonds (distance) P-C4' energy: -74.993 flat angles C4'-P-C4' energy: -79.302 flat angles P-C4'-P energy: -57.222 tors. eta vs tors. theta energy: -84.284 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1262.694819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.694819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.294819 (E_RNA) where: Base-Base interactions energy: -682.952 where: short stacking energy: -273.570 Base-Backbone interact. energy: 4.500 local terms energy: -335.842651 where: bonds (distance) C4'-P energy: -72.669 bonds (distance) P-C4' energy: -66.412 flat angles C4'-P-C4' energy: -72.566 flat angles P-C4'-P energy: -53.640 tors. eta vs tors. theta energy: -70.556 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1932.980546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.980546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.980546 (E_RNA) where: Base-Base interactions energy: -1112.810 where: short stacking energy: -479.198 Base-Backbone interact. energy: -0.939 local terms energy: -513.231494 where: bonds (distance) C4'-P energy: -87.296 bonds (distance) P-C4' energy: -87.796 flat angles C4'-P-C4' energy: -103.583 flat angles P-C4'-P energy: -75.205 tors. eta vs tors. theta energy: -159.351 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1896.429728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.429728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.829728 (E_RNA) where: Base-Base interactions energy: -1104.931 where: short stacking energy: -480.995 Base-Backbone interact. energy: -0.918 local terms energy: -480.980806 where: bonds (distance) C4'-P energy: -85.789 bonds (distance) P-C4' energy: -76.124 flat angles C4'-P-C4' energy: -99.719 flat angles P-C4'-P energy: -66.341 tors. eta vs tors. theta energy: -153.007 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1796.745046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.745046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.545046 (E_RNA) where: Base-Base interactions energy: -1047.062 where: short stacking energy: -429.696 Base-Backbone interact. energy: -0.972 local terms energy: -471.511385 where: bonds (distance) C4'-P energy: -92.063 bonds (distance) P-C4' energy: -74.672 flat angles C4'-P-C4' energy: -101.838 flat angles P-C4'-P energy: -61.041 tors. eta vs tors. theta energy: -141.899 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1755.508941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.508941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.508941 (E_RNA) where: Base-Base interactions energy: -1030.495 where: short stacking energy: -432.493 Base-Backbone interact. energy: 3.044 local terms energy: -449.058454 where: bonds (distance) C4'-P energy: -77.997 bonds (distance) P-C4' energy: -70.975 flat angles C4'-P-C4' energy: -95.171 flat angles P-C4'-P energy: -62.367 tors. eta vs tors. theta energy: -142.548 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1704.514004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.514004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.914004 (E_RNA) where: Base-Base interactions energy: -978.087 where: short stacking energy: -403.770 Base-Backbone interact. energy: -1.134 local terms energy: -460.693682 where: bonds (distance) C4'-P energy: -82.465 bonds (distance) P-C4' energy: -91.674 flat angles C4'-P-C4' energy: -89.120 flat angles P-C4'-P energy: -60.184 tors. eta vs tors. theta energy: -137.250 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1655.238227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.238227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.638227 (E_RNA) where: Base-Base interactions energy: -964.196 where: short stacking energy: -404.039 Base-Backbone interact. energy: -1.704 local terms energy: -424.738256 where: bonds (distance) C4'-P energy: -66.392 bonds (distance) P-C4' energy: -69.004 flat angles C4'-P-C4' energy: -92.822 flat angles P-C4'-P energy: -67.060 tors. eta vs tors. theta energy: -129.461 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1552.911615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.911615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.511615 (E_RNA) where: Base-Base interactions energy: -882.953 where: short stacking energy: -356.719 Base-Backbone interact. energy: -0.867 local terms energy: -393.690685 where: bonds (distance) C4'-P energy: -65.432 bonds (distance) P-C4' energy: -72.397 flat angles C4'-P-C4' energy: -89.495 flat angles P-C4'-P energy: -60.902 tors. eta vs tors. theta energy: -105.465 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1539.341796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.341796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.541796 (E_RNA) where: Base-Base interactions energy: -863.582 where: short stacking energy: -367.020 Base-Backbone interact. energy: 0.025 local terms energy: -394.984586 where: bonds (distance) C4'-P energy: -69.105 bonds (distance) P-C4' energy: -68.094 flat angles C4'-P-C4' energy: -83.651 flat angles P-C4'-P energy: -62.675 tors. eta vs tors. theta energy: -111.459 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1358.387510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.387510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.587510 (E_RNA) where: Base-Base interactions energy: -752.834 where: short stacking energy: -300.655 Base-Backbone interact. energy: -1.884 local terms energy: -331.868954 where: bonds (distance) C4'-P energy: -52.296 bonds (distance) P-C4' energy: -58.487 flat angles C4'-P-C4' energy: -85.850 flat angles P-C4'-P energy: -48.224 tors. eta vs tors. theta energy: -87.012 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1323.463244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.463244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.663244 (E_RNA) where: Base-Base interactions energy: -722.824 where: short stacking energy: -278.155 Base-Backbone interact. energy: -0.560 local terms energy: -328.279502 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -76.171 flat angles C4'-P-C4' energy: -85.649 flat angles P-C4'-P energy: -42.340 tors. eta vs tors. theta energy: -79.815 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1923.733599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.733599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.733599 (E_RNA) where: Base-Base interactions energy: -1103.282 where: short stacking energy: -460.238 Base-Backbone interact. energy: 0.185 local terms energy: -514.636967 where: bonds (distance) C4'-P energy: -85.296 bonds (distance) P-C4' energy: -92.779 flat angles C4'-P-C4' energy: -105.450 flat angles P-C4'-P energy: -72.222 tors. eta vs tors. theta energy: -158.889 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1905.276157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.276157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.676157 (E_RNA) where: Base-Base interactions energy: -1089.966 where: short stacking energy: -461.248 Base-Backbone interact. energy: -0.017 local terms energy: -514.693003 where: bonds (distance) C4'-P energy: -90.189 bonds (distance) P-C4' energy: -88.977 flat angles C4'-P-C4' energy: -106.484 flat angles P-C4'-P energy: -70.200 tors. eta vs tors. theta energy: -158.843 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1804.203748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.203748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.003748 (E_RNA) where: Base-Base interactions energy: -1036.307 where: short stacking energy: -449.437 Base-Backbone interact. energy: -3.533 local terms energy: -478.164470 where: bonds (distance) C4'-P energy: -73.614 bonds (distance) P-C4' energy: -90.604 flat angles C4'-P-C4' energy: -97.627 flat angles P-C4'-P energy: -78.529 tors. eta vs tors. theta energy: -137.791 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1805.451493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.451493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.451493 (E_RNA) where: Base-Base interactions energy: -1037.254 where: short stacking energy: -449.170 Base-Backbone interact. energy: -0.766 local terms energy: -470.430779 where: bonds (distance) C4'-P energy: -95.222 bonds (distance) P-C4' energy: -80.243 flat angles C4'-P-C4' energy: -102.172 flat angles P-C4'-P energy: -50.905 tors. eta vs tors. theta energy: -141.888 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1754.351994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.351994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.751994 (E_RNA) where: Base-Base interactions energy: -998.642 where: short stacking energy: -409.370 Base-Backbone interact. energy: -0.786 local terms energy: -472.323410 where: bonds (distance) C4'-P energy: -85.104 bonds (distance) P-C4' energy: -85.688 flat angles C4'-P-C4' energy: -96.701 flat angles P-C4'-P energy: -69.749 tors. eta vs tors. theta energy: -135.082 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1671.877140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.877140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.877140 (E_RNA) where: Base-Base interactions energy: -961.632 where: short stacking energy: -405.806 Base-Backbone interact. energy: 6.328 local terms energy: -437.573178 where: bonds (distance) C4'-P energy: -70.186 bonds (distance) P-C4' energy: -69.198 flat angles C4'-P-C4' energy: -94.405 flat angles P-C4'-P energy: -62.219 tors. eta vs tors. theta energy: -141.566 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1566.584455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.584455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.984455 (E_RNA) where: Base-Base interactions energy: -888.159 where: short stacking energy: -382.054 Base-Backbone interact. energy: -0.157 local terms energy: -413.669178 where: bonds (distance) C4'-P energy: -77.228 bonds (distance) P-C4' energy: -71.982 flat angles C4'-P-C4' energy: -89.569 flat angles P-C4'-P energy: -50.334 tors. eta vs tors. theta energy: -124.557 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1535.662796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.662796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.462796 (E_RNA) where: Base-Base interactions energy: -858.950 where: short stacking energy: -343.017 Base-Backbone interact. energy: -0.313 local terms energy: -390.200060 where: bonds (distance) C4'-P energy: -63.822 bonds (distance) P-C4' energy: -73.039 flat angles C4'-P-C4' energy: -88.887 flat angles P-C4'-P energy: -49.792 tors. eta vs tors. theta energy: -114.659 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1330.778928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.778928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.178928 (E_RNA) where: Base-Base interactions energy: -700.135 where: short stacking energy: -276.489 Base-Backbone interact. energy: -1.529 local terms energy: -364.515376 where: bonds (distance) C4'-P energy: -80.982 bonds (distance) P-C4' energy: -79.135 flat angles C4'-P-C4' energy: -68.674 flat angles P-C4'-P energy: -51.618 tors. eta vs tors. theta energy: -84.106 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1258.597451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.597451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.597451 (E_RNA) where: Base-Base interactions energy: -691.098 where: short stacking energy: -261.320 Base-Backbone interact. energy: -0.281 local terms energy: -315.218223 where: bonds (distance) C4'-P energy: -66.057 bonds (distance) P-C4' energy: -69.968 flat angles C4'-P-C4' energy: -63.580 flat angles P-C4'-P energy: -41.630 tors. eta vs tors. theta energy: -73.984 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1920.269478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.269478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.269478 (E_RNA) where: Base-Base interactions energy: -1096.323 where: short stacking energy: -459.350 Base-Backbone interact. energy: 0.633 local terms energy: -509.579777 where: bonds (distance) C4'-P energy: -83.957 bonds (distance) P-C4' energy: -93.600 flat angles C4'-P-C4' energy: -105.401 flat angles P-C4'-P energy: -72.144 tors. eta vs tors. theta energy: -154.477 Dist. restrs. and SS energy: -315.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1901.433951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.433951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.433951 (E_RNA) where: Base-Base interactions energy: -1080.422 where: short stacking energy: -462.757 Base-Backbone interact. energy: 0.683 local terms energy: -515.694809 where: bonds (distance) C4'-P energy: -86.621 bonds (distance) P-C4' energy: -88.962 flat angles C4'-P-C4' energy: -106.948 flat angles P-C4'-P energy: -73.668 tors. eta vs tors. theta energy: -159.495 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1813.143799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.143799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.943799 (E_RNA) where: Base-Base interactions energy: -1043.169 where: short stacking energy: -448.419 Base-Backbone interact. energy: 0.652 local terms energy: -484.426561 where: bonds (distance) C4'-P energy: -82.736 bonds (distance) P-C4' energy: -90.783 flat angles C4'-P-C4' energy: -94.481 flat angles P-C4'-P energy: -72.657 tors. eta vs tors. theta energy: -143.770 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1761.753285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.753285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.753285 (E_RNA) where: Base-Base interactions energy: -1029.294 where: short stacking energy: -433.047 Base-Backbone interact. energy: 3.423 local terms energy: -438.882016 where: bonds (distance) C4'-P energy: -63.218 bonds (distance) P-C4' energy: -83.415 flat angles C4'-P-C4' energy: -87.765 flat angles P-C4'-P energy: -61.670 tors. eta vs tors. theta energy: -142.814 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1769.280380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.280380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.080380 (E_RNA) where: Base-Base interactions energy: -1043.653 where: short stacking energy: -429.088 Base-Backbone interact. energy: -1.027 local terms energy: -438.400727 where: bonds (distance) C4'-P energy: -71.068 bonds (distance) P-C4' energy: -84.395 flat angles C4'-P-C4' energy: -97.877 flat angles P-C4'-P energy: -50.153 tors. eta vs tors. theta energy: -134.907 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1625.495230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.495230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.695230 (E_RNA) where: Base-Base interactions energy: -931.328 where: short stacking energy: -383.191 Base-Backbone interact. energy: -0.945 local terms energy: -403.422368 where: bonds (distance) C4'-P energy: -67.460 bonds (distance) P-C4' energy: -74.872 flat angles C4'-P-C4' energy: -83.099 flat angles P-C4'-P energy: -52.142 tors. eta vs tors. theta energy: -125.849 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1558.095776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.095776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.095776 (E_RNA) where: Base-Base interactions energy: -873.956 where: short stacking energy: -359.131 Base-Backbone interact. energy: -0.651 local terms energy: -395.489437 where: bonds (distance) C4'-P energy: -70.138 bonds (distance) P-C4' energy: -76.490 flat angles C4'-P-C4' energy: -89.412 flat angles P-C4'-P energy: -43.798 tors. eta vs tors. theta energy: -115.652 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1539.234590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.234590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.634590 (E_RNA) where: Base-Base interactions energy: -870.980 where: short stacking energy: -362.293 Base-Backbone interact. energy: 0.673 local terms energy: -404.327911 where: bonds (distance) C4'-P energy: -79.012 bonds (distance) P-C4' energy: -74.137 flat angles C4'-P-C4' energy: -77.936 flat angles P-C4'-P energy: -53.716 tors. eta vs tors. theta energy: -119.527 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1389.397307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.397307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.797307 (E_RNA) where: Base-Base interactions energy: -766.052 where: short stacking energy: -318.223 Base-Backbone interact. energy: -0.913 local terms energy: -348.832598 where: bonds (distance) C4'-P energy: -57.063 bonds (distance) P-C4' energy: -80.165 flat angles C4'-P-C4' energy: -89.348 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -92.031 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1370.179800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.179800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.579800 (E_RNA) where: Base-Base interactions energy: -767.517 where: short stacking energy: -279.606 Base-Backbone interact. energy: 1.782 local terms energy: -330.845434 where: bonds (distance) C4'-P energy: -58.713 bonds (distance) P-C4' energy: -64.122 flat angles C4'-P-C4' energy: -71.442 flat angles P-C4'-P energy: -51.643 tors. eta vs tors. theta energy: -84.925 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1911.295204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.295204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.295204 (E_RNA) where: Base-Base interactions energy: -1076.113 where: short stacking energy: -476.102 Base-Backbone interact. energy: -1.497 local terms energy: -527.684574 where: bonds (distance) C4'-P energy: -93.148 bonds (distance) P-C4' energy: -96.077 flat angles C4'-P-C4' energy: -107.582 flat angles P-C4'-P energy: -70.988 tors. eta vs tors. theta energy: -159.890 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1886.484429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.484429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.884429 (E_RNA) where: Base-Base interactions energy: -1079.507 where: short stacking energy: -455.290 Base-Backbone interact. energy: -1.778 local terms energy: -495.599647 where: bonds (distance) C4'-P energy: -77.913 bonds (distance) P-C4' energy: -85.261 flat angles C4'-P-C4' energy: -103.519 flat angles P-C4'-P energy: -68.274 tors. eta vs tors. theta energy: -160.633 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1817.314419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.314419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.714419 (E_RNA) where: Base-Base interactions energy: -1051.321 where: short stacking energy: -463.072 Base-Backbone interact. energy: -0.809 local terms energy: -473.584883 where: bonds (distance) C4'-P energy: -78.127 bonds (distance) P-C4' energy: -88.308 flat angles C4'-P-C4' energy: -94.026 flat angles P-C4'-P energy: -61.147 tors. eta vs tors. theta energy: -151.977 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1781.062544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.062544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.862544 (E_RNA) where: Base-Base interactions energy: -1014.755 where: short stacking energy: -422.895 Base-Backbone interact. energy: -1.016 local terms energy: -470.091797 where: bonds (distance) C4'-P energy: -76.315 bonds (distance) P-C4' energy: -90.215 flat angles C4'-P-C4' energy: -97.901 flat angles P-C4'-P energy: -70.434 tors. eta vs tors. theta energy: -135.227 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1736.649430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.649430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.649430 (E_RNA) where: Base-Base interactions energy: -1019.033 where: short stacking energy: -424.286 Base-Backbone interact. energy: -1.845 local terms energy: -427.770665 where: bonds (distance) C4'-P energy: -70.640 bonds (distance) P-C4' energy: -80.468 flat angles C4'-P-C4' energy: -89.985 flat angles P-C4'-P energy: -53.267 tors. eta vs tors. theta energy: -133.410 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1646.616096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.616096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.016096 (E_RNA) where: Base-Base interactions energy: -959.349 where: short stacking energy: -390.509 Base-Backbone interact. energy: 5.416 local terms energy: -419.082761 where: bonds (distance) C4'-P energy: -69.861 bonds (distance) P-C4' energy: -75.660 flat angles C4'-P-C4' energy: -95.514 flat angles P-C4'-P energy: -52.470 tors. eta vs tors. theta energy: -125.577 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1582.639363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.639363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.439363 (E_RNA) where: Base-Base interactions energy: -877.898 where: short stacking energy: -367.757 Base-Backbone interact. energy: -0.619 local terms energy: -417.923035 where: bonds (distance) C4'-P energy: -75.146 bonds (distance) P-C4' energy: -80.117 flat angles C4'-P-C4' energy: -82.369 flat angles P-C4'-P energy: -63.733 tors. eta vs tors. theta energy: -116.558 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1470.519749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.519749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.519749 (E_RNA) where: Base-Base interactions energy: -813.541 where: short stacking energy: -335.074 Base-Backbone interact. energy: 2.095 local terms energy: -380.074045 where: bonds (distance) C4'-P energy: -70.724 bonds (distance) P-C4' energy: -67.466 flat angles C4'-P-C4' energy: -84.506 flat angles P-C4'-P energy: -58.819 tors. eta vs tors. theta energy: -98.559 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1531.605971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.605971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.605971 (E_RNA) where: Base-Base interactions energy: -875.473 where: short stacking energy: -366.231 Base-Backbone interact. energy: 0.234 local terms energy: -377.366063 where: bonds (distance) C4'-P energy: -56.325 bonds (distance) P-C4' energy: -69.761 flat angles C4'-P-C4' energy: -76.050 flat angles P-C4'-P energy: -56.581 tors. eta vs tors. theta energy: -118.649 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1358.259791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.259791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.059791 (E_RNA) where: Base-Base interactions energy: -780.893 where: short stacking energy: -299.954 Base-Backbone interact. energy: -2.404 local terms energy: -315.763142 where: bonds (distance) C4'-P energy: -52.701 bonds (distance) P-C4' energy: -58.121 flat angles C4'-P-C4' energy: -71.340 flat angles P-C4'-P energy: -35.438 tors. eta vs tors. theta energy: -98.164 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1923.106489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.106489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.106489 (E_RNA) where: Base-Base interactions energy: -1100.184 where: short stacking energy: -446.712 Base-Backbone interact. energy: -0.797 local terms energy: -516.125478 where: bonds (distance) C4'-P energy: -88.362 bonds (distance) P-C4' energy: -91.666 flat angles C4'-P-C4' energy: -110.199 flat angles P-C4'-P energy: -67.730 tors. eta vs tors. theta energy: -158.168 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1901.613242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.613242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.213242 (E_RNA) where: Base-Base interactions energy: -1106.152 where: short stacking energy: -478.030 Base-Backbone interact. energy: -1.375 local terms energy: -500.686232 where: bonds (distance) C4'-P energy: -86.768 bonds (distance) P-C4' energy: -88.687 flat angles C4'-P-C4' energy: -99.730 flat angles P-C4'-P energy: -67.674 tors. eta vs tors. theta energy: -157.828 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1812.639161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.639161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.439161 (E_RNA) where: Base-Base interactions energy: -1043.938 where: short stacking energy: -449.063 Base-Backbone interact. energy: 0.641 local terms energy: -483.141374 where: bonds (distance) C4'-P energy: -89.483 bonds (distance) P-C4' energy: -86.677 flat angles C4'-P-C4' energy: -101.144 flat angles P-C4'-P energy: -60.313 tors. eta vs tors. theta energy: -145.524 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1764.628003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.628003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.028003 (E_RNA) where: Base-Base interactions energy: -1012.537 where: short stacking energy: -407.395 Base-Backbone interact. energy: -0.094 local terms energy: -451.397413 where: bonds (distance) C4'-P energy: -74.770 bonds (distance) P-C4' energy: -79.595 flat angles C4'-P-C4' energy: -99.472 flat angles P-C4'-P energy: -60.889 tors. eta vs tors. theta energy: -136.671 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1751.762086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.762086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.162086 (E_RNA) where: Base-Base interactions energy: -1000.343 where: short stacking energy: -414.968 Base-Backbone interact. energy: -0.171 local terms energy: -468.648165 where: bonds (distance) C4'-P energy: -78.959 bonds (distance) P-C4' energy: -77.184 flat angles C4'-P-C4' energy: -104.382 flat angles P-C4'-P energy: -69.480 tors. eta vs tors. theta energy: -138.643 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1615.864910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.864910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.864910 (E_RNA) where: Base-Base interactions energy: -901.102 where: short stacking energy: -360.120 Base-Backbone interact. energy: -0.692 local terms energy: -426.071144 where: bonds (distance) C4'-P energy: -65.094 bonds (distance) P-C4' energy: -91.428 flat angles C4'-P-C4' energy: -93.227 flat angles P-C4'-P energy: -56.942 tors. eta vs tors. theta energy: -119.379 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1586.847456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.847456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.447456 (E_RNA) where: Base-Base interactions energy: -878.400 where: short stacking energy: -371.538 Base-Backbone interact. energy: -1.558 local terms energy: -413.489044 where: bonds (distance) C4'-P energy: -77.566 bonds (distance) P-C4' energy: -78.161 flat angles C4'-P-C4' energy: -88.083 flat angles P-C4'-P energy: -55.380 tors. eta vs tors. theta energy: -114.299 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1477.621006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.621006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.421006 (E_RNA) where: Base-Base interactions energy: -845.681 where: short stacking energy: -362.513 Base-Backbone interact. energy: 2.301 local terms energy: -366.040372 where: bonds (distance) C4'-P energy: -56.281 bonds (distance) P-C4' energy: -73.062 flat angles C4'-P-C4' energy: -79.875 flat angles P-C4'-P energy: -45.799 tors. eta vs tors. theta energy: -111.023 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1532.255483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.255483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.455483 (E_RNA) where: Base-Base interactions energy: -870.744 where: short stacking energy: -356.195 Base-Backbone interact. energy: 1.900 local terms energy: -382.611736 where: bonds (distance) C4'-P energy: -70.282 bonds (distance) P-C4' energy: -81.753 flat angles C4'-P-C4' energy: -73.473 flat angles P-C4'-P energy: -50.108 tors. eta vs tors. theta energy: -106.995 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1357.673809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.673809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.673809 (E_RNA) where: Base-Base interactions energy: -769.997 where: short stacking energy: -299.744 Base-Backbone interact. energy: 3.590 local terms energy: -339.266785 where: bonds (distance) C4'-P energy: -49.438 bonds (distance) P-C4' energy: -78.304 flat angles C4'-P-C4' energy: -74.835 flat angles P-C4'-P energy: -49.059 tors. eta vs tors. theta energy: -87.630 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1919.074378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.074378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.074378 (E_RNA) where: Base-Base interactions energy: -1090.586 where: short stacking energy: -444.863 Base-Backbone interact. energy: -1.052 local terms energy: -521.436251 where: bonds (distance) C4'-P energy: -91.606 bonds (distance) P-C4' energy: -94.972 flat angles C4'-P-C4' energy: -109.190 flat angles P-C4'-P energy: -63.345 tors. eta vs tors. theta energy: -162.323 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1923.756801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.756801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.556801 (E_RNA) where: Base-Base interactions energy: -1123.478 where: short stacking energy: -474.996 Base-Backbone interact. energy: -1.456 local terms energy: -494.622623 where: bonds (distance) C4'-P energy: -79.911 bonds (distance) P-C4' energy: -85.209 flat angles C4'-P-C4' energy: -104.420 flat angles P-C4'-P energy: -71.582 tors. eta vs tors. theta energy: -153.501 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1832.833446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.833446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.433446 (E_RNA) where: Base-Base interactions energy: -1053.142 where: short stacking energy: -450.849 Base-Backbone interact. energy: 0.491 local terms energy: -477.782140 where: bonds (distance) C4'-P energy: -74.700 bonds (distance) P-C4' energy: -96.291 flat angles C4'-P-C4' energy: -103.451 flat angles P-C4'-P energy: -57.757 tors. eta vs tors. theta energy: -145.582 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1780.472721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.472721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.672721 (E_RNA) where: Base-Base interactions energy: -1041.234 where: short stacking energy: -423.804 Base-Backbone interact. energy: 0.553 local terms energy: -467.991838 where: bonds (distance) C4'-P energy: -78.341 bonds (distance) P-C4' energy: -84.404 flat angles C4'-P-C4' energy: -94.046 flat angles P-C4'-P energy: -72.141 tors. eta vs tors. theta energy: -139.059 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1753.448172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.448172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.248172 (E_RNA) where: Base-Base interactions energy: -1013.895 where: short stacking energy: -413.548 Base-Backbone interact. energy: 0.055 local terms energy: -435.407674 where: bonds (distance) C4'-P energy: -84.673 bonds (distance) P-C4' energy: -68.980 flat angles C4'-P-C4' energy: -89.427 flat angles P-C4'-P energy: -57.961 tors. eta vs tors. theta energy: -134.367 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1632.030861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.030861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.830861 (E_RNA) where: Base-Base interactions energy: -921.533 where: short stacking energy: -373.914 Base-Backbone interact. energy: 0.155 local terms energy: -415.452758 where: bonds (distance) C4'-P energy: -87.765 bonds (distance) P-C4' energy: -68.515 flat angles C4'-P-C4' energy: -93.627 flat angles P-C4'-P energy: -48.469 tors. eta vs tors. theta energy: -117.077 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1582.151897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.151897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.151897 (E_RNA) where: Base-Base interactions energy: -903.652 where: short stacking energy: -363.520 Base-Backbone interact. energy: 2.501 local terms energy: -402.000459 where: bonds (distance) C4'-P energy: -68.837 bonds (distance) P-C4' energy: -80.755 flat angles C4'-P-C4' energy: -84.749 flat angles P-C4'-P energy: -46.479 tors. eta vs tors. theta energy: -121.180 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1544.792278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.792278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.992278 (E_RNA) where: Base-Base interactions energy: -860.984 where: short stacking energy: -343.830 Base-Backbone interact. energy: -1.350 local terms energy: -410.658352 where: bonds (distance) C4'-P energy: -69.140 bonds (distance) P-C4' energy: -70.687 flat angles C4'-P-C4' energy: -95.738 flat angles P-C4'-P energy: -50.297 tors. eta vs tors. theta energy: -124.797 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1453.947171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.947171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.547171 (E_RNA) where: Base-Base interactions energy: -794.205 where: short stacking energy: -319.831 Base-Backbone interact. energy: -0.825 local terms energy: -401.517628 where: bonds (distance) C4'-P energy: -58.166 bonds (distance) P-C4' energy: -88.160 flat angles C4'-P-C4' energy: -84.871 flat angles P-C4'-P energy: -63.778 tors. eta vs tors. theta energy: -106.543 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1355.473001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.473001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.673001 (E_RNA) where: Base-Base interactions energy: -748.428 where: short stacking energy: -284.169 Base-Backbone interact. energy: -0.856 local terms energy: -343.388603 where: bonds (distance) C4'-P energy: -62.193 bonds (distance) P-C4' energy: -55.937 flat angles C4'-P-C4' energy: -84.883 flat angles P-C4'-P energy: -55.884 tors. eta vs tors. theta energy: -84.491 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1904.360225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.360225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.560225 (E_RNA) where: Base-Base interactions energy: -1101.743 where: short stacking energy: -466.778 Base-Backbone interact. energy: -1.644 local terms energy: -511.173684 where: bonds (distance) C4'-P energy: -76.373 bonds (distance) P-C4' energy: -96.535 flat angles C4'-P-C4' energy: -106.190 flat angles P-C4'-P energy: -76.112 tors. eta vs tors. theta energy: -155.964 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1880.155945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.155945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.755945 (E_RNA) where: Base-Base interactions energy: -1084.464 where: short stacking energy: -472.254 Base-Backbone interact. energy: -0.361 local terms energy: -501.930514 where: bonds (distance) C4'-P energy: -89.500 bonds (distance) P-C4' energy: -93.188 flat angles C4'-P-C4' energy: -98.565 flat angles P-C4'-P energy: -63.303 tors. eta vs tors. theta energy: -157.375 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1790.249480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.249480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.249480 (E_RNA) where: Base-Base interactions energy: -1042.687 where: short stacking energy: -434.854 Base-Backbone interact. energy: 1.389 local terms energy: -451.951594 where: bonds (distance) C4'-P energy: -74.296 bonds (distance) P-C4' energy: -91.555 flat angles C4'-P-C4' energy: -90.769 flat angles P-C4'-P energy: -54.354 tors. eta vs tors. theta energy: -140.976 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1772.768629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.768629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.568629 (E_RNA) where: Base-Base interactions energy: -997.618 where: short stacking energy: -402.436 Base-Backbone interact. energy: -0.030 local terms energy: -479.919855 where: bonds (distance) C4'-P energy: -80.194 bonds (distance) P-C4' energy: -98.199 flat angles C4'-P-C4' energy: -94.013 flat angles P-C4'-P energy: -65.091 tors. eta vs tors. theta energy: -142.423 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1699.670312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.670312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.670312 (E_RNA) where: Base-Base interactions energy: -966.288 where: short stacking energy: -401.429 Base-Backbone interact. energy: 5.562 local terms energy: -441.944351 where: bonds (distance) C4'-P energy: -75.027 bonds (distance) P-C4' energy: -82.422 flat angles C4'-P-C4' energy: -97.165 flat angles P-C4'-P energy: -64.857 tors. eta vs tors. theta energy: -122.473 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1673.807836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.807836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.807836 (E_RNA) where: Base-Base interactions energy: -947.220 where: short stacking energy: -394.135 Base-Backbone interact. energy: 2.604 local terms energy: -432.191978 where: bonds (distance) C4'-P energy: -76.877 bonds (distance) P-C4' energy: -78.682 flat angles C4'-P-C4' energy: -93.835 flat angles P-C4'-P energy: -64.073 tors. eta vs tors. theta energy: -118.725 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1597.216436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.216436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.416436 (E_RNA) where: Base-Base interactions energy: -878.624 where: short stacking energy: -365.017 Base-Backbone interact. energy: 0.014 local terms energy: -428.806589 where: bonds (distance) C4'-P energy: -70.256 bonds (distance) P-C4' energy: -83.344 flat angles C4'-P-C4' energy: -91.867 flat angles P-C4'-P energy: -59.529 tors. eta vs tors. theta energy: -123.810 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1536.374173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.374173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.974173 (E_RNA) where: Base-Base interactions energy: -840.382 where: short stacking energy: -352.998 Base-Backbone interact. energy: 0.074 local terms energy: -420.666573 where: bonds (distance) C4'-P energy: -77.515 bonds (distance) P-C4' energy: -75.442 flat angles C4'-P-C4' energy: -92.735 flat angles P-C4'-P energy: -59.111 tors. eta vs tors. theta energy: -115.863 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1438.044433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.044433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.844433 (E_RNA) where: Base-Base interactions energy: -804.273 where: short stacking energy: -300.928 Base-Backbone interact. energy: 1.481 local terms energy: -367.052930 where: bonds (distance) C4'-P energy: -62.255 bonds (distance) P-C4' energy: -67.683 flat angles C4'-P-C4' energy: -79.631 flat angles P-C4'-P energy: -56.201 tors. eta vs tors. theta energy: -101.282 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1373.357102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.357102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.357102 (E_RNA) where: Base-Base interactions energy: -779.295 where: short stacking energy: -315.263 Base-Backbone interact. energy: -0.744 local terms energy: -341.318244 where: bonds (distance) C4'-P energy: -60.956 bonds (distance) P-C4' energy: -68.057 flat angles C4'-P-C4' energy: -71.896 flat angles P-C4'-P energy: -49.898 tors. eta vs tors. theta energy: -90.511 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1921.296029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.296029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.696029 (E_RNA) where: Base-Base interactions energy: -1105.080 where: short stacking energy: -474.165 Base-Backbone interact. energy: -0.816 local terms energy: -514.799410 where: bonds (distance) C4'-P energy: -88.872 bonds (distance) P-C4' energy: -94.769 flat angles C4'-P-C4' energy: -103.164 flat angles P-C4'-P energy: -75.456 tors. eta vs tors. theta energy: -152.538 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1900.036201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.036201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.836201 (E_RNA) where: Base-Base interactions energy: -1084.379 where: short stacking energy: -471.555 Base-Backbone interact. energy: -0.559 local terms energy: -510.898217 where: bonds (distance) C4'-P energy: -87.488 bonds (distance) P-C4' energy: -93.586 flat angles C4'-P-C4' energy: -109.169 flat angles P-C4'-P energy: -69.672 tors. eta vs tors. theta energy: -150.983 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1814.609192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.609192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.409192 (E_RNA) where: Base-Base interactions energy: -1050.310 where: short stacking energy: -454.768 Base-Backbone interact. energy: -0.088 local terms energy: -460.010499 where: bonds (distance) C4'-P energy: -72.207 bonds (distance) P-C4' energy: -73.522 flat angles C4'-P-C4' energy: -107.919 flat angles P-C4'-P energy: -49.981 tors. eta vs tors. theta energy: -156.381 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1764.095241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.095241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.695241 (E_RNA) where: Base-Base interactions energy: -1019.097 where: short stacking energy: -433.270 Base-Backbone interact. energy: -1.356 local terms energy: -459.242230 where: bonds (distance) C4'-P energy: -79.599 bonds (distance) P-C4' energy: -84.300 flat angles C4'-P-C4' energy: -95.043 flat angles P-C4'-P energy: -57.905 tors. eta vs tors. theta energy: -142.395 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1675.302835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.302835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.102835 (E_RNA) where: Base-Base interactions energy: -974.795 where: short stacking energy: -389.453 Base-Backbone interact. energy: 0.154 local terms energy: -414.462514 where: bonds (distance) C4'-P energy: -52.869 bonds (distance) P-C4' energy: -80.865 flat angles C4'-P-C4' energy: -83.891 flat angles P-C4'-P energy: -61.718 tors. eta vs tors. theta energy: -135.120 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1666.559024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.559024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.359024 (E_RNA) where: Base-Base interactions energy: -966.762 where: short stacking energy: -405.535 Base-Backbone interact. energy: -0.534 local terms energy: -404.063037 where: bonds (distance) C4'-P energy: -65.866 bonds (distance) P-C4' energy: -80.130 flat angles C4'-P-C4' energy: -91.924 flat angles P-C4'-P energy: -45.260 tors. eta vs tors. theta energy: -120.883 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1587.041955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.041955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.041955 (E_RNA) where: Base-Base interactions energy: -918.389 where: short stacking energy: -384.861 Base-Backbone interact. energy: -2.479 local terms energy: -396.173480 where: bonds (distance) C4'-P energy: -58.030 bonds (distance) P-C4' energy: -81.391 flat angles C4'-P-C4' energy: -85.822 flat angles P-C4'-P energy: -55.106 tors. eta vs tors. theta energy: -115.825 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1577.320372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.320372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.920372 (E_RNA) where: Base-Base interactions energy: -883.454 where: short stacking energy: -362.493 Base-Backbone interact. energy: -1.264 local terms energy: -426.202243 where: bonds (distance) C4'-P energy: -80.377 bonds (distance) P-C4' energy: -83.186 flat angles C4'-P-C4' energy: -85.104 flat angles P-C4'-P energy: -57.249 tors. eta vs tors. theta energy: -120.286 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1398.676383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.676383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.076383 (E_RNA) where: Base-Base interactions energy: -787.603 where: short stacking energy: -323.453 Base-Backbone interact. energy: 0.745 local terms energy: -356.217800 where: bonds (distance) C4'-P energy: -70.655 bonds (distance) P-C4' energy: -67.504 flat angles C4'-P-C4' energy: -72.287 flat angles P-C4'-P energy: -50.827 tors. eta vs tors. theta energy: -94.945 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1317.881966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.881966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.681966 (E_RNA) where: Base-Base interactions energy: -707.421 where: short stacking energy: -277.652 Base-Backbone interact. energy: -0.963 local terms energy: -341.297781 where: bonds (distance) C4'-P energy: -68.959 bonds (distance) P-C4' energy: -61.310 flat angles C4'-P-C4' energy: -82.789 flat angles P-C4'-P energy: -42.515 tors. eta vs tors. theta energy: -85.725 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1908.653299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.653299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.653299 (E_RNA) where: Base-Base interactions energy: -1093.291 where: short stacking energy: -478.834 Base-Backbone interact. energy: -1.639 local terms energy: -507.723062 where: bonds (distance) C4'-P energy: -97.736 bonds (distance) P-C4' energy: -81.299 flat angles C4'-P-C4' energy: -103.006 flat angles P-C4'-P energy: -65.434 tors. eta vs tors. theta energy: -160.249 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1900.662391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.662391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.062391 (E_RNA) where: Base-Base interactions energy: -1110.009 where: short stacking energy: -484.880 Base-Backbone interact. energy: -1.029 local terms energy: -489.024696 where: bonds (distance) C4'-P energy: -79.523 bonds (distance) P-C4' energy: -85.020 flat angles C4'-P-C4' energy: -99.549 flat angles P-C4'-P energy: -62.424 tors. eta vs tors. theta energy: -162.509 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1799.019993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.019993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.419993 (E_RNA) where: Base-Base interactions energy: -1029.530 where: short stacking energy: -430.923 Base-Backbone interact. energy: -3.296 local terms energy: -474.593689 where: bonds (distance) C4'-P energy: -90.583 bonds (distance) P-C4' energy: -91.151 flat angles C4'-P-C4' energy: -100.931 flat angles P-C4'-P energy: -48.959 tors. eta vs tors. theta energy: -142.970 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1816.358758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.358758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.758758 (E_RNA) where: Base-Base interactions energy: -1083.259 where: short stacking energy: -456.199 Base-Backbone interact. energy: -0.349 local terms energy: -450.150997 where: bonds (distance) C4'-P energy: -75.886 bonds (distance) P-C4' energy: -66.529 flat angles C4'-P-C4' energy: -89.896 flat angles P-C4'-P energy: -72.740 tors. eta vs tors. theta energy: -145.100 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1701.642332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.642332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.842332 (E_RNA) where: Base-Base interactions energy: -960.981 where: short stacking energy: -405.973 Base-Backbone interact. energy: -0.685 local terms energy: -441.176523 where: bonds (distance) C4'-P energy: -81.500 bonds (distance) P-C4' energy: -74.563 flat angles C4'-P-C4' energy: -93.421 flat angles P-C4'-P energy: -63.758 tors. eta vs tors. theta energy: -127.934 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1629.199129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.199129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.999129 (E_RNA) where: Base-Base interactions energy: -925.589 where: short stacking energy: -374.826 Base-Backbone interact. energy: 4.039 local terms energy: -412.449081 where: bonds (distance) C4'-P energy: -76.598 bonds (distance) P-C4' energy: -69.693 flat angles C4'-P-C4' energy: -84.148 flat angles P-C4'-P energy: -57.737 tors. eta vs tors. theta energy: -124.272 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1616.128967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.128967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.328967 (E_RNA) where: Base-Base interactions energy: -913.386 where: short stacking energy: -393.287 Base-Backbone interact. energy: 5.136 local terms energy: -418.078229 where: bonds (distance) C4'-P energy: -62.809 bonds (distance) P-C4' energy: -62.778 flat angles C4'-P-C4' energy: -97.198 flat angles P-C4'-P energy: -64.783 tors. eta vs tors. theta energy: -130.510 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1516.111849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.111849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.711849 (E_RNA) where: Base-Base interactions energy: -887.646 where: short stacking energy: -353.514 Base-Backbone interact. energy: 1.677 local terms energy: -363.742993 where: bonds (distance) C4'-P energy: -45.594 bonds (distance) P-C4' energy: -83.859 flat angles C4'-P-C4' energy: -79.599 flat angles P-C4'-P energy: -40.131 tors. eta vs tors. theta energy: -114.559 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1446.814110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.814110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.614110 (E_RNA) where: Base-Base interactions energy: -797.086 where: short stacking energy: -334.621 Base-Backbone interact. energy: 3.678 local terms energy: -385.206962 where: bonds (distance) C4'-P energy: -66.391 bonds (distance) P-C4' energy: -67.608 flat angles C4'-P-C4' energy: -85.490 flat angles P-C4'-P energy: -59.388 tors. eta vs tors. theta energy: -106.331 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1192.091942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.091942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.891942 (E_RNA) where: Base-Base interactions energy: -640.628 where: short stacking energy: -257.386 Base-Backbone interact. energy: 2.601 local terms energy: -339.864775 where: bonds (distance) C4'-P energy: -72.462 bonds (distance) P-C4' energy: -88.678 flat angles C4'-P-C4' energy: -61.401 flat angles P-C4'-P energy: -53.597 tors. eta vs tors. theta energy: -63.726 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1908.511596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.511596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.711596 (E_RNA) where: Base-Base interactions energy: -1082.445 where: short stacking energy: -451.206 Base-Backbone interact. energy: -0.841 local terms energy: -517.425221 where: bonds (distance) C4'-P energy: -90.022 bonds (distance) P-C4' energy: -101.299 flat angles C4'-P-C4' energy: -94.114 flat angles P-C4'-P energy: -71.965 tors. eta vs tors. theta energy: -160.024 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1861.097298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.097298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.497298 (E_RNA) where: Base-Base interactions energy: -1079.775 where: short stacking energy: -464.029 Base-Backbone interact. energy: -1.057 local terms energy: -488.665624 where: bonds (distance) C4'-P energy: -93.474 bonds (distance) P-C4' energy: -89.068 flat angles C4'-P-C4' energy: -101.976 flat angles P-C4'-P energy: -61.258 tors. eta vs tors. theta energy: -142.890 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1871.483618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.483618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.083618 (E_RNA) where: Base-Base interactions energy: -1103.081 where: short stacking energy: -470.492 Base-Backbone interact. energy: -1.663 local terms energy: -473.339509 where: bonds (distance) C4'-P energy: -73.194 bonds (distance) P-C4' energy: -81.775 flat angles C4'-P-C4' energy: -100.166 flat angles P-C4'-P energy: -63.691 tors. eta vs tors. theta energy: -154.514 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1754.589295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.589295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.589295 (E_RNA) where: Base-Base interactions energy: -1017.112 where: short stacking energy: -420.628 Base-Backbone interact. energy: -2.519 local terms energy: -455.959138 where: bonds (distance) C4'-P energy: -80.426 bonds (distance) P-C4' energy: -73.611 flat angles C4'-P-C4' energy: -100.385 flat angles P-C4'-P energy: -59.540 tors. eta vs tors. theta energy: -141.997 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1677.861657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.861657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.261657 (E_RNA) where: Base-Base interactions energy: -980.519 where: short stacking energy: -412.572 Base-Backbone interact. energy: 1.855 local terms energy: -407.597444 where: bonds (distance) C4'-P energy: -66.199 bonds (distance) P-C4' energy: -73.531 flat angles C4'-P-C4' energy: -94.450 flat angles P-C4'-P energy: -51.068 tors. eta vs tors. theta energy: -122.349 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1689.241727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.241727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.841727 (E_RNA) where: Base-Base interactions energy: -963.268 where: short stacking energy: -401.873 Base-Backbone interact. energy: -1.312 local terms energy: -440.262288 where: bonds (distance) C4'-P energy: -80.396 bonds (distance) P-C4' energy: -78.190 flat angles C4'-P-C4' energy: -88.647 flat angles P-C4'-P energy: -61.332 tors. eta vs tors. theta energy: -131.698 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1611.632819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.632819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.832819 (E_RNA) where: Base-Base interactions energy: -911.632 where: short stacking energy: -363.547 Base-Backbone interact. energy: -1.633 local terms energy: -408.567330 where: bonds (distance) C4'-P energy: -78.954 bonds (distance) P-C4' energy: -72.757 flat angles C4'-P-C4' energy: -80.804 flat angles P-C4'-P energy: -50.684 tors. eta vs tors. theta energy: -125.368 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1580.026612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.026612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.626612 (E_RNA) where: Base-Base interactions energy: -921.363 where: short stacking energy: -377.048 Base-Backbone interact. energy: 0.287 local terms energy: -374.550785 where: bonds (distance) C4'-P energy: -71.812 bonds (distance) P-C4' energy: -57.680 flat angles C4'-P-C4' energy: -76.829 flat angles P-C4'-P energy: -49.968 tors. eta vs tors. theta energy: -118.262 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1342.602632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.602632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.002632 (E_RNA) where: Base-Base interactions energy: -715.597 where: short stacking energy: -290.749 Base-Backbone interact. energy: -1.206 local terms energy: -361.199586 where: bonds (distance) C4'-P energy: -67.974 bonds (distance) P-C4' energy: -69.434 flat angles C4'-P-C4' energy: -82.640 flat angles P-C4'-P energy: -54.097 tors. eta vs tors. theta energy: -87.055 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1212.072508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.072508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.272508 (E_RNA) where: Base-Base interactions energy: -655.254 where: short stacking energy: -255.485 Base-Backbone interact. energy: 1.485 local terms energy: -313.503180 where: bonds (distance) C4'-P energy: -61.810 bonds (distance) P-C4' energy: -71.278 flat angles C4'-P-C4' energy: -74.876 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -68.747 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1927.819849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.819849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.019849 (E_RNA) where: Base-Base interactions energy: -1130.739 where: short stacking energy: -478.223 Base-Backbone interact. energy: 0.551 local terms energy: -507.831742 where: bonds (distance) C4'-P energy: -78.988 bonds (distance) P-C4' energy: -91.575 flat angles C4'-P-C4' energy: -105.270 flat angles P-C4'-P energy: -70.165 tors. eta vs tors. theta energy: -161.833 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1831.504833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.504833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.904833 (E_RNA) where: Base-Base interactions energy: -1061.263 where: short stacking energy: -449.160 Base-Backbone interact. energy: -0.090 local terms energy: -478.552150 where: bonds (distance) C4'-P energy: -81.633 bonds (distance) P-C4' energy: -77.383 flat angles C4'-P-C4' energy: -105.978 flat angles P-C4'-P energy: -67.556 tors. eta vs tors. theta energy: -146.003 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1860.646291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.646291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.246291 (E_RNA) where: Base-Base interactions energy: -1070.828 where: short stacking energy: -458.422 Base-Backbone interact. energy: -0.788 local terms energy: -504.630482 where: bonds (distance) C4'-P energy: -88.160 bonds (distance) P-C4' energy: -85.850 flat angles C4'-P-C4' energy: -104.498 flat angles P-C4'-P energy: -65.861 tors. eta vs tors. theta energy: -160.260 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1747.409916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.409916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.009916 (E_RNA) where: Base-Base interactions energy: -1003.350 where: short stacking energy: -418.146 Base-Backbone interact. energy: -1.867 local terms energy: -466.793052 where: bonds (distance) C4'-P energy: -73.470 bonds (distance) P-C4' energy: -86.783 flat angles C4'-P-C4' energy: -111.068 flat angles P-C4'-P energy: -60.756 tors. eta vs tors. theta energy: -134.715 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1721.357006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.357006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.157006 (E_RNA) where: Base-Base interactions energy: -977.741 where: short stacking energy: -422.757 Base-Backbone interact. energy: 4.974 local terms energy: -453.390002 where: bonds (distance) C4'-P energy: -80.093 bonds (distance) P-C4' energy: -70.176 flat angles C4'-P-C4' energy: -90.974 flat angles P-C4'-P energy: -66.118 tors. eta vs tors. theta energy: -146.029 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1641.046143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.046143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.846143 (E_RNA) where: Base-Base interactions energy: -923.985 where: short stacking energy: -394.625 Base-Backbone interact. energy: 2.300 local terms energy: -415.161477 where: bonds (distance) C4'-P energy: -66.124 bonds (distance) P-C4' energy: -57.975 flat angles C4'-P-C4' energy: -97.100 flat angles P-C4'-P energy: -60.343 tors. eta vs tors. theta energy: -133.620 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1618.125233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.125233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.525233 (E_RNA) where: Base-Base interactions energy: -914.939 where: short stacking energy: -379.470 Base-Backbone interact. energy: 5.508 local terms energy: -435.094370 where: bonds (distance) C4'-P energy: -81.893 bonds (distance) P-C4' energy: -88.736 flat angles C4'-P-C4' energy: -90.560 flat angles P-C4'-P energy: -47.745 tors. eta vs tors. theta energy: -126.160 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1564.130849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.130849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.330849 (E_RNA) where: Base-Base interactions energy: -888.822 where: short stacking energy: -353.220 Base-Backbone interact. energy: -0.118 local terms energy: -394.390363 where: bonds (distance) C4'-P energy: -62.661 bonds (distance) P-C4' energy: -85.561 flat angles C4'-P-C4' energy: -71.080 flat angles P-C4'-P energy: -64.019 tors. eta vs tors. theta energy: -111.069 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1347.536120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.536120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.136120 (E_RNA) where: Base-Base interactions energy: -741.975 where: short stacking energy: -283.279 Base-Backbone interact. energy: -4.704 local terms energy: -361.456942 where: bonds (distance) C4'-P energy: -86.007 bonds (distance) P-C4' energy: -82.700 flat angles C4'-P-C4' energy: -76.191 flat angles P-C4'-P energy: -44.159 tors. eta vs tors. theta energy: -72.399 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1214.147734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.147734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.947734 (E_RNA) where: Base-Base interactions energy: -642.748 where: short stacking energy: -251.722 Base-Backbone interact. energy: 0.835 local terms energy: -322.035000 where: bonds (distance) C4'-P energy: -74.987 bonds (distance) P-C4' energy: -71.234 flat angles C4'-P-C4' energy: -73.785 flat angles P-C4'-P energy: -35.218 tors. eta vs tors. theta energy: -66.811 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1925.419189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.419189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.819189 (E_RNA) where: Base-Base interactions energy: -1112.336 where: short stacking energy: -462.333 Base-Backbone interact. energy: -0.920 local terms energy: -511.564000 where: bonds (distance) C4'-P energy: -84.572 bonds (distance) P-C4' energy: -84.135 flat angles C4'-P-C4' energy: -100.793 flat angles P-C4'-P energy: -81.246 tors. eta vs tors. theta energy: -160.819 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1823.040734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.040734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.840734 (E_RNA) where: Base-Base interactions energy: -1054.496 where: short stacking energy: -447.012 Base-Backbone interact. energy: -0.313 local terms energy: -473.031686 where: bonds (distance) C4'-P energy: -88.030 bonds (distance) P-C4' energy: -82.502 flat angles C4'-P-C4' energy: -103.067 flat angles P-C4'-P energy: -60.490 tors. eta vs tors. theta energy: -138.942 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1871.332195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.332195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.932195 (E_RNA) where: Base-Base interactions energy: -1082.103 where: short stacking energy: -456.250 Base-Backbone interact. energy: 0.107 local terms energy: -486.935888 where: bonds (distance) C4'-P energy: -90.768 bonds (distance) P-C4' energy: -86.171 flat angles C4'-P-C4' energy: -91.174 flat angles P-C4'-P energy: -68.472 tors. eta vs tors. theta energy: -150.352 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1758.651582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.651582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.251582 (E_RNA) where: Base-Base interactions energy: -1016.384 where: short stacking energy: -423.619 Base-Backbone interact. energy: -0.304 local terms energy: -448.563340 where: bonds (distance) C4'-P energy: -75.643 bonds (distance) P-C4' energy: -72.682 flat angles C4'-P-C4' energy: -100.424 flat angles P-C4'-P energy: -57.756 tors. eta vs tors. theta energy: -142.058 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1728.187841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.187841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.787841 (E_RNA) where: Base-Base interactions energy: -992.478 where: short stacking energy: -406.839 Base-Backbone interact. energy: 1.673 local terms energy: -452.982493 where: bonds (distance) C4'-P energy: -64.419 bonds (distance) P-C4' energy: -87.711 flat angles C4'-P-C4' energy: -91.562 flat angles P-C4'-P energy: -68.156 tors. eta vs tors. theta energy: -141.135 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1678.141600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.141600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.541600 (E_RNA) where: Base-Base interactions energy: -969.484 where: short stacking energy: -414.384 Base-Backbone interact. energy: -1.301 local terms energy: -424.756250 where: bonds (distance) C4'-P energy: -60.355 bonds (distance) P-C4' energy: -77.888 flat angles C4'-P-C4' energy: -93.590 flat angles P-C4'-P energy: -59.106 tors. eta vs tors. theta energy: -133.818 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1611.119674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.119674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.719674 (E_RNA) where: Base-Base interactions energy: -915.395 where: short stacking energy: -367.516 Base-Backbone interact. energy: 3.811 local terms energy: -415.135514 where: bonds (distance) C4'-P energy: -80.669 bonds (distance) P-C4' energy: -71.022 flat angles C4'-P-C4' energy: -83.046 flat angles P-C4'-P energy: -54.318 tors. eta vs tors. theta energy: -126.082 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1548.378944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.378944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.778944 (E_RNA) where: Base-Base interactions energy: -894.986 where: short stacking energy: -374.090 Base-Backbone interact. energy: -1.217 local terms energy: -378.576008 where: bonds (distance) C4'-P energy: -75.868 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -77.548 flat angles P-C4'-P energy: -46.060 tors. eta vs tors. theta energy: -127.713 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1347.189588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.189588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.189588 (E_RNA) where: Base-Base interactions energy: -735.318 where: short stacking energy: -275.979 Base-Backbone interact. energy: -1.669 local terms energy: -349.202673 where: bonds (distance) C4'-P energy: -74.787 bonds (distance) P-C4' energy: -85.943 flat angles C4'-P-C4' energy: -77.631 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -76.818 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1313.324556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.324556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.124556 (E_RNA) where: Base-Base interactions energy: -719.299 where: short stacking energy: -252.186 Base-Backbone interact. energy: 0.247 local terms energy: -344.072022 where: bonds (distance) C4'-P energy: -81.301 bonds (distance) P-C4' energy: -70.442 flat angles C4'-P-C4' energy: -67.967 flat angles P-C4'-P energy: -54.301 tors. eta vs tors. theta energy: -70.061 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1867.855019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.855019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.855019 (E_RNA) where: Base-Base interactions energy: -1080.818 where: short stacking energy: -448.390 Base-Backbone interact. energy: -1.924 local terms energy: -479.112852 where: bonds (distance) C4'-P energy: -84.987 bonds (distance) P-C4' energy: -85.660 flat angles C4'-P-C4' energy: -95.667 flat angles P-C4'-P energy: -65.074 tors. eta vs tors. theta energy: -147.725 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1898.300204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.300204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.700204 (E_RNA) where: Base-Base interactions energy: -1115.988 where: short stacking energy: -474.818 Base-Backbone interact. energy: -1.904 local terms energy: -488.808314 where: bonds (distance) C4'-P energy: -69.229 bonds (distance) P-C4' energy: -94.289 flat angles C4'-P-C4' energy: -99.113 flat angles P-C4'-P energy: -69.209 tors. eta vs tors. theta energy: -156.969 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1860.243892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.243892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.443892 (E_RNA) where: Base-Base interactions energy: -1066.745 where: short stacking energy: -451.833 Base-Backbone interact. energy: -0.704 local terms energy: -484.994464 where: bonds (distance) C4'-P energy: -76.934 bonds (distance) P-C4' energy: -82.619 flat angles C4'-P-C4' energy: -101.259 flat angles P-C4'-P energy: -68.654 tors. eta vs tors. theta energy: -155.528 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1753.419122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.419122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.819122 (E_RNA) where: Base-Base interactions energy: -1007.074 where: short stacking energy: -414.725 Base-Backbone interact. energy: -1.317 local terms energy: -453.428037 where: bonds (distance) C4'-P energy: -85.423 bonds (distance) P-C4' energy: -87.007 flat angles C4'-P-C4' energy: -90.918 flat angles P-C4'-P energy: -55.349 tors. eta vs tors. theta energy: -134.731 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1701.980516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.980516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.980516 (E_RNA) where: Base-Base interactions energy: -974.286 where: short stacking energy: -388.290 Base-Backbone interact. energy: 0.198 local terms energy: -457.892260 where: bonds (distance) C4'-P energy: -84.096 bonds (distance) P-C4' energy: -81.998 flat angles C4'-P-C4' energy: -100.503 flat angles P-C4'-P energy: -64.424 tors. eta vs tors. theta energy: -126.872 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1674.395969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.395969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.395969 (E_RNA) where: Base-Base interactions energy: -959.772 where: short stacking energy: -399.161 Base-Backbone interact. energy: 1.622 local terms energy: -428.246585 where: bonds (distance) C4'-P energy: -81.013 bonds (distance) P-C4' energy: -65.447 flat angles C4'-P-C4' energy: -89.424 flat angles P-C4'-P energy: -59.206 tors. eta vs tors. theta energy: -133.157 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1625.886086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.886086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.886086 (E_RNA) where: Base-Base interactions energy: -915.232 where: short stacking energy: -361.972 Base-Backbone interact. energy: -0.287 local terms energy: -422.366719 where: bonds (distance) C4'-P energy: -80.687 bonds (distance) P-C4' energy: -78.439 flat angles C4'-P-C4' energy: -89.939 flat angles P-C4'-P energy: -45.662 tors. eta vs tors. theta energy: -127.640 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1572.921944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.921944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.321944 (E_RNA) where: Base-Base interactions energy: -890.036 where: short stacking energy: -360.793 Base-Backbone interact. energy: -0.999 local terms energy: -390.287870 where: bonds (distance) C4'-P energy: -72.819 bonds (distance) P-C4' energy: -59.683 flat angles C4'-P-C4' energy: -79.381 flat angles P-C4'-P energy: -63.585 tors. eta vs tors. theta energy: -114.820 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1311.970142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.970142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.770142 (E_RNA) where: Base-Base interactions energy: -721.038 where: short stacking energy: -272.303 Base-Backbone interact. energy: 0.933 local terms energy: -359.665334 where: bonds (distance) C4'-P energy: -69.289 bonds (distance) P-C4' energy: -78.269 flat angles C4'-P-C4' energy: -86.755 flat angles P-C4'-P energy: -39.990 tors. eta vs tors. theta energy: -85.363 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1340.139912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.139912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.739912 (E_RNA) where: Base-Base interactions energy: -730.202 where: short stacking energy: -288.754 Base-Backbone interact. energy: -0.089 local terms energy: -343.449049 where: bonds (distance) C4'-P energy: -67.802 bonds (distance) P-C4' energy: -61.306 flat angles C4'-P-C4' energy: -90.111 flat angles P-C4'-P energy: -40.856 tors. eta vs tors. theta energy: -83.374 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1875.565719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.565719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.965719 (E_RNA) where: Base-Base interactions energy: -1068.257 where: short stacking energy: -460.532 Base-Backbone interact. energy: -0.227 local terms energy: -488.482272 where: bonds (distance) C4'-P energy: -81.316 bonds (distance) P-C4' energy: -84.583 flat angles C4'-P-C4' energy: -100.156 flat angles P-C4'-P energy: -73.789 tors. eta vs tors. theta energy: -148.638 Dist. restrs. and SS energy: -318.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1872.087952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.087952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.887952 (E_RNA) where: Base-Base interactions energy: -1119.444 where: short stacking energy: -460.590 Base-Backbone interact. energy: -1.629 local terms energy: -464.814863 where: bonds (distance) C4'-P energy: -77.381 bonds (distance) P-C4' energy: -75.609 flat angles C4'-P-C4' energy: -92.435 flat angles P-C4'-P energy: -68.458 tors. eta vs tors. theta energy: -150.933 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1856.104564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.104564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.304564 (E_RNA) where: Base-Base interactions energy: -1052.345 where: short stacking energy: -429.752 Base-Backbone interact. energy: 1.420 local terms energy: -497.379474 where: bonds (distance) C4'-P energy: -84.130 bonds (distance) P-C4' energy: -84.071 flat angles C4'-P-C4' energy: -104.556 flat angles P-C4'-P energy: -68.676 tors. eta vs tors. theta energy: -155.946 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1769.132389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.132389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.132389 (E_RNA) where: Base-Base interactions energy: -1018.647 where: short stacking energy: -420.993 Base-Backbone interact. energy: -2.084 local terms energy: -460.401173 where: bonds (distance) C4'-P energy: -76.421 bonds (distance) P-C4' energy: -87.262 flat angles C4'-P-C4' energy: -97.810 flat angles P-C4'-P energy: -65.834 tors. eta vs tors. theta energy: -133.076 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1714.876829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.876829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.676829 (E_RNA) where: Base-Base interactions energy: -988.289 where: short stacking energy: -400.699 Base-Backbone interact. energy: -0.786 local terms energy: -439.602311 where: bonds (distance) C4'-P energy: -85.063 bonds (distance) P-C4' energy: -72.145 flat angles C4'-P-C4' energy: -92.115 flat angles P-C4'-P energy: -56.054 tors. eta vs tors. theta energy: -134.225 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1647.121435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.121435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.921435 (E_RNA) where: Base-Base interactions energy: -913.745 where: short stacking energy: -388.848 Base-Backbone interact. energy: 3.765 local terms energy: -459.941022 where: bonds (distance) C4'-P energy: -83.076 bonds (distance) P-C4' energy: -82.757 flat angles C4'-P-C4' energy: -94.555 flat angles P-C4'-P energy: -66.230 tors. eta vs tors. theta energy: -133.323 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1606.374764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.374764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.774764 (E_RNA) where: Base-Base interactions energy: -918.220 where: short stacking energy: -384.059 Base-Backbone interact. energy: 3.449 local terms energy: -409.003876 where: bonds (distance) C4'-P energy: -68.024 bonds (distance) P-C4' energy: -67.650 flat angles C4'-P-C4' energy: -82.768 flat angles P-C4'-P energy: -61.638 tors. eta vs tors. theta energy: -128.923 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1526.226471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.226471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.826471 (E_RNA) where: Base-Base interactions energy: -868.574 where: short stacking energy: -355.377 Base-Backbone interact. energy: -1.243 local terms energy: -372.009686 where: bonds (distance) C4'-P energy: -60.491 bonds (distance) P-C4' energy: -59.772 flat angles C4'-P-C4' energy: -90.211 flat angles P-C4'-P energy: -47.914 tors. eta vs tors. theta energy: -113.622 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1371.780091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.780091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.780091 (E_RNA) where: Base-Base interactions energy: -757.014 where: short stacking energy: -293.330 Base-Backbone interact. energy: 0.223 local terms energy: -362.988605 where: bonds (distance) C4'-P energy: -54.886 bonds (distance) P-C4' energy: -74.897 flat angles C4'-P-C4' energy: -93.427 flat angles P-C4'-P energy: -55.004 tors. eta vs tors. theta energy: -84.775 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1320.357442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.357442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.157442 (E_RNA) where: Base-Base interactions energy: -721.340 where: short stacking energy: -278.778 Base-Backbone interact. energy: 2.060 local terms energy: -341.877218 where: bonds (distance) C4'-P energy: -67.458 bonds (distance) P-C4' energy: -67.723 flat angles C4'-P-C4' energy: -85.301 flat angles P-C4'-P energy: -43.371 tors. eta vs tors. theta energy: -78.025 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1907.730162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.730162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.130162 (E_RNA) where: Base-Base interactions energy: -1088.928 where: short stacking energy: -454.322 Base-Backbone interact. energy: -1.299 local terms energy: -525.902782 where: bonds (distance) C4'-P energy: -87.252 bonds (distance) P-C4' energy: -102.237 flat angles C4'-P-C4' energy: -104.599 flat angles P-C4'-P energy: -71.042 tors. eta vs tors. theta energy: -160.772 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1851.323713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.323713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.723713 (E_RNA) where: Base-Base interactions energy: -1061.148 where: short stacking energy: -452.451 Base-Backbone interact. energy: -1.016 local terms energy: -488.559885 where: bonds (distance) C4'-P energy: -95.053 bonds (distance) P-C4' energy: -78.801 flat angles C4'-P-C4' energy: -102.277 flat angles P-C4'-P energy: -71.159 tors. eta vs tors. theta energy: -141.270 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1854.472010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.472010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.472010 (E_RNA) where: Base-Base interactions energy: -1061.922 where: short stacking energy: -450.518 Base-Backbone interact. energy: -1.093 local terms energy: -503.456818 where: bonds (distance) C4'-P energy: -76.098 bonds (distance) P-C4' energy: -92.228 flat angles C4'-P-C4' energy: -94.365 flat angles P-C4'-P energy: -76.328 tors. eta vs tors. theta energy: -164.438 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1755.453816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.453816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.053816 (E_RNA) where: Base-Base interactions energy: -1013.260 where: short stacking energy: -429.648 Base-Backbone interact. energy: 1.033 local terms energy: -458.826919 where: bonds (distance) C4'-P energy: -80.301 bonds (distance) P-C4' energy: -80.464 flat angles C4'-P-C4' energy: -96.799 flat angles P-C4'-P energy: -65.029 tors. eta vs tors. theta energy: -136.234 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1691.213335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.213335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.413335 (E_RNA) where: Base-Base interactions energy: -936.621 where: short stacking energy: -406.297 Base-Backbone interact. energy: -0.927 local terms energy: -454.865950 where: bonds (distance) C4'-P energy: -84.254 bonds (distance) P-C4' energy: -75.135 flat angles C4'-P-C4' energy: -96.676 flat angles P-C4'-P energy: -64.942 tors. eta vs tors. theta energy: -133.859 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1684.213524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.213524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.813524 (E_RNA) where: Base-Base interactions energy: -956.819 where: short stacking energy: -382.121 Base-Backbone interact. energy: -1.178 local terms energy: -441.816692 where: bonds (distance) C4'-P energy: -80.914 bonds (distance) P-C4' energy: -91.687 flat angles C4'-P-C4' energy: -76.241 flat angles P-C4'-P energy: -55.555 tors. eta vs tors. theta energy: -137.420 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1643.598454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.598454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.398454 (E_RNA) where: Base-Base interactions energy: -927.286 where: short stacking energy: -370.531 Base-Backbone interact. energy: -0.753 local terms energy: -429.359568 where: bonds (distance) C4'-P energy: -70.622 bonds (distance) P-C4' energy: -81.654 flat angles C4'-P-C4' energy: -89.335 flat angles P-C4'-P energy: -57.044 tors. eta vs tors. theta energy: -130.704 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1512.294149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.294149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.694149 (E_RNA) where: Base-Base interactions energy: -823.745 where: short stacking energy: -332.766 Base-Backbone interact. energy: -0.433 local terms energy: -414.516173 where: bonds (distance) C4'-P energy: -79.800 bonds (distance) P-C4' energy: -72.563 flat angles C4'-P-C4' energy: -84.550 flat angles P-C4'-P energy: -66.634 tors. eta vs tors. theta energy: -110.968 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1406.570203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.570203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.170203 (E_RNA) where: Base-Base interactions energy: -782.577 where: short stacking energy: -305.408 Base-Backbone interact. energy: 2.777 local terms energy: -369.370262 where: bonds (distance) C4'-P energy: -80.756 bonds (distance) P-C4' energy: -80.303 flat angles C4'-P-C4' energy: -70.791 flat angles P-C4'-P energy: -43.591 tors. eta vs tors. theta energy: -93.930 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1293.919489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.919489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.919489 (E_RNA) where: Base-Base interactions energy: -704.885 where: short stacking energy: -267.324 Base-Backbone interact. energy: 0.190 local terms energy: -328.223984 where: bonds (distance) C4'-P energy: -70.227 bonds (distance) P-C4' energy: -57.915 flat angles C4'-P-C4' energy: -78.904 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -85.687 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1913.026866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.026866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.026866 (E_RNA) where: Base-Base interactions energy: -1115.143 where: short stacking energy: -475.099 Base-Backbone interact. energy: -1.015 local terms energy: -499.868650 where: bonds (distance) C4'-P energy: -70.187 bonds (distance) P-C4' energy: -85.847 flat angles C4'-P-C4' energy: -110.472 flat angles P-C4'-P energy: -76.042 tors. eta vs tors. theta energy: -157.322 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1864.596579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.596579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.196579 (E_RNA) where: Base-Base interactions energy: -1091.998 where: short stacking energy: -454.609 Base-Backbone interact. energy: -1.232 local terms energy: -477.966092 where: bonds (distance) C4'-P energy: -87.315 bonds (distance) P-C4' energy: -78.859 flat angles C4'-P-C4' energy: -95.583 flat angles P-C4'-P energy: -67.134 tors. eta vs tors. theta energy: -149.076 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1817.109291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.109291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.109291 (E_RNA) where: Base-Base interactions energy: -1051.281 where: short stacking energy: -449.461 Base-Backbone interact. energy: 0.320 local terms energy: -478.148441 where: bonds (distance) C4'-P energy: -85.822 bonds (distance) P-C4' energy: -82.395 flat angles C4'-P-C4' energy: -101.453 flat angles P-C4'-P energy: -60.395 tors. eta vs tors. theta energy: -148.084 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1715.679999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.679999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.279999 (E_RNA) where: Base-Base interactions energy: -982.727 where: short stacking energy: -397.803 Base-Backbone interact. energy: -1.151 local terms energy: -438.402821 where: bonds (distance) C4'-P energy: -72.287 bonds (distance) P-C4' energy: -87.120 flat angles C4'-P-C4' energy: -87.925 flat angles P-C4'-P energy: -57.326 tors. eta vs tors. theta energy: -133.745 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1775.105471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.105471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.305471 (E_RNA) where: Base-Base interactions energy: -1023.709 where: short stacking energy: -424.226 Base-Backbone interact. energy: 0.327 local terms energy: -470.923400 where: bonds (distance) C4'-P energy: -83.074 bonds (distance) P-C4' energy: -91.736 flat angles C4'-P-C4' energy: -95.442 flat angles P-C4'-P energy: -59.789 tors. eta vs tors. theta energy: -140.882 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1657.585600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.585600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.385600 (E_RNA) where: Base-Base interactions energy: -954.191 where: short stacking energy: -388.562 Base-Backbone interact. energy: -2.303 local terms energy: -414.891517 where: bonds (distance) C4'-P energy: -64.010 bonds (distance) P-C4' energy: -85.099 flat angles C4'-P-C4' energy: -88.115 flat angles P-C4'-P energy: -52.100 tors. eta vs tors. theta energy: -125.568 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1586.381199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.381199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.381199 (E_RNA) where: Base-Base interactions energy: -905.968 where: short stacking energy: -360.327 Base-Backbone interact. energy: 2.081 local terms energy: -403.494558 where: bonds (distance) C4'-P energy: -75.767 bonds (distance) P-C4' energy: -67.632 flat angles C4'-P-C4' energy: -92.580 flat angles P-C4'-P energy: -46.444 tors. eta vs tors. theta energy: -121.072 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1414.464719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.464719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.664719 (E_RNA) where: Base-Base interactions energy: -790.431 where: short stacking energy: -333.175 Base-Backbone interact. energy: -0.489 local terms energy: -369.744745 where: bonds (distance) C4'-P energy: -62.091 bonds (distance) P-C4' energy: -81.574 flat angles C4'-P-C4' energy: -83.585 flat angles P-C4'-P energy: -49.043 tors. eta vs tors. theta energy: -93.453 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1468.010737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.010737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.610737 (E_RNA) where: Base-Base interactions energy: -827.669 where: short stacking energy: -337.142 Base-Backbone interact. energy: -1.277 local terms energy: -363.664465 where: bonds (distance) C4'-P energy: -71.335 bonds (distance) P-C4' energy: -74.660 flat angles C4'-P-C4' energy: -76.908 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -101.373 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1283.833257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.833257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.433257 (E_RNA) where: Base-Base interactions energy: -696.919 where: short stacking energy: -255.550 Base-Backbone interact. energy: -0.333 local terms energy: -329.180726 where: bonds (distance) C4'-P energy: -51.740 bonds (distance) P-C4' energy: -77.049 flat angles C4'-P-C4' energy: -65.061 flat angles P-C4'-P energy: -48.589 tors. eta vs tors. theta energy: -86.742 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1912.183838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.183838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.783838 (E_RNA) where: Base-Base interactions energy: -1105.295 where: short stacking energy: -469.868 Base-Backbone interact. energy: 0.058 local terms energy: -504.547237 where: bonds (distance) C4'-P energy: -81.053 bonds (distance) P-C4' energy: -88.322 flat angles C4'-P-C4' energy: -109.606 flat angles P-C4'-P energy: -73.147 tors. eta vs tors. theta energy: -152.419 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1897.749202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.749202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.349202 (E_RNA) where: Base-Base interactions energy: -1074.387 where: short stacking energy: -461.362 Base-Backbone interact. energy: -1.296 local terms energy: -519.666351 where: bonds (distance) C4'-P energy: -97.478 bonds (distance) P-C4' energy: -92.061 flat angles C4'-P-C4' energy: -106.997 flat angles P-C4'-P energy: -62.388 tors. eta vs tors. theta energy: -160.742 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1817.272006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.272006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.672006 (E_RNA) where: Base-Base interactions energy: -1021.652 where: short stacking energy: -435.571 Base-Backbone interact. energy: 0.024 local terms energy: -486.043607 where: bonds (distance) C4'-P energy: -75.216 bonds (distance) P-C4' energy: -96.091 flat angles C4'-P-C4' energy: -104.183 flat angles P-C4'-P energy: -65.080 tors. eta vs tors. theta energy: -145.474 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1752.302682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.302682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.702682 (E_RNA) where: Base-Base interactions energy: -998.841 where: short stacking energy: -410.991 Base-Backbone interact. energy: -0.264 local terms energy: -452.597581 where: bonds (distance) C4'-P energy: -72.657 bonds (distance) P-C4' energy: -83.017 flat angles C4'-P-C4' energy: -89.823 flat angles P-C4'-P energy: -61.829 tors. eta vs tors. theta energy: -145.271 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1721.362585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.362585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.962585 (E_RNA) where: Base-Base interactions energy: -1011.502 where: short stacking energy: -428.115 Base-Backbone interact. energy: 1.544 local terms energy: -427.004673 where: bonds (distance) C4'-P energy: -75.309 bonds (distance) P-C4' energy: -55.741 flat angles C4'-P-C4' energy: -97.712 flat angles P-C4'-P energy: -59.297 tors. eta vs tors. theta energy: -138.946 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1671.909338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.909338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.309338 (E_RNA) where: Base-Base interactions energy: -943.630 where: short stacking energy: -413.118 Base-Backbone interact. energy: -0.613 local terms energy: -436.066238 where: bonds (distance) C4'-P energy: -76.035 bonds (distance) P-C4' energy: -79.231 flat angles C4'-P-C4' energy: -86.640 flat angles P-C4'-P energy: -63.577 tors. eta vs tors. theta energy: -130.583 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1647.746017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.746017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.946017 (E_RNA) where: Base-Base interactions energy: -942.285 where: short stacking energy: -377.107 Base-Backbone interact. energy: 1.618 local terms energy: -417.279392 where: bonds (distance) C4'-P energy: -68.276 bonds (distance) P-C4' energy: -61.281 flat angles C4'-P-C4' energy: -89.023 flat angles P-C4'-P energy: -68.961 tors. eta vs tors. theta energy: -129.739 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1440.648283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.648283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.848283 (E_RNA) where: Base-Base interactions energy: -793.178 where: short stacking energy: -300.024 Base-Backbone interact. energy: -1.612 local terms energy: -374.057917 where: bonds (distance) C4'-P energy: -69.264 bonds (distance) P-C4' energy: -87.008 flat angles C4'-P-C4' energy: -71.060 flat angles P-C4'-P energy: -49.159 tors. eta vs tors. theta energy: -97.567 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1506.349173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.349173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.349173 (E_RNA) where: Base-Base interactions energy: -826.472 where: short stacking energy: -333.245 Base-Backbone interact. energy: 0.078 local terms energy: -382.955781 where: bonds (distance) C4'-P energy: -85.730 bonds (distance) P-C4' energy: -67.691 flat angles C4'-P-C4' energy: -75.827 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -117.426 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1333.210828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.210828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.610828 (E_RNA) where: Base-Base interactions energy: -737.433 where: short stacking energy: -305.140 Base-Backbone interact. energy: 5.996 local terms energy: -337.173108 where: bonds (distance) C4'-P energy: -60.006 bonds (distance) P-C4' energy: -62.490 flat angles C4'-P-C4' energy: -85.319 flat angles P-C4'-P energy: -43.335 tors. eta vs tors. theta energy: -86.024 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1926.017489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.017489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.017489 (E_RNA) where: Base-Base interactions energy: -1129.140 where: short stacking energy: -490.287 Base-Backbone interact. energy: 0.344 local terms energy: -509.221756 where: bonds (distance) C4'-P energy: -94.814 bonds (distance) P-C4' energy: -81.829 flat angles C4'-P-C4' energy: -101.707 flat angles P-C4'-P energy: -71.581 tors. eta vs tors. theta energy: -159.291 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1887.122836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.122836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.922836 (E_RNA) where: Base-Base interactions energy: -1078.147 where: short stacking energy: -461.452 Base-Backbone interact. energy: -1.855 local terms energy: -511.921069 where: bonds (distance) C4'-P energy: -92.507 bonds (distance) P-C4' energy: -86.465 flat angles C4'-P-C4' energy: -108.133 flat angles P-C4'-P energy: -70.127 tors. eta vs tors. theta energy: -154.689 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1815.268634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.268634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.468634 (E_RNA) where: Base-Base interactions energy: -1026.545 where: short stacking energy: -427.110 Base-Backbone interact. energy: -0.180 local terms energy: -480.743615 where: bonds (distance) C4'-P energy: -89.320 bonds (distance) P-C4' energy: -88.860 flat angles C4'-P-C4' energy: -95.500 flat angles P-C4'-P energy: -66.526 tors. eta vs tors. theta energy: -140.537 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1773.107766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.107766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.907766 (E_RNA) where: Base-Base interactions energy: -1032.192 where: short stacking energy: -420.682 Base-Backbone interact. energy: -1.309 local terms energy: -435.406586 where: bonds (distance) C4'-P energy: -75.859 bonds (distance) P-C4' energy: -62.973 flat angles C4'-P-C4' energy: -95.663 flat angles P-C4'-P energy: -57.953 tors. eta vs tors. theta energy: -142.959 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1761.089657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.089657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.689657 (E_RNA) where: Base-Base interactions energy: -1038.812 where: short stacking energy: -413.494 Base-Backbone interact. energy: 0.143 local terms energy: -429.021207 where: bonds (distance) C4'-P energy: -76.318 bonds (distance) P-C4' energy: -78.434 flat angles C4'-P-C4' energy: -82.042 flat angles P-C4'-P energy: -60.144 tors. eta vs tors. theta energy: -132.083 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1644.658021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.658021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.458021 (E_RNA) where: Base-Base interactions energy: -959.522 where: short stacking energy: -396.583 Base-Backbone interact. energy: 3.282 local terms energy: -411.217583 where: bonds (distance) C4'-P energy: -55.424 bonds (distance) P-C4' energy: -75.019 flat angles C4'-P-C4' energy: -91.962 flat angles P-C4'-P energy: -55.712 tors. eta vs tors. theta energy: -133.101 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1634.128513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.128513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.728513 (E_RNA) where: Base-Base interactions energy: -938.398 where: short stacking energy: -375.524 Base-Backbone interact. energy: 0.063 local terms energy: -411.393095 where: bonds (distance) C4'-P energy: -67.195 bonds (distance) P-C4' energy: -79.709 flat angles C4'-P-C4' energy: -92.055 flat angles P-C4'-P energy: -51.755 tors. eta vs tors. theta energy: -120.679 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1501.049530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.049530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.449530 (E_RNA) where: Base-Base interactions energy: -834.070 where: short stacking energy: -332.208 Base-Backbone interact. energy: -0.985 local terms energy: -365.394788 where: bonds (distance) C4'-P energy: -62.043 bonds (distance) P-C4' energy: -64.346 flat angles C4'-P-C4' energy: -81.773 flat angles P-C4'-P energy: -47.382 tors. eta vs tors. theta energy: -109.851 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1407.312662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.312662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.712662 (E_RNA) where: Base-Base interactions energy: -762.442 where: short stacking energy: -312.303 Base-Backbone interact. energy: 0.858 local terms energy: -390.129210 where: bonds (distance) C4'-P energy: -65.302 bonds (distance) P-C4' energy: -87.873 flat angles C4'-P-C4' energy: -85.658 flat angles P-C4'-P energy: -45.059 tors. eta vs tors. theta energy: -106.238 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -1379.913144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.913144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.313144 (E_RNA) where: Base-Base interactions energy: -746.077 where: short stacking energy: -290.251 Base-Backbone interact. energy: 2.631 local terms energy: -362.866571 where: bonds (distance) C4'-P energy: -68.405 bonds (distance) P-C4' energy: -68.611 flat angles C4'-P-C4' energy: -81.529 flat angles P-C4'-P energy: -43.408 tors. eta vs tors. theta energy: -100.913 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1926.279696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.279696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.079696 (E_RNA) where: Base-Base interactions energy: -1099.680 where: short stacking energy: -458.097 Base-Backbone interact. energy: 1.583 local terms energy: -523.983006 where: bonds (distance) C4'-P energy: -90.110 bonds (distance) P-C4' energy: -83.597 flat angles C4'-P-C4' energy: -111.063 flat angles P-C4'-P energy: -75.662 tors. eta vs tors. theta energy: -163.551 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1890.440010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.440010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.240010 (E_RNA) where: Base-Base interactions energy: -1076.165 where: short stacking energy: -473.865 Base-Backbone interact. energy: -0.801 local terms energy: -518.273317 where: bonds (distance) C4'-P energy: -94.148 bonds (distance) P-C4' energy: -90.598 flat angles C4'-P-C4' energy: -102.188 flat angles P-C4'-P energy: -73.838 tors. eta vs tors. theta energy: -157.502 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1821.525969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.525969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.325969 (E_RNA) where: Base-Base interactions energy: -1060.792 where: short stacking energy: -447.188 Base-Backbone interact. energy: -1.159 local terms energy: -473.375415 where: bonds (distance) C4'-P energy: -88.517 bonds (distance) P-C4' energy: -76.066 flat angles C4'-P-C4' energy: -102.700 flat angles P-C4'-P energy: -62.688 tors. eta vs tors. theta energy: -143.405 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1722.493673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.493673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.093673 (E_RNA) where: Base-Base interactions energy: -965.177 where: short stacking energy: -405.412 Base-Backbone interact. energy: -1.373 local terms energy: -471.543452 where: bonds (distance) C4'-P energy: -86.868 bonds (distance) P-C4' energy: -81.665 flat angles C4'-P-C4' energy: -100.129 flat angles P-C4'-P energy: -65.295 tors. eta vs tors. theta energy: -137.587 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1736.072223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.072223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.672223 (E_RNA) where: Base-Base interactions energy: -966.496 where: short stacking energy: -408.073 Base-Backbone interact. energy: 3.101 local terms energy: -479.277013 where: bonds (distance) C4'-P energy: -84.654 bonds (distance) P-C4' energy: -92.543 flat angles C4'-P-C4' energy: -101.011 flat angles P-C4'-P energy: -66.772 tors. eta vs tors. theta energy: -134.297 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1675.198939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.198939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.398939 (E_RNA) where: Base-Base interactions energy: -971.749 where: short stacking energy: -410.978 Base-Backbone interact. energy: 3.725 local terms energy: -435.375316 where: bonds (distance) C4'-P energy: -71.328 bonds (distance) P-C4' energy: -86.258 flat angles C4'-P-C4' energy: -86.952 flat angles P-C4'-P energy: -54.210 tors. eta vs tors. theta energy: -136.626 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1668.374569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.374569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.774569 (E_RNA) where: Base-Base interactions energy: -959.087 where: short stacking energy: -391.251 Base-Backbone interact. energy: -1.727 local terms energy: -433.960420 where: bonds (distance) C4'-P energy: -80.428 bonds (distance) P-C4' energy: -68.965 flat angles C4'-P-C4' energy: -94.603 flat angles P-C4'-P energy: -62.532 tors. eta vs tors. theta energy: -127.433 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1548.735258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.735258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.535258 (E_RNA) where: Base-Base interactions energy: -877.870 where: short stacking energy: -366.424 Base-Backbone interact. energy: -1.622 local terms energy: -383.044022 where: bonds (distance) C4'-P energy: -63.614 bonds (distance) P-C4' energy: -53.594 flat angles C4'-P-C4' energy: -80.644 flat angles P-C4'-P energy: -67.422 tors. eta vs tors. theta energy: -117.770 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1366.840198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.840198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.040198 (E_RNA) where: Base-Base interactions energy: -790.228 where: short stacking energy: -316.591 Base-Backbone interact. energy: 1.583 local terms energy: -315.395266 where: bonds (distance) C4'-P energy: -51.436 bonds (distance) P-C4' energy: -57.360 flat angles C4'-P-C4' energy: -81.216 flat angles P-C4'-P energy: -39.828 tors. eta vs tors. theta energy: -85.554 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -1317.741684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.741684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.941684 (E_RNA) where: Base-Base interactions energy: -715.951 where: short stacking energy: -285.354 Base-Backbone interact. energy: 0.190 local terms energy: -339.180534 where: bonds (distance) C4'-P energy: -57.353 bonds (distance) P-C4' energy: -73.854 flat angles C4'-P-C4' energy: -79.299 flat angles P-C4'-P energy: -45.739 tors. eta vs tors. theta energy: -82.935 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1911.645922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.645922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.245922 (E_RNA) where: Base-Base interactions energy: -1092.258 where: short stacking energy: -451.158 Base-Backbone interact. energy: -0.707 local terms energy: -516.280971 where: bonds (distance) C4'-P energy: -87.307 bonds (distance) P-C4' energy: -92.001 flat angles C4'-P-C4' energy: -104.920 flat angles P-C4'-P energy: -73.125 tors. eta vs tors. theta energy: -158.928 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1853.832672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.832672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.232672 (E_RNA) where: Base-Base interactions energy: -1057.768 where: short stacking energy: -456.236 Base-Backbone interact. energy: -0.603 local terms energy: -485.861475 where: bonds (distance) C4'-P energy: -73.389 bonds (distance) P-C4' energy: -93.012 flat angles C4'-P-C4' energy: -104.012 flat angles P-C4'-P energy: -69.820 tors. eta vs tors. theta energy: -145.629 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1885.363589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.363589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.763589 (E_RNA) where: Base-Base interactions energy: -1082.841 where: short stacking energy: -465.421 Base-Backbone interact. energy: -0.342 local terms energy: -501.580836 where: bonds (distance) C4'-P energy: -79.997 bonds (distance) P-C4' energy: -84.308 flat angles C4'-P-C4' energy: -109.456 flat angles P-C4'-P energy: -61.816 tors. eta vs tors. theta energy: -166.004 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1766.242191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.242191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.042191 (E_RNA) where: Base-Base interactions energy: -993.276 where: short stacking energy: -410.281 Base-Backbone interact. energy: -1.472 local terms energy: -476.294194 where: bonds (distance) C4'-P energy: -85.813 bonds (distance) P-C4' energy: -81.877 flat angles C4'-P-C4' energy: -99.238 flat angles P-C4'-P energy: -72.015 tors. eta vs tors. theta energy: -137.352 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1705.593386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.593386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.193386 (E_RNA) where: Base-Base interactions energy: -975.301 where: short stacking energy: -402.757 Base-Backbone interact. energy: 0.416 local terms energy: -437.307618 where: bonds (distance) C4'-P energy: -72.668 bonds (distance) P-C4' energy: -85.447 flat angles C4'-P-C4' energy: -92.951 flat angles P-C4'-P energy: -59.558 tors. eta vs tors. theta energy: -126.684 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1668.604637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.604637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.004637 (E_RNA) where: Base-Base interactions energy: -956.478 where: short stacking energy: -402.063 Base-Backbone interact. energy: -2.270 local terms energy: -436.257072 where: bonds (distance) C4'-P energy: -66.079 bonds (distance) P-C4' energy: -80.303 flat angles C4'-P-C4' energy: -93.117 flat angles P-C4'-P energy: -59.188 tors. eta vs tors. theta energy: -137.569 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1632.034425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.034425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.034425 (E_RNA) where: Base-Base interactions energy: -926.214 where: short stacking energy: -370.345 Base-Backbone interact. energy: -3.423 local terms energy: -405.396861 where: bonds (distance) C4'-P energy: -58.387 bonds (distance) P-C4' energy: -80.000 flat angles C4'-P-C4' energy: -92.270 flat angles P-C4'-P energy: -44.470 tors. eta vs tors. theta energy: -130.270 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1521.042935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.042935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.442935 (E_RNA) where: Base-Base interactions energy: -871.620 where: short stacking energy: -353.460 Base-Backbone interact. energy: -1.015 local terms energy: -374.808612 where: bonds (distance) C4'-P energy: -64.606 bonds (distance) P-C4' energy: -61.282 flat angles C4'-P-C4' energy: -77.864 flat angles P-C4'-P energy: -57.365 tors. eta vs tors. theta energy: -113.691 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1393.153564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.153564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.953564 (E_RNA) where: Base-Base interactions energy: -768.167 where: short stacking energy: -304.621 Base-Backbone interact. energy: -2.252 local terms energy: -345.534260 where: bonds (distance) C4'-P energy: -51.813 bonds (distance) P-C4' energy: -71.646 flat angles C4'-P-C4' energy: -82.672 flat angles P-C4'-P energy: -46.068 tors. eta vs tors. theta energy: -93.335 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1342.436716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.436716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.836716 (E_RNA) where: Base-Base interactions energy: -719.009 where: short stacking energy: -287.169 Base-Backbone interact. energy: -0.530 local terms energy: -358.297918 where: bonds (distance) C4'-P energy: -72.912 bonds (distance) P-C4' energy: -71.360 flat angles C4'-P-C4' energy: -75.739 flat angles P-C4'-P energy: -43.700 tors. eta vs tors. theta energy: -94.587 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1917.559020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.559020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.159020 (E_RNA) where: Base-Base interactions energy: -1098.036 where: short stacking energy: -468.873 Base-Backbone interact. energy: -0.151 local terms energy: -516.971740 where: bonds (distance) C4'-P energy: -88.127 bonds (distance) P-C4' energy: -89.380 flat angles C4'-P-C4' energy: -103.631 flat angles P-C4'-P energy: -79.958 tors. eta vs tors. theta energy: -155.876 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1846.163276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.163276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.363276 (E_RNA) where: Base-Base interactions energy: -1050.132 where: short stacking energy: -452.619 Base-Backbone interact. energy: 1.353 local terms energy: -489.584355 where: bonds (distance) C4'-P energy: -91.174 bonds (distance) P-C4' energy: -89.424 flat angles C4'-P-C4' energy: -98.451 flat angles P-C4'-P energy: -69.542 tors. eta vs tors. theta energy: -140.993 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1855.358716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.358716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.758716 (E_RNA) where: Base-Base interactions energy: -1070.515 where: short stacking energy: -469.526 Base-Backbone interact. energy: 3.971 local terms energy: -497.214421 where: bonds (distance) C4'-P energy: -83.212 bonds (distance) P-C4' energy: -84.214 flat angles C4'-P-C4' energy: -106.754 flat angles P-C4'-P energy: -64.968 tors. eta vs tors. theta energy: -158.067 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1759.352734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.352734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.552734 (E_RNA) where: Base-Base interactions energy: -1007.899 where: short stacking energy: -417.411 Base-Backbone interact. energy: -1.218 local terms energy: -460.435520 where: bonds (distance) C4'-P energy: -63.909 bonds (distance) P-C4' energy: -94.024 flat angles C4'-P-C4' energy: -96.543 flat angles P-C4'-P energy: -66.138 tors. eta vs tors. theta energy: -139.821 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1694.243740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.243740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.643740 (E_RNA) where: Base-Base interactions energy: -951.222 where: short stacking energy: -396.302 Base-Backbone interact. energy: 0.537 local terms energy: -451.958329 where: bonds (distance) C4'-P energy: -83.623 bonds (distance) P-C4' energy: -81.362 flat angles C4'-P-C4' energy: -91.364 flat angles P-C4'-P energy: -59.936 tors. eta vs tors. theta energy: -135.674 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1643.709973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.709973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.309973 (E_RNA) where: Base-Base interactions energy: -925.122 where: short stacking energy: -370.004 Base-Backbone interact. energy: 1.457 local terms energy: -426.644435 where: bonds (distance) C4'-P energy: -81.622 bonds (distance) P-C4' energy: -76.256 flat angles C4'-P-C4' energy: -90.643 flat angles P-C4'-P energy: -47.951 tors. eta vs tors. theta energy: -130.173 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1624.273584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.273584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.673584 (E_RNA) where: Base-Base interactions energy: -913.288 where: short stacking energy: -366.494 Base-Backbone interact. energy: -2.546 local terms energy: -416.839805 where: bonds (distance) C4'-P energy: -80.960 bonds (distance) P-C4' energy: -79.102 flat angles C4'-P-C4' energy: -84.969 flat angles P-C4'-P energy: -50.143 tors. eta vs tors. theta energy: -121.666 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1558.200786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.200786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.600786 (E_RNA) where: Base-Base interactions energy: -901.276 where: short stacking energy: -369.403 Base-Backbone interact. energy: -1.659 local terms energy: -390.666556 where: bonds (distance) C4'-P energy: -55.922 bonds (distance) P-C4' energy: -64.524 flat angles C4'-P-C4' energy: -92.243 flat angles P-C4'-P energy: -60.126 tors. eta vs tors. theta energy: -117.851 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -1372.644393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.644393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.244393 (E_RNA) where: Base-Base interactions energy: -770.022 where: short stacking energy: -284.948 Base-Backbone interact. energy: -1.306 local terms energy: -325.916173 where: bonds (distance) C4'-P energy: -45.155 bonds (distance) P-C4' energy: -66.692 flat angles C4'-P-C4' energy: -67.782 flat angles P-C4'-P energy: -48.954 tors. eta vs tors. theta energy: -97.334 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1275.400701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.400701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.000701 (E_RNA) where: Base-Base interactions energy: -705.465 where: short stacking energy: -271.183 Base-Backbone interact. energy: 1.247 local terms energy: -331.782577 where: bonds (distance) C4'-P energy: -60.957 bonds (distance) P-C4' energy: -74.027 flat angles C4'-P-C4' energy: -84.955 flat angles P-C4'-P energy: -46.022 tors. eta vs tors. theta energy: -65.821 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1914.965265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.965265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.365265 (E_RNA) where: Base-Base interactions energy: -1092.844 where: short stacking energy: -469.543 Base-Backbone interact. energy: 0.545 local terms energy: -522.065994 where: bonds (distance) C4'-P energy: -84.520 bonds (distance) P-C4' energy: -92.592 flat angles C4'-P-C4' energy: -107.997 flat angles P-C4'-P energy: -73.107 tors. eta vs tors. theta energy: -163.850 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1898.343331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.343331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.543331 (E_RNA) where: Base-Base interactions energy: -1091.626 where: short stacking energy: -458.549 Base-Backbone interact. energy: 0.204 local terms energy: -508.121387 where: bonds (distance) C4'-P energy: -84.760 bonds (distance) P-C4' energy: -94.656 flat angles C4'-P-C4' energy: -104.353 flat angles P-C4'-P energy: -72.445 tors. eta vs tors. theta energy: -151.906 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1804.806445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.806445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.006445 (E_RNA) where: Base-Base interactions energy: -1032.115 where: short stacking energy: -419.859 Base-Backbone interact. energy: -0.566 local terms energy: -482.325168 where: bonds (distance) C4'-P energy: -86.171 bonds (distance) P-C4' energy: -81.305 flat angles C4'-P-C4' energy: -100.854 flat angles P-C4'-P energy: -61.333 tors. eta vs tors. theta energy: -152.663 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1757.412296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.412296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.412296 (E_RNA) where: Base-Base interactions energy: -1014.776 where: short stacking energy: -439.373 Base-Backbone interact. energy: -1.190 local terms energy: -462.446545 where: bonds (distance) C4'-P energy: -83.668 bonds (distance) P-C4' energy: -80.782 flat angles C4'-P-C4' energy: -93.065 flat angles P-C4'-P energy: -71.528 tors. eta vs tors. theta energy: -133.404 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1704.699027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.699027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.899027 (E_RNA) where: Base-Base interactions energy: -962.676 where: short stacking energy: -404.645 Base-Backbone interact. energy: -1.078 local terms energy: -451.145333 where: bonds (distance) C4'-P energy: -85.626 bonds (distance) P-C4' energy: -67.561 flat angles C4'-P-C4' energy: -96.898 flat angles P-C4'-P energy: -58.695 tors. eta vs tors. theta energy: -142.365 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1667.877307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.877307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.277307 (E_RNA) where: Base-Base interactions energy: -902.323 where: short stacking energy: -367.894 Base-Backbone interact. energy: -2.248 local terms energy: -462.707287 where: bonds (distance) C4'-P energy: -84.995 bonds (distance) P-C4' energy: -95.554 flat angles C4'-P-C4' energy: -95.219 flat angles P-C4'-P energy: -60.368 tors. eta vs tors. theta energy: -126.572 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1676.637545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.637545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.637545 (E_RNA) where: Base-Base interactions energy: -952.492 where: short stacking energy: -389.948 Base-Backbone interact. energy: 3.573 local terms energy: -448.717831 where: bonds (distance) C4'-P energy: -78.075 bonds (distance) P-C4' energy: -87.480 flat angles C4'-P-C4' energy: -93.056 flat angles P-C4'-P energy: -61.506 tors. eta vs tors. theta energy: -128.600 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1589.118289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.118289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.318289 (E_RNA) where: Base-Base interactions energy: -901.818 where: short stacking energy: -374.273 Base-Backbone interact. energy: 0.631 local terms energy: -407.131661 where: bonds (distance) C4'-P energy: -83.166 bonds (distance) P-C4' energy: -70.510 flat angles C4'-P-C4' energy: -77.018 flat angles P-C4'-P energy: -52.979 tors. eta vs tors. theta energy: -123.458 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1378.320705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.320705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.720705 (E_RNA) where: Base-Base interactions energy: -728.673 where: short stacking energy: -290.914 Base-Backbone interact. energy: -0.924 local terms energy: -375.123989 where: bonds (distance) C4'-P energy: -77.886 bonds (distance) P-C4' energy: -71.538 flat angles C4'-P-C4' energy: -91.001 flat angles P-C4'-P energy: -52.848 tors. eta vs tors. theta energy: -81.851 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1228.780248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.780248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.380248 (E_RNA) where: Base-Base interactions energy: -672.916 where: short stacking energy: -253.481 Base-Backbone interact. energy: 1.126 local terms energy: -326.590466 where: bonds (distance) C4'-P energy: -70.575 bonds (distance) P-C4' energy: -71.458 flat angles C4'-P-C4' energy: -80.506 flat angles P-C4'-P energy: -35.096 tors. eta vs tors. theta energy: -68.955 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1921.493390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.493390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.693390 (E_RNA) where: Base-Base interactions energy: -1121.227 where: short stacking energy: -496.132 Base-Backbone interact. energy: -1.122 local terms energy: -500.343816 where: bonds (distance) C4'-P energy: -75.942 bonds (distance) P-C4' energy: -95.408 flat angles C4'-P-C4' energy: -102.034 flat angles P-C4'-P energy: -65.388 tors. eta vs tors. theta energy: -161.572 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1874.450205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.450205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.450205 (E_RNA) where: Base-Base interactions energy: -1067.765 where: short stacking energy: -460.510 Base-Backbone interact. energy: -1.184 local terms energy: -508.501542 where: bonds (distance) C4'-P energy: -87.961 bonds (distance) P-C4' energy: -89.940 flat angles C4'-P-C4' energy: -106.503 flat angles P-C4'-P energy: -68.766 tors. eta vs tors. theta energy: -155.331 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1805.376680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.376680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.776680 (E_RNA) where: Base-Base interactions energy: -1033.233 where: short stacking energy: -431.999 Base-Backbone interact. energy: -2.839 local terms energy: -477.705565 where: bonds (distance) C4'-P energy: -78.681 bonds (distance) P-C4' energy: -98.837 flat angles C4'-P-C4' energy: -87.492 flat angles P-C4'-P energy: -67.581 tors. eta vs tors. theta energy: -145.114 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1759.931168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.931168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.731168 (E_RNA) where: Base-Base interactions energy: -1011.435 where: short stacking energy: -432.762 Base-Backbone interact. energy: 0.630 local terms energy: -462.926468 where: bonds (distance) C4'-P energy: -81.098 bonds (distance) P-C4' energy: -84.529 flat angles C4'-P-C4' energy: -85.087 flat angles P-C4'-P energy: -65.051 tors. eta vs tors. theta energy: -147.161 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1719.291539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.291539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.691539 (E_RNA) where: Base-Base interactions energy: -961.547 where: short stacking energy: -402.508 Base-Backbone interact. energy: 4.510 local terms energy: -461.654674 where: bonds (distance) C4'-P energy: -75.382 bonds (distance) P-C4' energy: -92.611 flat angles C4'-P-C4' energy: -84.230 flat angles P-C4'-P energy: -72.333 tors. eta vs tors. theta energy: -137.098 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1680.760149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.760149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.360149 (E_RNA) where: Base-Base interactions energy: -951.594 where: short stacking energy: -407.755 Base-Backbone interact. energy: 0.938 local terms energy: -436.704078 where: bonds (distance) C4'-P energy: -68.092 bonds (distance) P-C4' energy: -84.990 flat angles C4'-P-C4' energy: -81.324 flat angles P-C4'-P energy: -62.688 tors. eta vs tors. theta energy: -139.610 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1655.635238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.635238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.435238 (E_RNA) where: Base-Base interactions energy: -949.680 where: short stacking energy: -384.870 Base-Backbone interact. energy: 6.327 local terms energy: -435.082074 where: bonds (distance) C4'-P energy: -84.982 bonds (distance) P-C4' energy: -66.910 flat angles C4'-P-C4' energy: -82.007 flat angles P-C4'-P energy: -63.738 tors. eta vs tors. theta energy: -137.446 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1539.462434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.462434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.462434 (E_RNA) where: Base-Base interactions energy: -876.291 where: short stacking energy: -343.835 Base-Backbone interact. energy: -0.669 local terms energy: -383.502576 where: bonds (distance) C4'-P energy: -68.190 bonds (distance) P-C4' energy: -67.353 flat angles C4'-P-C4' energy: -85.814 flat angles P-C4'-P energy: -56.594 tors. eta vs tors. theta energy: -105.551 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1373.434396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.434396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.034396 (E_RNA) where: Base-Base interactions energy: -716.882 where: short stacking energy: -307.744 Base-Backbone interact. energy: -2.363 local terms energy: -378.789409 where: bonds (distance) C4'-P energy: -67.003 bonds (distance) P-C4' energy: -77.075 flat angles C4'-P-C4' energy: -71.807 flat angles P-C4'-P energy: -49.190 tors. eta vs tors. theta energy: -113.714 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1312.010883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.010883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.410883 (E_RNA) where: Base-Base interactions energy: -750.454 where: short stacking energy: -283.087 Base-Backbone interact. energy: -1.537 local terms energy: -331.419876 where: bonds (distance) C4'-P energy: -81.384 bonds (distance) P-C4' energy: -65.144 flat angles C4'-P-C4' energy: -65.145 flat angles P-C4'-P energy: -43.065 tors. eta vs tors. theta energy: -76.682 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1937.242009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.242009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.842009 (E_RNA) where: Base-Base interactions energy: -1117.367 where: short stacking energy: -497.440 Base-Backbone interact. energy: -0.708 local terms energy: -525.766182 where: bonds (distance) C4'-P energy: -99.192 bonds (distance) P-C4' energy: -91.619 flat angles C4'-P-C4' energy: -102.363 flat angles P-C4'-P energy: -69.796 tors. eta vs tors. theta energy: -162.797 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1887.991829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.991829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.791829 (E_RNA) where: Base-Base interactions energy: -1073.109 where: short stacking energy: -462.188 Base-Backbone interact. energy: -1.129 local terms energy: -500.553868 where: bonds (distance) C4'-P energy: -81.882 bonds (distance) P-C4' energy: -88.515 flat angles C4'-P-C4' energy: -111.036 flat angles P-C4'-P energy: -64.197 tors. eta vs tors. theta energy: -154.924 Dist. restrs. and SS energy: -313.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1798.091031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.091031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.691031 (E_RNA) where: Base-Base interactions energy: -1029.447 where: short stacking energy: -429.150 Base-Backbone interact. energy: 2.954 local terms energy: -496.198049 where: bonds (distance) C4'-P energy: -91.733 bonds (distance) P-C4' energy: -93.633 flat angles C4'-P-C4' energy: -99.181 flat angles P-C4'-P energy: -71.240 tors. eta vs tors. theta energy: -140.411 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1763.103931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.103931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.503931 (E_RNA) where: Base-Base interactions energy: -1006.425 where: short stacking energy: -447.206 Base-Backbone interact. energy: 0.245 local terms energy: -465.323988 where: bonds (distance) C4'-P energy: -85.648 bonds (distance) P-C4' energy: -69.039 flat angles C4'-P-C4' energy: -97.589 flat angles P-C4'-P energy: -58.836 tors. eta vs tors. theta energy: -154.212 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1720.689223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.689223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.089223 (E_RNA) where: Base-Base interactions energy: -993.467 where: short stacking energy: -403.827 Base-Backbone interact. energy: 1.573 local terms energy: -446.194765 where: bonds (distance) C4'-P energy: -85.142 bonds (distance) P-C4' energy: -66.335 flat angles C4'-P-C4' energy: -94.779 flat angles P-C4'-P energy: -59.741 tors. eta vs tors. theta energy: -140.197 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1668.639530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.639530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.639530 (E_RNA) where: Base-Base interactions energy: -948.174 where: short stacking energy: -389.096 Base-Backbone interact. energy: -2.249 local terms energy: -430.216372 where: bonds (distance) C4'-P energy: -67.490 bonds (distance) P-C4' energy: -85.106 flat angles C4'-P-C4' energy: -92.195 flat angles P-C4'-P energy: -54.850 tors. eta vs tors. theta energy: -130.576 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1626.072373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.072373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.072373 (E_RNA) where: Base-Base interactions energy: -924.790 where: short stacking energy: -358.546 Base-Backbone interact. energy: -3.917 local terms energy: -409.365515 where: bonds (distance) C4'-P energy: -79.016 bonds (distance) P-C4' energy: -70.165 flat angles C4'-P-C4' energy: -87.422 flat angles P-C4'-P energy: -46.819 tors. eta vs tors. theta energy: -125.944 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1549.232350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.232350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.632350 (E_RNA) where: Base-Base interactions energy: -852.292 where: short stacking energy: -350.661 Base-Backbone interact. energy: -0.139 local terms energy: -405.201310 where: bonds (distance) C4'-P energy: -74.702 bonds (distance) P-C4' energy: -75.768 flat angles C4'-P-C4' energy: -76.593 flat angles P-C4'-P energy: -59.985 tors. eta vs tors. theta energy: -118.153 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1425.516459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.516459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.916459 (E_RNA) where: Base-Base interactions energy: -777.195 where: short stacking energy: -320.374 Base-Backbone interact. energy: -1.815 local terms energy: -372.906615 where: bonds (distance) C4'-P energy: -72.920 bonds (distance) P-C4' energy: -82.914 flat angles C4'-P-C4' energy: -74.405 flat angles P-C4'-P energy: -51.775 tors. eta vs tors. theta energy: -90.893 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1358.830765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.830765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.230765 (E_RNA) where: Base-Base interactions energy: -761.657 where: short stacking energy: -293.910 Base-Backbone interact. energy: -1.570 local terms energy: -340.003543 where: bonds (distance) C4'-P energy: -71.204 bonds (distance) P-C4' energy: -84.722 flat angles C4'-P-C4' energy: -69.362 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -84.812 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1931.022981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.022981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.022981 (E_RNA) where: Base-Base interactions energy: -1123.630 where: short stacking energy: -501.443 Base-Backbone interact. energy: -1.053 local terms energy: -509.339298 where: bonds (distance) C4'-P energy: -81.668 bonds (distance) P-C4' energy: -94.716 flat angles C4'-P-C4' energy: -104.826 flat angles P-C4'-P energy: -65.867 tors. eta vs tors. theta energy: -162.262 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1871.212540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.212540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.812540 (E_RNA) where: Base-Base interactions energy: -1079.718 where: short stacking energy: -464.190 Base-Backbone interact. energy: -0.633 local terms energy: -497.462375 where: bonds (distance) C4'-P energy: -95.517 bonds (distance) P-C4' energy: -83.188 flat angles C4'-P-C4' energy: -98.343 flat angles P-C4'-P energy: -63.506 tors. eta vs tors. theta energy: -156.908 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1847.278910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.278910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.678910 (E_RNA) where: Base-Base interactions energy: -1062.169 where: short stacking energy: -453.447 Base-Backbone interact. energy: -2.952 local terms energy: -472.558058 where: bonds (distance) C4'-P energy: -83.781 bonds (distance) P-C4' energy: -83.896 flat angles C4'-P-C4' energy: -94.785 flat angles P-C4'-P energy: -61.821 tors. eta vs tors. theta energy: -148.275 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1778.258806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.258806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.458806 (E_RNA) where: Base-Base interactions energy: -1036.981 where: short stacking energy: -425.451 Base-Backbone interact. energy: -1.331 local terms energy: -459.146870 where: bonds (distance) C4'-P energy: -92.052 bonds (distance) P-C4' energy: -78.841 flat angles C4'-P-C4' energy: -96.276 flat angles P-C4'-P energy: -58.012 tors. eta vs tors. theta energy: -133.966 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1729.698823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.698823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.698823 (E_RNA) where: Base-Base interactions energy: -982.840 where: short stacking energy: -402.718 Base-Backbone interact. energy: 0.895 local terms energy: -450.753990 where: bonds (distance) C4'-P energy: -81.748 bonds (distance) P-C4' energy: -79.798 flat angles C4'-P-C4' energy: -95.009 flat angles P-C4'-P energy: -59.110 tors. eta vs tors. theta energy: -135.089 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1689.532766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.532766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.532766 (E_RNA) where: Base-Base interactions energy: -947.116 where: short stacking energy: -403.161 Base-Backbone interact. energy: -0.368 local terms energy: -445.049161 where: bonds (distance) C4'-P energy: -80.956 bonds (distance) P-C4' energy: -77.437 flat angles C4'-P-C4' energy: -89.792 flat angles P-C4'-P energy: -61.375 tors. eta vs tors. theta energy: -135.489 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1633.260731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.260731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.460731 (E_RNA) where: Base-Base interactions energy: -924.848 where: short stacking energy: -377.256 Base-Backbone interact. energy: 1.333 local terms energy: -419.944921 where: bonds (distance) C4'-P energy: -72.202 bonds (distance) P-C4' energy: -69.151 flat angles C4'-P-C4' energy: -84.122 flat angles P-C4'-P energy: -70.306 tors. eta vs tors. theta energy: -124.165 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1571.388407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.388407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.988407 (E_RNA) where: Base-Base interactions energy: -882.731 where: short stacking energy: -353.685 Base-Backbone interact. energy: 0.393 local terms energy: -386.650563 where: bonds (distance) C4'-P energy: -57.980 bonds (distance) P-C4' energy: -86.470 flat angles C4'-P-C4' energy: -84.039 flat angles P-C4'-P energy: -48.970 tors. eta vs tors. theta energy: -109.192 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1401.312706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.312706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.712706 (E_RNA) where: Base-Base interactions energy: -769.853 where: short stacking energy: -326.430 Base-Backbone interact. energy: 2.204 local terms energy: -360.063398 where: bonds (distance) C4'-P energy: -72.393 bonds (distance) P-C4' energy: -54.634 flat angles C4'-P-C4' energy: -75.166 flat angles P-C4'-P energy: -49.459 tors. eta vs tors. theta energy: -108.411 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1287.813565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.813565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.013565 (E_RNA) where: Base-Base interactions energy: -705.850 where: short stacking energy: -260.109 Base-Backbone interact. energy: 3.201 local terms energy: -331.364351 where: bonds (distance) C4'-P energy: -82.003 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -84.872 flat angles P-C4'-P energy: -51.959 tors. eta vs tors. theta energy: -64.018 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1935.039492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.039492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.839492 (E_RNA) where: Base-Base interactions energy: -1099.186 where: short stacking energy: -473.925 Base-Backbone interact. energy: -1.239 local terms energy: -530.414395 where: bonds (distance) C4'-P energy: -96.436 bonds (distance) P-C4' energy: -82.435 flat angles C4'-P-C4' energy: -111.696 flat angles P-C4'-P energy: -75.971 tors. eta vs tors. theta energy: -163.876 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1904.181491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.181491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.581491 (E_RNA) where: Base-Base interactions energy: -1093.703 where: short stacking energy: -465.890 Base-Backbone interact. energy: -0.288 local terms energy: -500.590597 where: bonds (distance) C4'-P energy: -79.653 bonds (distance) P-C4' energy: -86.101 flat angles C4'-P-C4' energy: -103.255 flat angles P-C4'-P energy: -68.697 tors. eta vs tors. theta energy: -162.884 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1807.642774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.642774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.042774 (E_RNA) where: Base-Base interactions energy: -1034.774 where: short stacking energy: -435.520 Base-Backbone interact. energy: 3.952 local terms energy: -476.221089 where: bonds (distance) C4'-P energy: -78.387 bonds (distance) P-C4' energy: -80.147 flat angles C4'-P-C4' energy: -102.632 flat angles P-C4'-P energy: -62.469 tors. eta vs tors. theta energy: -152.586 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1772.858526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.858526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.258526 (E_RNA) where: Base-Base interactions energy: -1018.853 where: short stacking energy: -422.063 Base-Backbone interact. energy: -0.274 local terms energy: -471.131185 where: bonds (distance) C4'-P energy: -90.096 bonds (distance) P-C4' energy: -85.410 flat angles C4'-P-C4' energy: -99.104 flat angles P-C4'-P energy: -60.122 tors. eta vs tors. theta energy: -136.399 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1728.347967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.347967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.547967 (E_RNA) where: Base-Base interactions energy: -974.935 where: short stacking energy: -408.632 Base-Backbone interact. energy: -1.192 local terms energy: -462.421824 where: bonds (distance) C4'-P energy: -85.078 bonds (distance) P-C4' energy: -84.439 flat angles C4'-P-C4' energy: -89.603 flat angles P-C4'-P energy: -60.990 tors. eta vs tors. theta energy: -142.311 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1710.154415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.154415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.354415 (E_RNA) where: Base-Base interactions energy: -987.102 where: short stacking energy: -412.342 Base-Backbone interact. energy: -2.193 local terms energy: -440.059274 where: bonds (distance) C4'-P energy: -81.006 bonds (distance) P-C4' energy: -80.001 flat angles C4'-P-C4' energy: -86.766 flat angles P-C4'-P energy: -63.260 tors. eta vs tors. theta energy: -129.026 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1618.332620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.332620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.532620 (E_RNA) where: Base-Base interactions energy: -918.474 where: short stacking energy: -416.477 Base-Backbone interact. energy: 0.048 local terms energy: -410.106050 where: bonds (distance) C4'-P energy: -76.112 bonds (distance) P-C4' energy: -58.309 flat angles C4'-P-C4' energy: -79.093 flat angles P-C4'-P energy: -70.574 tors. eta vs tors. theta energy: -126.018 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1549.656468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.656468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.256468 (E_RNA) where: Base-Base interactions energy: -853.125 where: short stacking energy: -344.156 Base-Backbone interact. energy: -0.630 local terms energy: -393.501447 where: bonds (distance) C4'-P energy: -69.503 bonds (distance) P-C4' energy: -86.776 flat angles C4'-P-C4' energy: -70.167 flat angles P-C4'-P energy: -46.496 tors. eta vs tors. theta energy: -120.559 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1391.521102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.521102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.321102 (E_RNA) where: Base-Base interactions energy: -770.503 where: short stacking energy: -310.886 Base-Backbone interact. energy: -1.601 local terms energy: -360.217468 where: bonds (distance) C4'-P energy: -67.771 bonds (distance) P-C4' energy: -78.570 flat angles C4'-P-C4' energy: -72.323 flat angles P-C4'-P energy: -53.597 tors. eta vs tors. theta energy: -87.957 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1288.016276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.016276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.416276 (E_RNA) where: Base-Base interactions energy: -699.581 where: short stacking energy: -277.012 Base-Backbone interact. energy: 0.021 local terms energy: -341.856248 where: bonds (distance) C4'-P energy: -72.292 bonds (distance) P-C4' energy: -72.220 flat angles C4'-P-C4' energy: -62.824 flat angles P-C4'-P energy: -46.706 tors. eta vs tors. theta energy: -87.814 Dist. restrs. and SS energy: -246.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1927.049527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.049527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.649527 (E_RNA) where: Base-Base interactions energy: -1101.723 where: short stacking energy: -471.356 Base-Backbone interact. energy: -0.948 local terms energy: -521.978181 where: bonds (distance) C4'-P energy: -96.587 bonds (distance) P-C4' energy: -83.829 flat angles C4'-P-C4' energy: -108.423 flat angles P-C4'-P energy: -78.286 tors. eta vs tors. theta energy: -154.854 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1897.278669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.278669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.678669 (E_RNA) where: Base-Base interactions energy: -1103.728 where: short stacking energy: -474.473 Base-Backbone interact. energy: -0.878 local terms energy: -501.073257 where: bonds (distance) C4'-P energy: -83.517 bonds (distance) P-C4' energy: -92.788 flat angles C4'-P-C4' energy: -96.273 flat angles P-C4'-P energy: -60.606 tors. eta vs tors. theta energy: -167.890 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1834.057995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.057995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.857995 (E_RNA) where: Base-Base interactions energy: -1052.437 where: short stacking energy: -441.034 Base-Backbone interact. energy: 2.967 local terms energy: -480.387745 where: bonds (distance) C4'-P energy: -71.518 bonds (distance) P-C4' energy: -92.693 flat angles C4'-P-C4' energy: -103.348 flat angles P-C4'-P energy: -64.803 tors. eta vs tors. theta energy: -148.026 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1765.752469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.752469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.952469 (E_RNA) where: Base-Base interactions energy: -1007.126 where: short stacking energy: -434.706 Base-Backbone interact. energy: -0.633 local terms energy: -486.193258 where: bonds (distance) C4'-P energy: -95.592 bonds (distance) P-C4' energy: -86.401 flat angles C4'-P-C4' energy: -99.967 flat angles P-C4'-P energy: -65.659 tors. eta vs tors. theta energy: -138.574 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1706.188269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.188269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.388269 (E_RNA) where: Base-Base interactions energy: -976.017 where: short stacking energy: -405.974 Base-Backbone interact. energy: -1.238 local terms energy: -430.133177 where: bonds (distance) C4'-P energy: -77.402 bonds (distance) P-C4' energy: -62.920 flat angles C4'-P-C4' energy: -93.953 flat angles P-C4'-P energy: -66.368 tors. eta vs tors. theta energy: -129.490 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1693.033676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.033676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.833676 (E_RNA) where: Base-Base interactions energy: -966.357 where: short stacking energy: -418.439 Base-Backbone interact. energy: -3.616 local terms energy: -445.860153 where: bonds (distance) C4'-P energy: -79.482 bonds (distance) P-C4' energy: -76.577 flat angles C4'-P-C4' energy: -88.809 flat angles P-C4'-P energy: -68.530 tors. eta vs tors. theta energy: -132.462 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1548.462847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.462847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.262847 (E_RNA) where: Base-Base interactions energy: -854.010 where: short stacking energy: -365.324 Base-Backbone interact. energy: -0.786 local terms energy: -416.466491 where: bonds (distance) C4'-P energy: -69.339 bonds (distance) P-C4' energy: -76.191 flat angles C4'-P-C4' energy: -86.909 flat angles P-C4'-P energy: -62.002 tors. eta vs tors. theta energy: -122.026 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1510.782448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.782448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.782448 (E_RNA) where: Base-Base interactions energy: -861.082 where: short stacking energy: -331.691 Base-Backbone interact. energy: 1.447 local terms energy: -363.147604 where: bonds (distance) C4'-P energy: -62.887 bonds (distance) P-C4' energy: -80.004 flat angles C4'-P-C4' energy: -73.070 flat angles P-C4'-P energy: -40.017 tors. eta vs tors. theta energy: -107.170 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1378.355724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.355724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.755724 (E_RNA) where: Base-Base interactions energy: -755.989 where: short stacking energy: -297.238 Base-Backbone interact. energy: -3.009 local terms energy: -336.757598 where: bonds (distance) C4'-P energy: -70.653 bonds (distance) P-C4' energy: -67.665 flat angles C4'-P-C4' energy: -62.952 flat angles P-C4'-P energy: -52.730 tors. eta vs tors. theta energy: -82.757 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1331.075971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.075971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.475971 (E_RNA) where: Base-Base interactions energy: -748.362 where: short stacking energy: -303.155 Base-Backbone interact. energy: -1.510 local terms energy: -325.604459 where: bonds (distance) C4'-P energy: -77.155 bonds (distance) P-C4' energy: -53.767 flat angles C4'-P-C4' energy: -79.209 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -82.151 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1917.193576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.193576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.193576 (E_RNA) where: Base-Base interactions energy: -1099.752 where: short stacking energy: -470.061 Base-Backbone interact. energy: -0.319 local terms energy: -520.122460 where: bonds (distance) C4'-P energy: -94.536 bonds (distance) P-C4' energy: -87.162 flat angles C4'-P-C4' energy: -110.852 flat angles P-C4'-P energy: -65.766 tors. eta vs tors. theta energy: -161.806 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1907.946736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.946736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.946736 (E_RNA) where: Base-Base interactions energy: -1093.694 where: short stacking energy: -463.844 Base-Backbone interact. energy: -0.875 local terms energy: -516.378238 where: bonds (distance) C4'-P energy: -87.971 bonds (distance) P-C4' energy: -91.342 flat angles C4'-P-C4' energy: -108.231 flat angles P-C4'-P energy: -69.158 tors. eta vs tors. theta energy: -159.677 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1806.330024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.330024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.330024 (E_RNA) where: Base-Base interactions energy: -1028.601 where: short stacking energy: -424.588 Base-Backbone interact. energy: -0.598 local terms energy: -480.130843 where: bonds (distance) C4'-P energy: -81.742 bonds (distance) P-C4' energy: -94.380 flat angles C4'-P-C4' energy: -100.856 flat angles P-C4'-P energy: -63.915 tors. eta vs tors. theta energy: -139.238 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1752.676720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.676720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.876720 (E_RNA) where: Base-Base interactions energy: -1019.743 where: short stacking energy: -424.719 Base-Backbone interact. energy: 0.523 local terms energy: -452.656288 where: bonds (distance) C4'-P energy: -77.332 bonds (distance) P-C4' energy: -86.338 flat angles C4'-P-C4' energy: -94.089 flat angles P-C4'-P energy: -54.706 tors. eta vs tors. theta energy: -140.190 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1703.132293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.132293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.932293 (E_RNA) where: Base-Base interactions energy: -981.743 where: short stacking energy: -397.078 Base-Backbone interact. energy: -1.378 local terms energy: -433.811338 where: bonds (distance) C4'-P energy: -75.701 bonds (distance) P-C4' energy: -73.283 flat angles C4'-P-C4' energy: -90.761 flat angles P-C4'-P energy: -63.085 tors. eta vs tors. theta energy: -130.981 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1674.379301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.379301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.379301 (E_RNA) where: Base-Base interactions energy: -954.301 where: short stacking energy: -400.683 Base-Backbone interact. energy: 3.070 local terms energy: -435.148264 where: bonds (distance) C4'-P energy: -72.567 bonds (distance) P-C4' energy: -81.051 flat angles C4'-P-C4' energy: -82.517 flat angles P-C4'-P energy: -72.735 tors. eta vs tors. theta energy: -126.278 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1607.873473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.873473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.273473 (E_RNA) where: Base-Base interactions energy: -932.539 where: short stacking energy: -394.943 Base-Backbone interact. energy: -0.712 local terms energy: -410.022060 where: bonds (distance) C4'-P energy: -70.847 bonds (distance) P-C4' energy: -55.510 flat angles C4'-P-C4' energy: -89.499 flat angles P-C4'-P energy: -53.448 tors. eta vs tors. theta energy: -140.717 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1537.767169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.767169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.767169 (E_RNA) where: Base-Base interactions energy: -870.725 where: short stacking energy: -329.560 Base-Backbone interact. energy: -2.464 local terms energy: -376.578105 where: bonds (distance) C4'-P energy: -51.982 bonds (distance) P-C4' energy: -82.435 flat angles C4'-P-C4' energy: -79.807 flat angles P-C4'-P energy: -50.356 tors. eta vs tors. theta energy: -111.999 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1353.901687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.901687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.901687 (E_RNA) where: Base-Base interactions energy: -758.592 where: short stacking energy: -286.680 Base-Backbone interact. energy: 0.118 local terms energy: -334.428129 where: bonds (distance) C4'-P energy: -62.075 bonds (distance) P-C4' energy: -75.639 flat angles C4'-P-C4' energy: -72.346 flat angles P-C4'-P energy: -39.617 tors. eta vs tors. theta energy: -84.751 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1363.958838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.958838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.158838 (E_RNA) where: Base-Base interactions energy: -765.262 where: short stacking energy: -315.596 Base-Backbone interact. energy: 0.493 local terms energy: -345.390018 where: bonds (distance) C4'-P energy: -52.578 bonds (distance) P-C4' energy: -57.249 flat angles C4'-P-C4' energy: -84.401 flat angles P-C4'-P energy: -54.831 tors. eta vs tors. theta energy: -96.331 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1932.755457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.755457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.955457 (E_RNA) where: Base-Base interactions energy: -1096.841 where: short stacking energy: -478.140 Base-Backbone interact. energy: -0.597 local terms energy: -527.517848 where: bonds (distance) C4'-P energy: -97.571 bonds (distance) P-C4' energy: -96.234 flat angles C4'-P-C4' energy: -110.028 flat angles P-C4'-P energy: -66.948 tors. eta vs tors. theta energy: -156.737 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1912.640374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.640374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.240374 (E_RNA) where: Base-Base interactions energy: -1117.287 where: short stacking energy: -476.500 Base-Backbone interact. energy: 0.111 local terms energy: -493.064805 where: bonds (distance) C4'-P energy: -76.069 bonds (distance) P-C4' energy: -79.533 flat angles C4'-P-C4' energy: -109.695 flat angles P-C4'-P energy: -72.802 tors. eta vs tors. theta energy: -154.967 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1800.781552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.781552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.581552 (E_RNA) where: Base-Base interactions energy: -1016.552 where: short stacking energy: -423.054 Base-Backbone interact. energy: -1.016 local terms energy: -497.014158 where: bonds (distance) C4'-P energy: -93.724 bonds (distance) P-C4' energy: -89.500 flat angles C4'-P-C4' energy: -102.039 flat angles P-C4'-P energy: -70.338 tors. eta vs tors. theta energy: -141.413 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1777.209039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.209039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.609039 (E_RNA) where: Base-Base interactions energy: -1015.097 where: short stacking energy: -424.969 Base-Backbone interact. energy: -0.986 local terms energy: -469.525726 where: bonds (distance) C4'-P energy: -91.619 bonds (distance) P-C4' energy: -89.074 flat angles C4'-P-C4' energy: -88.712 flat angles P-C4'-P energy: -65.522 tors. eta vs tors. theta energy: -134.598 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1725.811685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.811685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.811685 (E_RNA) where: Base-Base interactions energy: -995.013 where: short stacking energy: -413.168 Base-Backbone interact. energy: 2.499 local terms energy: -445.298550 where: bonds (distance) C4'-P energy: -79.288 bonds (distance) P-C4' energy: -84.780 flat angles C4'-P-C4' energy: -89.490 flat angles P-C4'-P energy: -61.072 tors. eta vs tors. theta energy: -130.669 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1652.597121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.597121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.597121 (E_RNA) where: Base-Base interactions energy: -916.323 where: short stacking energy: -369.237 Base-Backbone interact. energy: -1.650 local terms energy: -446.624504 where: bonds (distance) C4'-P energy: -81.327 bonds (distance) P-C4' energy: -74.841 flat angles C4'-P-C4' energy: -93.772 flat angles P-C4'-P energy: -75.601 tors. eta vs tors. theta energy: -121.083 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1614.230072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.230072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.030072 (E_RNA) where: Base-Base interactions energy: -899.567 where: short stacking energy: -381.029 Base-Backbone interact. energy: -2.896 local terms energy: -425.566880 where: bonds (distance) C4'-P energy: -72.667 bonds (distance) P-C4' energy: -66.592 flat angles C4'-P-C4' energy: -93.602 flat angles P-C4'-P energy: -65.912 tors. eta vs tors. theta energy: -126.793 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1551.493667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.493667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.693667 (E_RNA) where: Base-Base interactions energy: -881.250 where: short stacking energy: -351.864 Base-Backbone interact. energy: -1.168 local terms energy: -424.275341 where: bonds (distance) C4'-P energy: -67.292 bonds (distance) P-C4' energy: -79.882 flat angles C4'-P-C4' energy: -90.922 flat angles P-C4'-P energy: -60.850 tors. eta vs tors. theta energy: -125.330 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1344.773853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.773853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.173853 (E_RNA) where: Base-Base interactions energy: -718.311 where: short stacking energy: -294.812 Base-Backbone interact. energy: 0.143 local terms energy: -371.005776 where: bonds (distance) C4'-P energy: -76.834 bonds (distance) P-C4' energy: -78.843 flat angles C4'-P-C4' energy: -73.577 flat angles P-C4'-P energy: -47.184 tors. eta vs tors. theta energy: -94.567 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1331.442521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.442521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.442521 (E_RNA) where: Base-Base interactions energy: -735.518 where: short stacking energy: -284.413 Base-Backbone interact. energy: 1.917 local terms energy: -336.841160 where: bonds (distance) C4'-P energy: -70.568 bonds (distance) P-C4' energy: -71.949 flat angles C4'-P-C4' energy: -72.679 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -83.711 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1929.827784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.827784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.027784 (E_RNA) where: Base-Base interactions energy: -1119.122 where: short stacking energy: -464.271 Base-Backbone interact. energy: 0.007 local terms energy: -511.912407 where: bonds (distance) C4'-P energy: -89.500 bonds (distance) P-C4' energy: -86.942 flat angles C4'-P-C4' energy: -106.109 flat angles P-C4'-P energy: -68.440 tors. eta vs tors. theta energy: -160.921 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1905.151684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.151684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.951684 (E_RNA) where: Base-Base interactions energy: -1111.118 where: short stacking energy: -479.542 Base-Backbone interact. energy: 0.416 local terms energy: -499.249433 where: bonds (distance) C4'-P energy: -76.523 bonds (distance) P-C4' energy: -89.039 flat angles C4'-P-C4' energy: -99.066 flat angles P-C4'-P energy: -70.771 tors. eta vs tors. theta energy: -163.851 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1798.451280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.451280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.251280 (E_RNA) where: Base-Base interactions energy: -1026.068 where: short stacking energy: -433.386 Base-Backbone interact. energy: -0.885 local terms energy: -476.298770 where: bonds (distance) C4'-P energy: -89.150 bonds (distance) P-C4' energy: -85.313 flat angles C4'-P-C4' energy: -94.003 flat angles P-C4'-P energy: -63.759 tors. eta vs tors. theta energy: -144.074 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1745.010298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.010298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.010298 (E_RNA) where: Base-Base interactions energy: -1018.028 where: short stacking energy: -407.084 Base-Backbone interact. energy: -0.863 local terms energy: -447.118739 where: bonds (distance) C4'-P energy: -85.434 bonds (distance) P-C4' energy: -84.578 flat angles C4'-P-C4' energy: -100.478 flat angles P-C4'-P energy: -48.351 tors. eta vs tors. theta energy: -128.277 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1741.311217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.311217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.111217 (E_RNA) where: Base-Base interactions energy: -1004.875 where: short stacking energy: -432.945 Base-Backbone interact. energy: -0.954 local terms energy: -440.282284 where: bonds (distance) C4'-P energy: -68.707 bonds (distance) P-C4' energy: -81.473 flat angles C4'-P-C4' energy: -84.433 flat angles P-C4'-P energy: -67.979 tors. eta vs tors. theta energy: -137.691 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1658.200326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.200326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.600326 (E_RNA) where: Base-Base interactions energy: -926.843 where: short stacking energy: -381.725 Base-Backbone interact. energy: -0.723 local terms energy: -430.033787 where: bonds (distance) C4'-P energy: -77.827 bonds (distance) P-C4' energy: -78.550 flat angles C4'-P-C4' energy: -83.852 flat angles P-C4'-P energy: -57.587 tors. eta vs tors. theta energy: -132.217 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1591.032676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.032676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.432676 (E_RNA) where: Base-Base interactions energy: -886.909 where: short stacking energy: -340.503 Base-Backbone interact. energy: -0.837 local terms energy: -411.686598 where: bonds (distance) C4'-P energy: -66.676 bonds (distance) P-C4' energy: -78.645 flat angles C4'-P-C4' energy: -90.217 flat angles P-C4'-P energy: -53.576 tors. eta vs tors. theta energy: -122.573 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1485.521029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.521029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.521029 (E_RNA) where: Base-Base interactions energy: -842.305 where: short stacking energy: -326.112 Base-Backbone interact. energy: -0.280 local terms energy: -381.936078 where: bonds (distance) C4'-P energy: -62.893 bonds (distance) P-C4' energy: -66.007 flat angles C4'-P-C4' energy: -94.100 flat angles P-C4'-P energy: -49.870 tors. eta vs tors. theta energy: -109.066 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1346.327593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.327593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.727593 (E_RNA) where: Base-Base interactions energy: -708.895 where: short stacking energy: -280.972 Base-Backbone interact. energy: -0.928 local terms energy: -371.904509 where: bonds (distance) C4'-P energy: -57.295 bonds (distance) P-C4' energy: -79.645 flat angles C4'-P-C4' energy: -92.776 flat angles P-C4'-P energy: -49.130 tors. eta vs tors. theta energy: -93.058 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1317.254767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.254767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.654767 (E_RNA) where: Base-Base interactions energy: -698.502 where: short stacking energy: -264.018 Base-Backbone interact. energy: -1.122 local terms energy: -353.031316 where: bonds (distance) C4'-P energy: -82.005 bonds (distance) P-C4' energy: -69.554 flat angles C4'-P-C4' energy: -60.652 flat angles P-C4'-P energy: -54.260 tors. eta vs tors. theta energy: -86.560 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1928.098598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.098598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.298598 (E_RNA) where: Base-Base interactions energy: -1110.136 where: short stacking energy: -492.994 Base-Backbone interact. energy: -1.264 local terms energy: -526.897846 where: bonds (distance) C4'-P energy: -92.559 bonds (distance) P-C4' energy: -97.587 flat angles C4'-P-C4' energy: -98.559 flat angles P-C4'-P energy: -73.959 tors. eta vs tors. theta energy: -164.233 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1894.440193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.440193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.040193 (E_RNA) where: Base-Base interactions energy: -1075.850 where: short stacking energy: -472.926 Base-Backbone interact. energy: -0.246 local terms energy: -506.944481 where: bonds (distance) C4'-P energy: -90.584 bonds (distance) P-C4' energy: -87.129 flat angles C4'-P-C4' energy: -102.975 flat angles P-C4'-P energy: -66.497 tors. eta vs tors. theta energy: -159.760 Dist. restrs. and SS energy: -311.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1793.600744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.600744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.400744 (E_RNA) where: Base-Base interactions energy: -1016.872 where: short stacking energy: -430.204 Base-Backbone interact. energy: -1.215 local terms energy: -471.314001 where: bonds (distance) C4'-P energy: -91.632 bonds (distance) P-C4' energy: -72.631 flat angles C4'-P-C4' energy: -98.994 flat angles P-C4'-P energy: -65.910 tors. eta vs tors. theta energy: -142.148 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1748.596891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.596891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.796891 (E_RNA) where: Base-Base interactions energy: -999.232 where: short stacking energy: -419.554 Base-Backbone interact. energy: -0.647 local terms energy: -458.918111 where: bonds (distance) C4'-P energy: -75.637 bonds (distance) P-C4' energy: -84.122 flat angles C4'-P-C4' energy: -90.955 flat angles P-C4'-P energy: -70.150 tors. eta vs tors. theta energy: -138.055 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1725.753248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.753248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.553248 (E_RNA) where: Base-Base interactions energy: -975.174 where: short stacking energy: -389.778 Base-Backbone interact. energy: -3.224 local terms energy: -452.155093 where: bonds (distance) C4'-P energy: -78.465 bonds (distance) P-C4' energy: -84.137 flat angles C4'-P-C4' energy: -89.676 flat angles P-C4'-P energy: -64.378 tors. eta vs tors. theta energy: -135.500 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1648.697861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.697861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.297861 (E_RNA) where: Base-Base interactions energy: -910.800 where: short stacking energy: -386.671 Base-Backbone interact. energy: -0.722 local terms energy: -443.775357 where: bonds (distance) C4'-P energy: -84.349 bonds (distance) P-C4' energy: -81.737 flat angles C4'-P-C4' energy: -83.591 flat angles P-C4'-P energy: -62.024 tors. eta vs tors. theta energy: -132.074 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1639.509256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.509256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.309256 (E_RNA) where: Base-Base interactions energy: -924.031 where: short stacking energy: -390.667 Base-Backbone interact. energy: -0.852 local terms energy: -410.426772 where: bonds (distance) C4'-P energy: -72.136 bonds (distance) P-C4' energy: -71.586 flat angles C4'-P-C4' energy: -81.968 flat angles P-C4'-P energy: -64.460 tors. eta vs tors. theta energy: -120.277 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1568.680924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.680924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.880924 (E_RNA) where: Base-Base interactions energy: -871.875 where: short stacking energy: -363.057 Base-Backbone interact. energy: -1.061 local terms energy: -414.944676 where: bonds (distance) C4'-P energy: -77.241 bonds (distance) P-C4' energy: -78.255 flat angles C4'-P-C4' energy: -82.631 flat angles P-C4'-P energy: -60.887 tors. eta vs tors. theta energy: -115.930 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1384.812132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.812132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.012132 (E_RNA) where: Base-Base interactions energy: -776.388 where: short stacking energy: -314.196 Base-Backbone interact. energy: -1.274 local terms energy: -344.349650 where: bonds (distance) C4'-P energy: -71.856 bonds (distance) P-C4' energy: -69.183 flat angles C4'-P-C4' energy: -74.683 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -94.563 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1327.805994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.805994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.405994 (E_RNA) where: Base-Base interactions energy: -732.544 where: short stacking energy: -278.026 Base-Backbone interact. energy: -0.926 local terms energy: -345.935731 where: bonds (distance) C4'-P energy: -73.336 bonds (distance) P-C4' energy: -59.627 flat angles C4'-P-C4' energy: -74.150 flat angles P-C4'-P energy: -51.501 tors. eta vs tors. theta energy: -87.321 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1927.837635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.837635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.637635 (E_RNA) where: Base-Base interactions energy: -1115.865 where: short stacking energy: -492.453 Base-Backbone interact. energy: 0.202 local terms energy: -525.974981 where: bonds (distance) C4'-P energy: -91.789 bonds (distance) P-C4' energy: -88.823 flat angles C4'-P-C4' energy: -110.545 flat angles P-C4'-P energy: -73.803 tors. eta vs tors. theta energy: -161.015 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1891.612326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.612326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.012326 (E_RNA) where: Base-Base interactions energy: -1083.460 where: short stacking energy: -462.603 Base-Backbone interact. energy: -0.438 local terms energy: -498.113873 where: bonds (distance) C4'-P energy: -85.069 bonds (distance) P-C4' energy: -83.138 flat angles C4'-P-C4' energy: -103.834 flat angles P-C4'-P energy: -69.856 tors. eta vs tors. theta energy: -156.217 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1798.966374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.966374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.966374 (E_RNA) where: Base-Base interactions energy: -1045.779 where: short stacking energy: -446.841 Base-Backbone interact. energy: -0.371 local terms energy: -464.816251 where: bonds (distance) C4'-P energy: -77.727 bonds (distance) P-C4' energy: -75.478 flat angles C4'-P-C4' energy: -102.283 flat angles P-C4'-P energy: -59.258 tors. eta vs tors. theta energy: -150.071 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1749.494822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.494822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.894822 (E_RNA) where: Base-Base interactions energy: -988.661 where: short stacking energy: -403.981 Base-Backbone interact. energy: -1.290 local terms energy: -467.943522 where: bonds (distance) C4'-P energy: -84.325 bonds (distance) P-C4' energy: -88.138 flat angles C4'-P-C4' energy: -109.835 flat angles P-C4'-P energy: -51.738 tors. eta vs tors. theta energy: -133.907 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1713.710615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.710615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.310615 (E_RNA) where: Base-Base interactions energy: -979.454 where: short stacking energy: -402.520 Base-Backbone interact. energy: 0.025 local terms energy: -458.881967 where: bonds (distance) C4'-P energy: -78.965 bonds (distance) P-C4' energy: -82.216 flat angles C4'-P-C4' energy: -95.514 flat angles P-C4'-P energy: -69.140 tors. eta vs tors. theta energy: -133.048 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1683.457620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.457620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.257620 (E_RNA) where: Base-Base interactions energy: -954.662 where: short stacking energy: -395.460 Base-Backbone interact. energy: -1.861 local terms energy: -440.735125 where: bonds (distance) C4'-P energy: -89.118 bonds (distance) P-C4' energy: -73.703 flat angles C4'-P-C4' energy: -84.303 flat angles P-C4'-P energy: -61.119 tors. eta vs tors. theta energy: -132.492 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1604.270320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.270320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.270320 (E_RNA) where: Base-Base interactions energy: -897.085 where: short stacking energy: -381.584 Base-Backbone interact. energy: -0.983 local terms energy: -409.202715 where: bonds (distance) C4'-P energy: -60.097 bonds (distance) P-C4' energy: -72.009 flat angles C4'-P-C4' energy: -89.816 flat angles P-C4'-P energy: -69.639 tors. eta vs tors. theta energy: -117.643 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1546.663819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.663819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.463819 (E_RNA) where: Base-Base interactions energy: -865.359 where: short stacking energy: -352.362 Base-Backbone interact. energy: 0.610 local terms energy: -404.714840 where: bonds (distance) C4'-P energy: -76.457 bonds (distance) P-C4' energy: -66.761 flat angles C4'-P-C4' energy: -89.862 flat angles P-C4'-P energy: -50.679 tors. eta vs tors. theta energy: -120.956 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1355.445329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.445329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.245329 (E_RNA) where: Base-Base interactions energy: -727.049 where: short stacking energy: -294.882 Base-Backbone interact. energy: -3.018 local terms energy: -366.178636 where: bonds (distance) C4'-P energy: -72.690 bonds (distance) P-C4' energy: -75.709 flat angles C4'-P-C4' energy: -89.609 flat angles P-C4'-P energy: -45.908 tors. eta vs tors. theta energy: -82.263 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1304.829818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.829818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.829818 (E_RNA) where: Base-Base interactions energy: -697.357 where: short stacking energy: -262.015 Base-Backbone interact. energy: -1.019 local terms energy: -363.452964 where: bonds (distance) C4'-P energy: -64.689 bonds (distance) P-C4' energy: -73.118 flat angles C4'-P-C4' energy: -80.485 flat angles P-C4'-P energy: -54.539 tors. eta vs tors. theta energy: -90.621 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1913.393073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.393073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.193073 (E_RNA) where: Base-Base interactions energy: -1086.762 where: short stacking energy: -465.623 Base-Backbone interact. energy: -1.032 local terms energy: -521.399173 where: bonds (distance) C4'-P energy: -96.367 bonds (distance) P-C4' energy: -103.734 flat angles C4'-P-C4' energy: -99.415 flat angles P-C4'-P energy: -68.006 tors. eta vs tors. theta energy: -153.878 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1899.233955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.233955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.833955 (E_RNA) where: Base-Base interactions energy: -1096.851 where: short stacking energy: -481.893 Base-Backbone interact. energy: 1.387 local terms energy: -492.370183 where: bonds (distance) C4'-P energy: -81.196 bonds (distance) P-C4' energy: -90.466 flat angles C4'-P-C4' energy: -93.401 flat angles P-C4'-P energy: -73.036 tors. eta vs tors. theta energy: -154.272 Dist. restrs. and SS energy: -311.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1832.971741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.971741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.371741 (E_RNA) where: Base-Base interactions energy: -1072.984 where: short stacking energy: -446.111 Base-Backbone interact. energy: -0.993 local terms energy: -476.394346 where: bonds (distance) C4'-P energy: -90.880 bonds (distance) P-C4' energy: -82.992 flat angles C4'-P-C4' energy: -95.972 flat angles P-C4'-P energy: -68.194 tors. eta vs tors. theta energy: -138.357 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1726.436679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.436679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.036679 (E_RNA) where: Base-Base interactions energy: -988.442 where: short stacking energy: -412.747 Base-Backbone interact. energy: -1.349 local terms energy: -452.245412 where: bonds (distance) C4'-P energy: -89.470 bonds (distance) P-C4' energy: -66.586 flat angles C4'-P-C4' energy: -106.884 flat angles P-C4'-P energy: -57.278 tors. eta vs tors. theta energy: -132.028 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1716.609213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.609213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.609213 (E_RNA) where: Base-Base interactions energy: -975.563 where: short stacking energy: -413.522 Base-Backbone interact. energy: 3.788 local terms energy: -456.834532 where: bonds (distance) C4'-P energy: -80.670 bonds (distance) P-C4' energy: -82.808 flat angles C4'-P-C4' energy: -92.580 flat angles P-C4'-P energy: -59.107 tors. eta vs tors. theta energy: -141.669 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1678.622857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.622857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.822857 (E_RNA) where: Base-Base interactions energy: -964.049 where: short stacking energy: -423.466 Base-Backbone interact. energy: -1.351 local terms energy: -432.422652 where: bonds (distance) C4'-P energy: -84.588 bonds (distance) P-C4' energy: -71.959 flat angles C4'-P-C4' energy: -83.538 flat angles P-C4'-P energy: -55.651 tors. eta vs tors. theta energy: -136.687 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1619.139486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.139486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.939486 (E_RNA) where: Base-Base interactions energy: -904.417 where: short stacking energy: -373.758 Base-Backbone interact. energy: -0.436 local terms energy: -419.086392 where: bonds (distance) C4'-P energy: -62.367 bonds (distance) P-C4' energy: -73.769 flat angles C4'-P-C4' energy: -93.769 flat angles P-C4'-P energy: -61.520 tors. eta vs tors. theta energy: -127.660 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1543.862181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.862181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.462181 (E_RNA) where: Base-Base interactions energy: -879.979 where: short stacking energy: -368.531 Base-Backbone interact. energy: -0.159 local terms energy: -379.323871 where: bonds (distance) C4'-P energy: -58.147 bonds (distance) P-C4' energy: -60.970 flat angles C4'-P-C4' energy: -87.909 flat angles P-C4'-P energy: -53.211 tors. eta vs tors. theta energy: -119.087 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1381.049940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.049940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.849940 (E_RNA) where: Base-Base interactions energy: -775.405 where: short stacking energy: -307.658 Base-Backbone interact. energy: -0.142 local terms energy: -346.303595 where: bonds (distance) C4'-P energy: -72.369 bonds (distance) P-C4' energy: -70.487 flat angles C4'-P-C4' energy: -79.510 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -90.138 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1264.529280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.529280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.929280 (E_RNA) where: Base-Base interactions energy: -713.932 where: short stacking energy: -296.358 Base-Backbone interact. energy: -3.200 local terms energy: -318.796806 where: bonds (distance) C4'-P energy: -66.086 bonds (distance) P-C4' energy: -58.771 flat angles C4'-P-C4' energy: -65.697 flat angles P-C4'-P energy: -50.017 tors. eta vs tors. theta energy: -78.226 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1921.666895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.666895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.266895 (E_RNA) where: Base-Base interactions energy: -1092.285 where: short stacking energy: -459.126 Base-Backbone interact. energy: -0.844 local terms energy: -526.138068 where: bonds (distance) C4'-P energy: -95.423 bonds (distance) P-C4' energy: -87.302 flat angles C4'-P-C4' energy: -102.744 flat angles P-C4'-P energy: -82.456 tors. eta vs tors. theta energy: -158.213 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1896.347202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.347202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.947202 (E_RNA) where: Base-Base interactions energy: -1093.419 where: short stacking energy: -484.082 Base-Backbone interact. energy: -1.000 local terms energy: -499.527996 where: bonds (distance) C4'-P energy: -85.885 bonds (distance) P-C4' energy: -97.588 flat angles C4'-P-C4' energy: -98.428 flat angles P-C4'-P energy: -59.756 tors. eta vs tors. theta energy: -157.871 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1815.892034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.892034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.292034 (E_RNA) where: Base-Base interactions energy: -1064.588 where: short stacking energy: -423.296 Base-Backbone interact. energy: 0.444 local terms energy: -478.148154 where: bonds (distance) C4'-P energy: -79.028 bonds (distance) P-C4' energy: -91.560 flat angles C4'-P-C4' energy: -96.131 flat angles P-C4'-P energy: -73.569 tors. eta vs tors. theta energy: -137.860 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1755.706225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.706225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.506225 (E_RNA) where: Base-Base interactions energy: -1002.756 where: short stacking energy: -413.359 Base-Backbone interact. energy: 0.486 local terms energy: -476.236037 where: bonds (distance) C4'-P energy: -92.684 bonds (distance) P-C4' energy: -82.084 flat angles C4'-P-C4' energy: -100.698 flat angles P-C4'-P energy: -67.449 tors. eta vs tors. theta energy: -133.322 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1711.306062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.306062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.906062 (E_RNA) where: Base-Base interactions energy: -997.520 where: short stacking energy: -417.759 Base-Backbone interact. energy: -0.552 local terms energy: -437.834198 where: bonds (distance) C4'-P energy: -68.483 bonds (distance) P-C4' energy: -81.769 flat angles C4'-P-C4' energy: -94.850 flat angles P-C4'-P energy: -64.441 tors. eta vs tors. theta energy: -128.291 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1670.158876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.158876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.958876 (E_RNA) where: Base-Base interactions energy: -964.049 where: short stacking energy: -407.436 Base-Backbone interact. energy: 0.819 local terms energy: -429.728441 where: bonds (distance) C4'-P energy: -70.332 bonds (distance) P-C4' energy: -70.516 flat angles C4'-P-C4' energy: -100.377 flat angles P-C4'-P energy: -61.542 tors. eta vs tors. theta energy: -126.962 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1572.805570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.805570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.005570 (E_RNA) where: Base-Base interactions energy: -890.372 where: short stacking energy: -377.968 Base-Backbone interact. energy: -0.628 local terms energy: -401.005140 where: bonds (distance) C4'-P energy: -67.216 bonds (distance) P-C4' energy: -87.462 flat angles C4'-P-C4' energy: -83.038 flat angles P-C4'-P energy: -47.802 tors. eta vs tors. theta energy: -115.487 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1481.313509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.313509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.713509 (E_RNA) where: Base-Base interactions energy: -825.330 where: short stacking energy: -350.453 Base-Backbone interact. energy: 0.534 local terms energy: -373.917603 where: bonds (distance) C4'-P energy: -67.170 bonds (distance) P-C4' energy: -68.488 flat angles C4'-P-C4' energy: -76.841 flat angles P-C4'-P energy: -51.763 tors. eta vs tors. theta energy: -109.656 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1415.149680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.149680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.149680 (E_RNA) where: Base-Base interactions energy: -786.647 where: short stacking energy: -291.542 Base-Backbone interact. energy: -0.569 local terms energy: -357.933769 where: bonds (distance) C4'-P energy: -65.772 bonds (distance) P-C4' energy: -75.565 flat angles C4'-P-C4' energy: -79.315 flat angles P-C4'-P energy: -45.531 tors. eta vs tors. theta energy: -91.750 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1320.225989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.225989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.025989 (E_RNA) where: Base-Base interactions energy: -733.473 where: short stacking energy: -301.784 Base-Backbone interact. energy: -1.660 local terms energy: -343.893469 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -74.115 flat angles C4'-P-C4' energy: -73.271 flat angles P-C4'-P energy: -55.703 tors. eta vs tors. theta energy: -92.973 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1919.347337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.347337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.147337 (E_RNA) where: Base-Base interactions energy: -1091.342 where: short stacking energy: -471.634 Base-Backbone interact. energy: -0.637 local terms energy: -523.168087 where: bonds (distance) C4'-P energy: -91.376 bonds (distance) P-C4' energy: -96.028 flat angles C4'-P-C4' energy: -102.084 flat angles P-C4'-P energy: -74.548 tors. eta vs tors. theta energy: -159.132 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1889.608922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.608922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.208922 (E_RNA) where: Base-Base interactions energy: -1072.868 where: short stacking energy: -456.054 Base-Backbone interact. energy: -0.782 local terms energy: -513.558437 where: bonds (distance) C4'-P energy: -87.418 bonds (distance) P-C4' energy: -96.263 flat angles C4'-P-C4' energy: -106.094 flat angles P-C4'-P energy: -63.439 tors. eta vs tors. theta energy: -160.345 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1803.105742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.105742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.305742 (E_RNA) where: Base-Base interactions energy: -1023.546 where: short stacking energy: -439.417 Base-Backbone interact. energy: 1.479 local terms energy: -482.238747 where: bonds (distance) C4'-P energy: -86.292 bonds (distance) P-C4' energy: -83.873 flat angles C4'-P-C4' energy: -91.375 flat angles P-C4'-P energy: -71.288 tors. eta vs tors. theta energy: -149.410 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1788.250286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.250286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.050286 (E_RNA) where: Base-Base interactions energy: -1036.691 where: short stacking energy: -419.094 Base-Backbone interact. energy: -2.179 local terms energy: -463.179972 where: bonds (distance) C4'-P energy: -83.913 bonds (distance) P-C4' energy: -78.295 flat angles C4'-P-C4' energy: -95.017 flat angles P-C4'-P energy: -64.293 tors. eta vs tors. theta energy: -141.661 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1750.627148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.627148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.427148 (E_RNA) where: Base-Base interactions energy: -1001.080 where: short stacking energy: -404.067 Base-Backbone interact. energy: 1.182 local terms energy: -455.528896 where: bonds (distance) C4'-P energy: -73.980 bonds (distance) P-C4' energy: -79.130 flat angles C4'-P-C4' energy: -104.921 flat angles P-C4'-P energy: -57.892 tors. eta vs tors. theta energy: -139.606 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1688.455165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.455165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.455165 (E_RNA) where: Base-Base interactions energy: -921.267 where: short stacking energy: -404.121 Base-Backbone interact. energy: -0.999 local terms energy: -469.189190 where: bonds (distance) C4'-P energy: -82.050 bonds (distance) P-C4' energy: -91.691 flat angles C4'-P-C4' energy: -96.460 flat angles P-C4'-P energy: -65.949 tors. eta vs tors. theta energy: -133.040 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1613.985702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.985702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.985702 (E_RNA) where: Base-Base interactions energy: -927.308 where: short stacking energy: -387.214 Base-Backbone interact. energy: 1.328 local terms energy: -418.005664 where: bonds (distance) C4'-P energy: -63.255 bonds (distance) P-C4' energy: -66.140 flat angles C4'-P-C4' energy: -93.246 flat angles P-C4'-P energy: -69.353 tors. eta vs tors. theta energy: -126.012 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1530.853062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.853062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.653062 (E_RNA) where: Base-Base interactions energy: -828.352 where: short stacking energy: -340.563 Base-Backbone interact. energy: -0.672 local terms energy: -406.629269 where: bonds (distance) C4'-P energy: -78.991 bonds (distance) P-C4' energy: -84.811 flat angles C4'-P-C4' energy: -94.115 flat angles P-C4'-P energy: -39.207 tors. eta vs tors. theta energy: -109.506 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1400.169627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.169627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.969627 (E_RNA) where: Base-Base interactions energy: -756.694 where: short stacking energy: -287.391 Base-Backbone interact. energy: -1.512 local terms energy: -364.763467 where: bonds (distance) C4'-P energy: -82.322 bonds (distance) P-C4' energy: -77.629 flat angles C4'-P-C4' energy: -75.396 flat angles P-C4'-P energy: -47.497 tors. eta vs tors. theta energy: -81.918 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1300.139424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.139424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.139424 (E_RNA) where: Base-Base interactions energy: -686.825 where: short stacking energy: -276.761 Base-Backbone interact. energy: -1.277 local terms energy: -360.037124 where: bonds (distance) C4'-P energy: -70.656 bonds (distance) P-C4' energy: -84.602 flat angles C4'-P-C4' energy: -82.927 flat angles P-C4'-P energy: -50.302 tors. eta vs tors. theta energy: -71.551 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1943.995693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.995693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.395693 (E_RNA) where: Base-Base interactions energy: -1119.743 where: short stacking energy: -470.626 Base-Backbone interact. energy: -0.050 local terms energy: -514.602479 where: bonds (distance) C4'-P energy: -90.219 bonds (distance) P-C4' energy: -99.100 flat angles C4'-P-C4' energy: -99.864 flat angles P-C4'-P energy: -70.090 tors. eta vs tors. theta energy: -155.329 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1893.558800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.558800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.958800 (E_RNA) where: Base-Base interactions energy: -1069.936 where: short stacking energy: -475.873 Base-Backbone interact. energy: -0.376 local terms energy: -513.646405 where: bonds (distance) C4'-P energy: -98.194 bonds (distance) P-C4' energy: -86.938 flat angles C4'-P-C4' energy: -99.415 flat angles P-C4'-P energy: -69.380 tors. eta vs tors. theta energy: -159.720 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1786.793876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.793876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.993876 (E_RNA) where: Base-Base interactions energy: -1006.815 where: short stacking energy: -437.181 Base-Backbone interact. energy: -1.410 local terms energy: -479.768798 where: bonds (distance) C4'-P energy: -75.566 bonds (distance) P-C4' energy: -84.442 flat angles C4'-P-C4' energy: -109.312 flat angles P-C4'-P energy: -61.721 tors. eta vs tors. theta energy: -148.728 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1760.667363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.667363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.467363 (E_RNA) where: Base-Base interactions energy: -1035.862 where: short stacking energy: -426.022 Base-Backbone interact. energy: -0.726 local terms energy: -428.879526 where: bonds (distance) C4'-P energy: -67.358 bonds (distance) P-C4' energy: -73.580 flat angles C4'-P-C4' energy: -94.685 flat angles P-C4'-P energy: -54.146 tors. eta vs tors. theta energy: -139.111 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1725.453789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.453789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.253789 (E_RNA) where: Base-Base interactions energy: -998.211 where: short stacking energy: -414.836 Base-Backbone interact. energy: 2.035 local terms energy: -434.077755 where: bonds (distance) C4'-P energy: -70.555 bonds (distance) P-C4' energy: -78.633 flat angles C4'-P-C4' energy: -91.679 flat angles P-C4'-P energy: -60.424 tors. eta vs tors. theta energy: -132.787 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1686.211849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.211849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.211849 (E_RNA) where: Base-Base interactions energy: -915.555 where: short stacking energy: -394.376 Base-Backbone interact. energy: 1.013 local terms energy: -474.669350 where: bonds (distance) C4'-P energy: -94.670 bonds (distance) P-C4' energy: -92.544 flat angles C4'-P-C4' energy: -83.305 flat angles P-C4'-P energy: -66.183 tors. eta vs tors. theta energy: -137.968 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1606.098048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.098048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.298048 (E_RNA) where: Base-Base interactions energy: -907.370 where: short stacking energy: -372.060 Base-Backbone interact. energy: -1.068 local terms energy: -416.859489 where: bonds (distance) C4'-P energy: -74.310 bonds (distance) P-C4' energy: -79.191 flat angles C4'-P-C4' energy: -85.459 flat angles P-C4'-P energy: -55.323 tors. eta vs tors. theta energy: -122.576 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1508.808767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.808767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.808767 (E_RNA) where: Base-Base interactions energy: -849.653 where: short stacking energy: -351.254 Base-Backbone interact. energy: -1.478 local terms energy: -369.677636 where: bonds (distance) C4'-P energy: -68.404 bonds (distance) P-C4' energy: -67.595 flat angles C4'-P-C4' energy: -81.748 flat angles P-C4'-P energy: -47.042 tors. eta vs tors. theta energy: -104.888 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1416.211749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.211749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.811749 (E_RNA) where: Base-Base interactions energy: -805.464 where: short stacking energy: -326.127 Base-Backbone interact. energy: 7.225 local terms energy: -351.573093 where: bonds (distance) C4'-P energy: -63.924 bonds (distance) P-C4' energy: -80.288 flat angles C4'-P-C4' energy: -78.906 flat angles P-C4'-P energy: -38.298 tors. eta vs tors. theta energy: -90.156 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1330.437835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.437835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.237835 (E_RNA) where: Base-Base interactions energy: -710.447 where: short stacking energy: -287.407 Base-Backbone interact. energy: 2.626 local terms energy: -363.417345 where: bonds (distance) C4'-P energy: -68.212 bonds (distance) P-C4' energy: -70.446 flat angles C4'-P-C4' energy: -81.796 flat angles P-C4'-P energy: -50.368 tors. eta vs tors. theta energy: -92.596 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1930.464788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.464788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.064788 (E_RNA) where: Base-Base interactions energy: -1109.022 where: short stacking energy: -465.767 Base-Backbone interact. energy: -0.777 local terms energy: -518.265942 where: bonds (distance) C4'-P energy: -95.330 bonds (distance) P-C4' energy: -92.308 flat angles C4'-P-C4' energy: -109.622 flat angles P-C4'-P energy: -67.420 tors. eta vs tors. theta energy: -153.586 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1913.518184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.518184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.718184 (E_RNA) where: Base-Base interactions energy: -1083.253 where: short stacking energy: -469.205 Base-Backbone interact. energy: 1.773 local terms energy: -533.238410 where: bonds (distance) C4'-P energy: -95.733 bonds (distance) P-C4' energy: -88.648 flat angles C4'-P-C4' energy: -108.047 flat angles P-C4'-P energy: -74.385 tors. eta vs tors. theta energy: -166.426 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1820.148008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.148008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.148008 (E_RNA) where: Base-Base interactions energy: -1069.434 where: short stacking energy: -450.924 Base-Backbone interact. energy: -1.232 local terms energy: -470.481627 where: bonds (distance) C4'-P energy: -87.498 bonds (distance) P-C4' energy: -84.398 flat angles C4'-P-C4' energy: -93.546 flat angles P-C4'-P energy: -61.632 tors. eta vs tors. theta energy: -143.408 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1759.086640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.086640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.486640 (E_RNA) where: Base-Base interactions energy: -995.124 where: short stacking energy: -415.602 Base-Backbone interact. energy: -1.535 local terms energy: -461.827193 where: bonds (distance) C4'-P energy: -74.033 bonds (distance) P-C4' energy: -82.204 flat angles C4'-P-C4' energy: -102.450 flat angles P-C4'-P energy: -69.980 tors. eta vs tors. theta energy: -133.160 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1751.075831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.075831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.675831 (E_RNA) where: Base-Base interactions energy: -998.893 where: short stacking energy: -415.113 Base-Backbone interact. energy: -0.964 local terms energy: -457.819040 where: bonds (distance) C4'-P energy: -70.144 bonds (distance) P-C4' energy: -77.314 flat angles C4'-P-C4' energy: -97.358 flat angles P-C4'-P energy: -66.596 tors. eta vs tors. theta energy: -146.407 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1668.440390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.440390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.440390 (E_RNA) where: Base-Base interactions energy: -958.767 where: short stacking energy: -406.969 Base-Backbone interact. energy: -1.821 local terms energy: -428.852981 where: bonds (distance) C4'-P energy: -70.163 bonds (distance) P-C4' energy: -59.189 flat angles C4'-P-C4' energy: -94.956 flat angles P-C4'-P energy: -62.168 tors. eta vs tors. theta energy: -142.378 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1593.494555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.494555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.494555 (E_RNA) where: Base-Base interactions energy: -922.852 where: short stacking energy: -375.107 Base-Backbone interact. energy: -0.348 local terms energy: -400.294958 where: bonds (distance) C4'-P energy: -76.427 bonds (distance) P-C4' energy: -69.366 flat angles C4'-P-C4' energy: -81.934 flat angles P-C4'-P energy: -51.899 tors. eta vs tors. theta energy: -120.669 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1539.150245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.150245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.350245 (E_RNA) where: Base-Base interactions energy: -861.522 where: short stacking energy: -358.403 Base-Backbone interact. energy: -0.125 local terms energy: -387.703467 where: bonds (distance) C4'-P energy: -65.973 bonds (distance) P-C4' energy: -75.270 flat angles C4'-P-C4' energy: -85.189 flat angles P-C4'-P energy: -41.324 tors. eta vs tors. theta energy: -119.947 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1401.661565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.661565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.061565 (E_RNA) where: Base-Base interactions energy: -762.209 where: short stacking energy: -291.743 Base-Backbone interact. energy: -1.938 local terms energy: -363.914519 where: bonds (distance) C4'-P energy: -53.978 bonds (distance) P-C4' energy: -75.579 flat angles C4'-P-C4' energy: -87.060 flat angles P-C4'-P energy: -50.454 tors. eta vs tors. theta energy: -96.844 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1322.390958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.390958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.590958 (E_RNA) where: Base-Base interactions energy: -722.601 where: short stacking energy: -270.635 Base-Backbone interact. energy: 0.668 local terms energy: -337.657220 where: bonds (distance) C4'-P energy: -68.617 bonds (distance) P-C4' energy: -64.114 flat angles C4'-P-C4' energy: -72.003 flat angles P-C4'-P energy: -42.567 tors. eta vs tors. theta energy: -90.356 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1933.384882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.384882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.584882 (E_RNA) where: Base-Base interactions energy: -1110.964 where: short stacking energy: -489.265 Base-Backbone interact. energy: 0.165 local terms energy: -514.785722 where: bonds (distance) C4'-P energy: -92.877 bonds (distance) P-C4' energy: -88.795 flat angles C4'-P-C4' energy: -103.832 flat angles P-C4'-P energy: -74.147 tors. eta vs tors. theta energy: -155.134 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1907.704313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.704313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.504313 (E_RNA) where: Base-Base interactions energy: -1107.430 where: short stacking energy: -459.889 Base-Backbone interact. energy: -1.087 local terms energy: -494.987282 where: bonds (distance) C4'-P energy: -86.386 bonds (distance) P-C4' energy: -91.584 flat angles C4'-P-C4' energy: -96.516 flat angles P-C4'-P energy: -67.513 tors. eta vs tors. theta energy: -152.988 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1832.582880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.582880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.582880 (E_RNA) where: Base-Base interactions energy: -1078.145 where: short stacking energy: -444.234 Base-Backbone interact. energy: 0.080 local terms energy: -466.518448 where: bonds (distance) C4'-P energy: -77.967 bonds (distance) P-C4' energy: -74.749 flat angles C4'-P-C4' energy: -98.721 flat angles P-C4'-P energy: -68.200 tors. eta vs tors. theta energy: -146.881 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1779.258644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.258644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.058644 (E_RNA) where: Base-Base interactions energy: -1021.796 where: short stacking energy: -440.117 Base-Backbone interact. energy: 1.354 local terms energy: -463.616893 where: bonds (distance) C4'-P energy: -78.954 bonds (distance) P-C4' energy: -96.423 flat angles C4'-P-C4' energy: -97.730 flat angles P-C4'-P energy: -55.759 tors. eta vs tors. theta energy: -134.751 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1745.139855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.139855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.539855 (E_RNA) where: Base-Base interactions energy: -1015.289 where: short stacking energy: -431.339 Base-Backbone interact. energy: 0.045 local terms energy: -447.295472 where: bonds (distance) C4'-P energy: -81.500 bonds (distance) P-C4' energy: -68.347 flat angles C4'-P-C4' energy: -94.933 flat angles P-C4'-P energy: -59.857 tors. eta vs tors. theta energy: -142.659 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1679.685152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.685152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.085152 (E_RNA) where: Base-Base interactions energy: -952.507 where: short stacking energy: -398.870 Base-Backbone interact. energy: -1.501 local terms energy: -434.077188 where: bonds (distance) C4'-P energy: -75.001 bonds (distance) P-C4' energy: -84.008 flat angles C4'-P-C4' energy: -94.496 flat angles P-C4'-P energy: -46.786 tors. eta vs tors. theta energy: -133.787 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1589.214615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.214615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.814615 (E_RNA) where: Base-Base interactions energy: -896.739 where: short stacking energy: -368.101 Base-Backbone interact. energy: 0.601 local terms energy: -399.677420 where: bonds (distance) C4'-P energy: -71.340 bonds (distance) P-C4' energy: -78.135 flat angles C4'-P-C4' energy: -75.966 flat angles P-C4'-P energy: -51.965 tors. eta vs tors. theta energy: -122.271 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1481.983757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.983757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.783757 (E_RNA) where: Base-Base interactions energy: -841.707 where: short stacking energy: -344.320 Base-Backbone interact. energy: 4.531 local terms energy: -367.607528 where: bonds (distance) C4'-P energy: -63.586 bonds (distance) P-C4' energy: -69.095 flat angles C4'-P-C4' energy: -85.138 flat angles P-C4'-P energy: -43.544 tors. eta vs tors. theta energy: -106.245 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1472.275656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.275656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.075656 (E_RNA) where: Base-Base interactions energy: -806.381 where: short stacking energy: -328.816 Base-Backbone interact. energy: 4.096 local terms energy: -383.790508 where: bonds (distance) C4'-P energy: -77.887 bonds (distance) P-C4' energy: -65.834 flat angles C4'-P-C4' energy: -85.836 flat angles P-C4'-P energy: -53.718 tors. eta vs tors. theta energy: -100.515 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1289.902786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.902786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.702786 (E_RNA) where: Base-Base interactions energy: -714.117 where: short stacking energy: -295.733 Base-Backbone interact. energy: 0.370 local terms energy: -334.956017 where: bonds (distance) C4'-P energy: -60.677 bonds (distance) P-C4' energy: -61.153 flat angles C4'-P-C4' energy: -78.462 flat angles P-C4'-P energy: -53.691 tors. eta vs tors. theta energy: -80.973 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1925.156772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.156772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.156772 (E_RNA) where: Base-Base interactions energy: -1123.504 where: short stacking energy: -485.846 Base-Backbone interact. energy: -1.782 local terms energy: -502.871136 where: bonds (distance) C4'-P energy: -79.106 bonds (distance) P-C4' energy: -82.792 flat angles C4'-P-C4' energy: -103.785 flat angles P-C4'-P energy: -78.448 tors. eta vs tors. theta energy: -158.741 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1901.263507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.263507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.263507 (E_RNA) where: Base-Base interactions energy: -1074.080 where: short stacking energy: -463.321 Base-Backbone interact. energy: -0.827 local terms energy: -511.356511 where: bonds (distance) C4'-P energy: -80.952 bonds (distance) P-C4' energy: -94.305 flat angles C4'-P-C4' energy: -109.831 flat angles P-C4'-P energy: -66.004 tors. eta vs tors. theta energy: -160.264 Dist. restrs. and SS energy: -315.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1815.453350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.453350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.853350 (E_RNA) where: Base-Base interactions energy: -1031.175 where: short stacking energy: -429.437 Base-Backbone interact. energy: 0.171 local terms energy: -492.849154 where: bonds (distance) C4'-P energy: -80.173 bonds (distance) P-C4' energy: -96.183 flat angles C4'-P-C4' energy: -104.879 flat angles P-C4'-P energy: -64.340 tors. eta vs tors. theta energy: -147.274 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1756.342841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.342841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.142841 (E_RNA) where: Base-Base interactions energy: -992.272 where: short stacking energy: -421.650 Base-Backbone interact. energy: -1.386 local terms energy: -476.483997 where: bonds (distance) C4'-P energy: -92.892 bonds (distance) P-C4' energy: -88.345 flat angles C4'-P-C4' energy: -92.338 flat angles P-C4'-P energy: -61.855 tors. eta vs tors. theta energy: -141.055 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1685.800642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.800642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.200642 (E_RNA) where: Base-Base interactions energy: -964.697 where: short stacking energy: -398.426 Base-Backbone interact. energy: -0.651 local terms energy: -428.852638 where: bonds (distance) C4'-P energy: -65.895 bonds (distance) P-C4' energy: -80.159 flat angles C4'-P-C4' energy: -93.494 flat angles P-C4'-P energy: -55.856 tors. eta vs tors. theta energy: -133.449 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1669.557997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.557997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.957997 (E_RNA) where: Base-Base interactions energy: -935.566 where: short stacking energy: -412.833 Base-Backbone interact. energy: -0.789 local terms energy: -423.603022 where: bonds (distance) C4'-P energy: -72.742 bonds (distance) P-C4' energy: -70.275 flat angles C4'-P-C4' energy: -96.378 flat angles P-C4'-P energy: -47.952 tors. eta vs tors. theta energy: -136.256 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1649.885364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.885364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.685364 (E_RNA) where: Base-Base interactions energy: -932.023 where: short stacking energy: -384.726 Base-Backbone interact. energy: -0.385 local terms energy: -449.277526 where: bonds (distance) C4'-P energy: -76.925 bonds (distance) P-C4' energy: -77.120 flat angles C4'-P-C4' energy: -95.323 flat angles P-C4'-P energy: -67.304 tors. eta vs tors. theta energy: -132.605 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1528.729365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.729365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.129365 (E_RNA) where: Base-Base interactions energy: -853.184 where: short stacking energy: -353.104 Base-Backbone interact. energy: -3.549 local terms energy: -380.396065 where: bonds (distance) C4'-P energy: -77.746 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -80.836 flat angles P-C4'-P energy: -54.381 tors. eta vs tors. theta energy: -117.468 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1477.617422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.617422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.217422 (E_RNA) where: Base-Base interactions energy: -825.727 where: short stacking energy: -347.247 Base-Backbone interact. energy: 0.406 local terms energy: -385.896072 where: bonds (distance) C4'-P energy: -62.294 bonds (distance) P-C4' energy: -77.496 flat angles C4'-P-C4' energy: -83.342 flat angles P-C4'-P energy: -57.151 tors. eta vs tors. theta energy: -105.613 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1300.895476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.895476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.095476 (E_RNA) where: Base-Base interactions energy: -737.685 where: short stacking energy: -297.119 Base-Backbone interact. energy: -1.350 local terms energy: -335.060652 where: bonds (distance) C4'-P energy: -76.865 bonds (distance) P-C4' energy: -71.955 flat angles C4'-P-C4' energy: -64.492 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -89.741 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1928.123399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.123399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.523399 (E_RNA) where: Base-Base interactions energy: -1122.148 where: short stacking energy: -497.765 Base-Backbone interact. energy: -1.060 local terms energy: -513.316177 where: bonds (distance) C4'-P energy: -83.664 bonds (distance) P-C4' energy: -90.904 flat angles C4'-P-C4' energy: -107.829 flat angles P-C4'-P energy: -71.386 tors. eta vs tors. theta energy: -159.534 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1889.189568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.189568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.989568 (E_RNA) where: Base-Base interactions energy: -1083.349 where: short stacking energy: -462.221 Base-Backbone interact. energy: -0.177 local terms energy: -501.463587 where: bonds (distance) C4'-P energy: -93.652 bonds (distance) P-C4' energy: -94.002 flat angles C4'-P-C4' energy: -99.345 flat angles P-C4'-P energy: -61.216 tors. eta vs tors. theta energy: -153.248 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1834.143405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.143405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.543405 (E_RNA) where: Base-Base interactions energy: -1055.946 where: short stacking energy: -456.013 Base-Backbone interact. energy: -1.363 local terms energy: -485.233594 where: bonds (distance) C4'-P energy: -90.938 bonds (distance) P-C4' energy: -90.222 flat angles C4'-P-C4' energy: -94.203 flat angles P-C4'-P energy: -58.193 tors. eta vs tors. theta energy: -151.677 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1781.129275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.129275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.529275 (E_RNA) where: Base-Base interactions energy: -1023.845 where: short stacking energy: -435.486 Base-Backbone interact. energy: 6.759 local terms energy: -481.443769 where: bonds (distance) C4'-P energy: -85.643 bonds (distance) P-C4' energy: -78.627 flat angles C4'-P-C4' energy: -102.586 flat angles P-C4'-P energy: -65.015 tors. eta vs tors. theta energy: -149.573 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1753.388965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.388965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.188965 (E_RNA) where: Base-Base interactions energy: -999.059 where: short stacking energy: -428.086 Base-Backbone interact. energy: 0.623 local terms energy: -459.753802 where: bonds (distance) C4'-P energy: -74.037 bonds (distance) P-C4' energy: -72.013 flat angles C4'-P-C4' energy: -96.139 flat angles P-C4'-P energy: -72.405 tors. eta vs tors. theta energy: -145.161 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1652.605528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.605528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.405528 (E_RNA) where: Base-Base interactions energy: -942.809 where: short stacking energy: -393.821 Base-Backbone interact. energy: -0.716 local terms energy: -422.880722 where: bonds (distance) C4'-P energy: -96.800 bonds (distance) P-C4' energy: -55.542 flat angles C4'-P-C4' energy: -91.002 flat angles P-C4'-P energy: -59.869 tors. eta vs tors. theta energy: -119.668 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1653.275395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.275395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.075395 (E_RNA) where: Base-Base interactions energy: -961.705 where: short stacking energy: -377.183 Base-Backbone interact. energy: -0.674 local terms energy: -413.695969 where: bonds (distance) C4'-P energy: -61.536 bonds (distance) P-C4' energy: -65.127 flat angles C4'-P-C4' energy: -82.081 flat angles P-C4'-P energy: -67.637 tors. eta vs tors. theta energy: -137.315 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1501.380198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.380198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.380198 (E_RNA) where: Base-Base interactions energy: -832.355 where: short stacking energy: -343.202 Base-Backbone interact. energy: 4.389 local terms energy: -394.414154 where: bonds (distance) C4'-P energy: -87.177 bonds (distance) P-C4' energy: -80.720 flat angles C4'-P-C4' energy: -75.630 flat angles P-C4'-P energy: -46.862 tors. eta vs tors. theta energy: -104.025 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1462.716994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.716994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.916994 (E_RNA) where: Base-Base interactions energy: -816.282 where: short stacking energy: -314.204 Base-Backbone interact. energy: 2.990 local terms energy: -377.624711 where: bonds (distance) C4'-P energy: -74.133 bonds (distance) P-C4' energy: -79.762 flat angles C4'-P-C4' energy: -86.798 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -110.285 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1269.151066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.151066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.751066 (E_RNA) where: Base-Base interactions energy: -705.694 where: short stacking energy: -276.959 Base-Backbone interact. energy: -1.347 local terms energy: -304.710519 where: bonds (distance) C4'-P energy: -62.889 bonds (distance) P-C4' energy: -75.750 flat angles C4'-P-C4' energy: -68.312 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -71.572 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1933.757993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.757993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.357993 (E_RNA) where: Base-Base interactions energy: -1123.923 where: short stacking energy: -472.281 Base-Backbone interact. energy: -2.503 local terms energy: -504.932615 where: bonds (distance) C4'-P energy: -76.979 bonds (distance) P-C4' energy: -89.459 flat angles C4'-P-C4' energy: -101.046 flat angles P-C4'-P energy: -78.488 tors. eta vs tors. theta energy: -158.962 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1876.784357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.784357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.584357 (E_RNA) where: Base-Base interactions energy: -1091.581 where: short stacking energy: -481.935 Base-Backbone interact. energy: -1.222 local terms energy: -488.781068 where: bonds (distance) C4'-P energy: -79.019 bonds (distance) P-C4' energy: -90.864 flat angles C4'-P-C4' energy: -96.267 flat angles P-C4'-P energy: -70.019 tors. eta vs tors. theta energy: -152.612 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1821.958391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.958391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.358391 (E_RNA) where: Base-Base interactions energy: -1053.568 where: short stacking energy: -457.795 Base-Backbone interact. energy: -2.712 local terms energy: -465.078250 where: bonds (distance) C4'-P energy: -80.939 bonds (distance) P-C4' energy: -77.415 flat angles C4'-P-C4' energy: -98.702 flat angles P-C4'-P energy: -58.969 tors. eta vs tors. theta energy: -149.054 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1770.410690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.410690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.210690 (E_RNA) where: Base-Base interactions energy: -1029.285 where: short stacking energy: -444.582 Base-Backbone interact. energy: -0.593 local terms energy: -454.331933 where: bonds (distance) C4'-P energy: -75.171 bonds (distance) P-C4' energy: -74.911 flat angles C4'-P-C4' energy: -98.697 flat angles P-C4'-P energy: -55.610 tors. eta vs tors. theta energy: -149.941 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1734.045652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.045652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.245652 (E_RNA) where: Base-Base interactions energy: -989.603 where: short stacking energy: -420.589 Base-Backbone interact. energy: -1.899 local terms energy: -452.743623 where: bonds (distance) C4'-P energy: -75.306 bonds (distance) P-C4' energy: -83.846 flat angles C4'-P-C4' energy: -100.016 flat angles P-C4'-P energy: -56.519 tors. eta vs tors. theta energy: -137.057 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1655.415302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.415302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.015302 (E_RNA) where: Base-Base interactions energy: -948.087 where: short stacking energy: -393.969 Base-Backbone interact. energy: -1.892 local terms energy: -430.036317 where: bonds (distance) C4'-P energy: -75.026 bonds (distance) P-C4' energy: -79.974 flat angles C4'-P-C4' energy: -100.031 flat angles P-C4'-P energy: -52.513 tors. eta vs tors. theta energy: -122.491 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1668.539936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.539936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.139936 (E_RNA) where: Base-Base interactions energy: -943.898 where: short stacking energy: -393.896 Base-Backbone interact. energy: -0.995 local terms energy: -439.246725 where: bonds (distance) C4'-P energy: -82.239 bonds (distance) P-C4' energy: -78.042 flat angles C4'-P-C4' energy: -88.056 flat angles P-C4'-P energy: -63.470 tors. eta vs tors. theta energy: -127.439 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1517.514417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.514417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.114417 (E_RNA) where: Base-Base interactions energy: -845.075 where: short stacking energy: -339.532 Base-Backbone interact. energy: 1.149 local terms energy: -380.188800 where: bonds (distance) C4'-P energy: -75.952 bonds (distance) P-C4' energy: -69.346 flat angles C4'-P-C4' energy: -74.797 flat angles P-C4'-P energy: -54.738 tors. eta vs tors. theta energy: -105.356 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1428.576358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.576358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.776358 (E_RNA) where: Base-Base interactions energy: -801.999 where: short stacking energy: -325.478 Base-Backbone interact. energy: 1.185 local terms energy: -364.961982 where: bonds (distance) C4'-P energy: -53.719 bonds (distance) P-C4' energy: -80.008 flat angles C4'-P-C4' energy: -81.644 flat angles P-C4'-P energy: -51.116 tors. eta vs tors. theta energy: -98.475 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1289.953518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.953518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.353518 (E_RNA) where: Base-Base interactions energy: -705.509 where: short stacking energy: -273.646 Base-Backbone interact. energy: -0.014 local terms energy: -319.829836 where: bonds (distance) C4'-P energy: -75.051 bonds (distance) P-C4' energy: -77.025 flat angles C4'-P-C4' energy: -56.788 flat angles P-C4'-P energy: -40.033 tors. eta vs tors. theta energy: -70.933 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1932.014132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.014132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.414132 (E_RNA) where: Base-Base interactions energy: -1138.931 where: short stacking energy: -492.878 Base-Backbone interact. energy: -0.844 local terms energy: -500.639450 where: bonds (distance) C4'-P energy: -80.239 bonds (distance) P-C4' energy: -85.700 flat angles C4'-P-C4' energy: -104.975 flat angles P-C4'-P energy: -65.622 tors. eta vs tors. theta energy: -164.104 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1877.511464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.511464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.311464 (E_RNA) where: Base-Base interactions energy: -1091.263 where: short stacking energy: -468.196 Base-Backbone interact. energy: -1.133 local terms energy: -489.914816 where: bonds (distance) C4'-P energy: -78.381 bonds (distance) P-C4' energy: -85.658 flat angles C4'-P-C4' energy: -96.883 flat angles P-C4'-P energy: -75.827 tors. eta vs tors. theta energy: -153.165 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1798.871600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.871600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.871600 (E_RNA) where: Base-Base interactions energy: -1014.645 where: short stacking energy: -429.837 Base-Backbone interact. energy: 2.103 local terms energy: -480.329819 where: bonds (distance) C4'-P energy: -82.494 bonds (distance) P-C4' energy: -84.870 flat angles C4'-P-C4' energy: -94.007 flat angles P-C4'-P energy: -69.643 tors. eta vs tors. theta energy: -149.316 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1780.336601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.336601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.136601 (E_RNA) where: Base-Base interactions energy: -1034.492 where: short stacking energy: -444.334 Base-Backbone interact. energy: 1.643 local terms energy: -461.287524 where: bonds (distance) C4'-P energy: -69.039 bonds (distance) P-C4' energy: -73.552 flat angles C4'-P-C4' energy: -101.904 flat angles P-C4'-P energy: -74.757 tors. eta vs tors. theta energy: -142.035 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1763.967988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.967988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.967988 (E_RNA) where: Base-Base interactions energy: -1012.831 where: short stacking energy: -431.976 Base-Backbone interact. energy: -1.561 local terms energy: -452.576855 where: bonds (distance) C4'-P energy: -66.814 bonds (distance) P-C4' energy: -71.512 flat angles C4'-P-C4' energy: -95.798 flat angles P-C4'-P energy: -67.384 tors. eta vs tors. theta energy: -151.068 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1680.094347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.094347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.894347 (E_RNA) where: Base-Base interactions energy: -949.618 where: short stacking energy: -365.342 Base-Backbone interact. energy: -1.238 local terms energy: -443.038084 where: bonds (distance) C4'-P energy: -78.433 bonds (distance) P-C4' energy: -81.055 flat angles C4'-P-C4' energy: -93.293 flat angles P-C4'-P energy: -58.521 tors. eta vs tors. theta energy: -131.737 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1635.235080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.235080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.835080 (E_RNA) where: Base-Base interactions energy: -934.376 where: short stacking energy: -383.695 Base-Backbone interact. energy: -1.003 local terms energy: -397.456041 where: bonds (distance) C4'-P energy: -76.149 bonds (distance) P-C4' energy: -62.839 flat angles C4'-P-C4' energy: -80.181 flat angles P-C4'-P energy: -54.974 tors. eta vs tors. theta energy: -123.312 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1565.745046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.745046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.945046 (E_RNA) where: Base-Base interactions energy: -894.042 where: short stacking energy: -366.679 Base-Backbone interact. energy: 0.440 local terms energy: -382.342218 where: bonds (distance) C4'-P energy: -70.862 bonds (distance) P-C4' energy: -62.944 flat angles C4'-P-C4' energy: -82.795 flat angles P-C4'-P energy: -47.700 tors. eta vs tors. theta energy: -118.041 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1457.784349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.784349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.984349 (E_RNA) where: Base-Base interactions energy: -814.162 where: short stacking energy: -324.615 Base-Backbone interact. energy: -0.547 local terms energy: -362.276183 where: bonds (distance) C4'-P energy: -64.163 bonds (distance) P-C4' energy: -65.243 flat angles C4'-P-C4' energy: -89.070 flat angles P-C4'-P energy: -49.529 tors. eta vs tors. theta energy: -94.271 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1253.918086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.918086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.118086 (E_RNA) where: Base-Base interactions energy: -682.980 where: short stacking energy: -267.894 Base-Backbone interact. energy: 1.061 local terms energy: -318.199020 where: bonds (distance) C4'-P energy: -59.647 bonds (distance) P-C4' energy: -67.292 flat angles C4'-P-C4' energy: -80.991 flat angles P-C4'-P energy: -51.082 tors. eta vs tors. theta energy: -59.188 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1922.041697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.041697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.241697 (E_RNA) where: Base-Base interactions energy: -1104.170 where: short stacking energy: -477.826 Base-Backbone interact. energy: 0.826 local terms energy: -519.897481 where: bonds (distance) C4'-P energy: -88.150 bonds (distance) P-C4' energy: -93.090 flat angles C4'-P-C4' energy: -102.915 flat angles P-C4'-P energy: -77.655 tors. eta vs tors. theta energy: -158.087 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1900.432214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.432214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.232214 (E_RNA) where: Base-Base interactions energy: -1112.917 where: short stacking energy: -488.418 Base-Backbone interact. energy: 0.299 local terms energy: -510.614486 where: bonds (distance) C4'-P energy: -74.483 bonds (distance) P-C4' energy: -100.383 flat angles C4'-P-C4' energy: -111.333 flat angles P-C4'-P energy: -67.383 tors. eta vs tors. theta energy: -157.033 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1841.298539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.298539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.898539 (E_RNA) where: Base-Base interactions energy: -1061.760 where: short stacking energy: -442.764 Base-Backbone interact. energy: 3.336 local terms energy: -489.474025 where: bonds (distance) C4'-P energy: -81.773 bonds (distance) P-C4' energy: -90.284 flat angles C4'-P-C4' energy: -96.109 flat angles P-C4'-P energy: -72.391 tors. eta vs tors. theta energy: -148.916 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1767.742882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.742882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.942882 (E_RNA) where: Base-Base interactions energy: -1038.652 where: short stacking energy: -423.433 Base-Backbone interact. energy: -2.324 local terms energy: -454.967041 where: bonds (distance) C4'-P energy: -85.532 bonds (distance) P-C4' energy: -80.835 flat angles C4'-P-C4' energy: -83.885 flat angles P-C4'-P energy: -60.142 tors. eta vs tors. theta energy: -144.573 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1765.151740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.151740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.751740 (E_RNA) where: Base-Base interactions energy: -1018.384 where: short stacking energy: -411.893 Base-Backbone interact. energy: -2.296 local terms energy: -451.071417 where: bonds (distance) C4'-P energy: -76.584 bonds (distance) P-C4' energy: -69.936 flat angles C4'-P-C4' energy: -93.041 flat angles P-C4'-P energy: -64.785 tors. eta vs tors. theta energy: -146.724 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1673.288179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.288179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.688179 (E_RNA) where: Base-Base interactions energy: -962.325 where: short stacking energy: -389.475 Base-Backbone interact. energy: 0.653 local terms energy: -420.016521 where: bonds (distance) C4'-P energy: -74.215 bonds (distance) P-C4' energy: -80.694 flat angles C4'-P-C4' energy: -89.406 flat angles P-C4'-P energy: -53.205 tors. eta vs tors. theta energy: -122.496 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1618.893365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.893365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.093365 (E_RNA) where: Base-Base interactions energy: -922.602 where: short stacking energy: -389.211 Base-Backbone interact. energy: -1.305 local terms energy: -405.186332 where: bonds (distance) C4'-P energy: -64.113 bonds (distance) P-C4' energy: -73.931 flat angles C4'-P-C4' energy: -87.713 flat angles P-C4'-P energy: -49.336 tors. eta vs tors. theta energy: -130.093 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1568.559618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.559618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.759618 (E_RNA) where: Base-Base interactions energy: -883.977 where: short stacking energy: -355.072 Base-Backbone interact. energy: 1.218 local terms energy: -404.999870 where: bonds (distance) C4'-P energy: -70.253 bonds (distance) P-C4' energy: -86.190 flat angles C4'-P-C4' energy: -80.786 flat angles P-C4'-P energy: -51.297 tors. eta vs tors. theta energy: -116.474 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1399.106315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.106315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.906315 (E_RNA) where: Base-Base interactions energy: -755.044 where: short stacking energy: -299.839 Base-Backbone interact. energy: -1.505 local terms energy: -374.357848 where: bonds (distance) C4'-P energy: -71.555 bonds (distance) P-C4' energy: -75.191 flat angles C4'-P-C4' energy: -83.090 flat angles P-C4'-P energy: -46.115 tors. eta vs tors. theta energy: -98.408 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1271.039090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.039090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.839090 (E_RNA) where: Base-Base interactions energy: -686.545 where: short stacking energy: -266.427 Base-Backbone interact. energy: -0.301 local terms energy: -315.993903 where: bonds (distance) C4'-P energy: -59.463 bonds (distance) P-C4' energy: -79.222 flat angles C4'-P-C4' energy: -70.210 flat angles P-C4'-P energy: -38.954 tors. eta vs tors. theta energy: -68.143 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1932.173649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.173649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.773649 (E_RNA) where: Base-Base interactions energy: -1125.865 where: short stacking energy: -470.442 Base-Backbone interact. energy: -0.852 local terms energy: -494.056348 where: bonds (distance) C4'-P energy: -91.648 bonds (distance) P-C4' energy: -64.154 flat angles C4'-P-C4' energy: -106.730 flat angles P-C4'-P energy: -72.380 tors. eta vs tors. theta energy: -159.143 Dist. restrs. and SS energy: -311.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1887.214844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.214844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.814844 (E_RNA) where: Base-Base interactions energy: -1102.681 where: short stacking energy: -473.953 Base-Backbone interact. energy: -0.999 local terms energy: -499.135362 where: bonds (distance) C4'-P energy: -94.358 bonds (distance) P-C4' energy: -92.347 flat angles C4'-P-C4' energy: -96.937 flat angles P-C4'-P energy: -58.004 tors. eta vs tors. theta energy: -157.490 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1829.861530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.861530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.461530 (E_RNA) where: Base-Base interactions energy: -1049.713 where: short stacking energy: -441.822 Base-Backbone interact. energy: 4.502 local terms energy: -491.250214 where: bonds (distance) C4'-P energy: -91.512 bonds (distance) P-C4' energy: -80.607 flat angles C4'-P-C4' energy: -101.234 flat angles P-C4'-P energy: -70.299 tors. eta vs tors. theta energy: -147.598 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1789.251369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.251369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.051369 (E_RNA) where: Base-Base interactions energy: -1004.381 where: short stacking energy: -434.593 Base-Backbone interact. energy: -1.185 local terms energy: -488.485728 where: bonds (distance) C4'-P energy: -90.588 bonds (distance) P-C4' energy: -82.419 flat angles C4'-P-C4' energy: -102.056 flat angles P-C4'-P energy: -59.452 tors. eta vs tors. theta energy: -153.971 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1731.001087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.001087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.801087 (E_RNA) where: Base-Base interactions energy: -999.524 where: short stacking energy: -422.964 Base-Backbone interact. energy: -0.984 local terms energy: -444.292320 where: bonds (distance) C4'-P energy: -64.416 bonds (distance) P-C4' energy: -80.691 flat angles C4'-P-C4' energy: -99.255 flat angles P-C4'-P energy: -61.250 tors. eta vs tors. theta energy: -138.679 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1635.502161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.502161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.902161 (E_RNA) where: Base-Base interactions energy: -926.536 where: short stacking energy: -373.239 Base-Backbone interact. energy: -0.661 local terms energy: -416.704510 where: bonds (distance) C4'-P energy: -72.291 bonds (distance) P-C4' energy: -81.221 flat angles C4'-P-C4' energy: -85.381 flat angles P-C4'-P energy: -55.312 tors. eta vs tors. theta energy: -122.500 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1634.179805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.179805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.779805 (E_RNA) where: Base-Base interactions energy: -910.768 where: short stacking energy: -367.982 Base-Backbone interact. energy: -0.042 local terms energy: -429.969821 where: bonds (distance) C4'-P energy: -63.409 bonds (distance) P-C4' energy: -87.761 flat angles C4'-P-C4' energy: -95.664 flat angles P-C4'-P energy: -59.505 tors. eta vs tors. theta energy: -123.631 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1510.367455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.367455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.767455 (E_RNA) where: Base-Base interactions energy: -870.678 where: short stacking energy: -356.406 Base-Backbone interact. energy: -0.502 local terms energy: -374.587034 where: bonds (distance) C4'-P energy: -83.136 bonds (distance) P-C4' energy: -61.910 flat angles C4'-P-C4' energy: -84.274 flat angles P-C4'-P energy: -43.055 tors. eta vs tors. theta energy: -102.212 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1436.439610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.439610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.039610 (E_RNA) where: Base-Base interactions energy: -783.955 where: short stacking energy: -287.167 Base-Backbone interact. energy: 0.386 local terms energy: -359.470356 where: bonds (distance) C4'-P energy: -79.958 bonds (distance) P-C4' energy: -82.504 flat angles C4'-P-C4' energy: -62.922 flat angles P-C4'-P energy: -43.733 tors. eta vs tors. theta energy: -90.353 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1272.043118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.043118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.843118 (E_RNA) where: Base-Base interactions energy: -704.944 where: short stacking energy: -274.138 Base-Backbone interact. energy: 2.627 local terms energy: -319.525973 where: bonds (distance) C4'-P energy: -66.926 bonds (distance) P-C4' energy: -66.844 flat angles C4'-P-C4' energy: -69.305 flat angles P-C4'-P energy: -46.699 tors. eta vs tors. theta energy: -69.751 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1935.669611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.669611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.869611 (E_RNA) where: Base-Base interactions energy: -1113.754 where: short stacking energy: -491.858 Base-Backbone interact. energy: 0.465 local terms energy: -514.581062 where: bonds (distance) C4'-P energy: -83.619 bonds (distance) P-C4' energy: -92.041 flat angles C4'-P-C4' energy: -95.791 flat angles P-C4'-P energy: -81.885 tors. eta vs tors. theta energy: -161.245 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1891.969797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.969797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.569797 (E_RNA) where: Base-Base interactions energy: -1090.113 where: short stacking energy: -461.751 Base-Backbone interact. energy: -0.230 local terms energy: -499.227521 where: bonds (distance) C4'-P energy: -81.893 bonds (distance) P-C4' energy: -81.955 flat angles C4'-P-C4' energy: -104.543 flat angles P-C4'-P energy: -71.838 tors. eta vs tors. theta energy: -158.999 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1811.571656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.571656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.771656 (E_RNA) where: Base-Base interactions energy: -1030.182 where: short stacking energy: -434.221 Base-Backbone interact. energy: -1.628 local terms energy: -489.961806 where: bonds (distance) C4'-P energy: -90.463 bonds (distance) P-C4' energy: -84.452 flat angles C4'-P-C4' energy: -104.860 flat angles P-C4'-P energy: -67.420 tors. eta vs tors. theta energy: -142.766 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1795.582769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.582769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.582769 (E_RNA) where: Base-Base interactions energy: -1025.063 where: short stacking energy: -440.024 Base-Backbone interact. energy: 1.602 local terms energy: -466.121259 where: bonds (distance) C4'-P energy: -72.226 bonds (distance) P-C4' energy: -79.293 flat angles C4'-P-C4' energy: -101.664 flat angles P-C4'-P energy: -68.184 tors. eta vs tors. theta energy: -144.754 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1724.297871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.297871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.297871 (E_RNA) where: Base-Base interactions energy: -1001.661 where: short stacking energy: -427.262 Base-Backbone interact. energy: -0.319 local terms energy: -443.317806 where: bonds (distance) C4'-P energy: -79.561 bonds (distance) P-C4' energy: -80.526 flat angles C4'-P-C4' energy: -90.550 flat angles P-C4'-P energy: -51.902 tors. eta vs tors. theta energy: -140.779 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1662.166551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.166551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.966551 (E_RNA) where: Base-Base interactions energy: -938.664 where: short stacking energy: -381.779 Base-Backbone interact. energy: 0.980 local terms energy: -438.281751 where: bonds (distance) C4'-P energy: -76.044 bonds (distance) P-C4' energy: -87.102 flat angles C4'-P-C4' energy: -86.169 flat angles P-C4'-P energy: -64.860 tors. eta vs tors. theta energy: -124.107 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1637.691416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.691416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.291416 (E_RNA) where: Base-Base interactions energy: -931.626 where: short stacking energy: -390.386 Base-Backbone interact. energy: -0.864 local terms energy: -411.801336 where: bonds (distance) C4'-P energy: -66.746 bonds (distance) P-C4' energy: -69.779 flat angles C4'-P-C4' energy: -85.210 flat angles P-C4'-P energy: -58.364 tors. eta vs tors. theta energy: -131.703 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1448.884342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.884342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.684342 (E_RNA) where: Base-Base interactions energy: -813.649 where: short stacking energy: -348.918 Base-Backbone interact. energy: 0.711 local terms energy: -376.745704 where: bonds (distance) C4'-P energy: -71.612 bonds (distance) P-C4' energy: -59.350 flat angles C4'-P-C4' energy: -78.508 flat angles P-C4'-P energy: -48.583 tors. eta vs tors. theta energy: -118.693 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1418.632435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.632435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.432435 (E_RNA) where: Base-Base interactions energy: -770.944 where: short stacking energy: -331.057 Base-Backbone interact. energy: -2.915 local terms energy: -367.572884 where: bonds (distance) C4'-P energy: -74.038 bonds (distance) P-C4' energy: -67.668 flat angles C4'-P-C4' energy: -80.856 flat angles P-C4'-P energy: -53.818 tors. eta vs tors. theta energy: -91.193 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1213.858164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.858164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.458164 (E_RNA) where: Base-Base interactions energy: -656.482 where: short stacking energy: -245.809 Base-Backbone interact. energy: -2.247 local terms energy: -324.728715 where: bonds (distance) C4'-P energy: -83.006 bonds (distance) P-C4' energy: -51.977 flat angles C4'-P-C4' energy: -80.856 flat angles P-C4'-P energy: -40.579 tors. eta vs tors. theta energy: -68.311 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1928.786802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.786802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.586802 (E_RNA) where: Base-Base interactions energy: -1125.229 where: short stacking energy: -488.115 Base-Backbone interact. energy: -1.330 local terms energy: -498.028289 where: bonds (distance) C4'-P energy: -84.113 bonds (distance) P-C4' energy: -86.989 flat angles C4'-P-C4' energy: -104.416 flat angles P-C4'-P energy: -68.111 tors. eta vs tors. theta energy: -154.399 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1897.239665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.239665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.839665 (E_RNA) where: Base-Base interactions energy: -1092.946 where: short stacking energy: -466.584 Base-Backbone interact. energy: -0.839 local terms energy: -501.054666 where: bonds (distance) C4'-P energy: -82.401 bonds (distance) P-C4' energy: -83.868 flat angles C4'-P-C4' energy: -104.015 flat angles P-C4'-P energy: -75.177 tors. eta vs tors. theta energy: -155.594 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1810.931134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.931134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.531135 (E_RNA) where: Base-Base interactions energy: -1052.813 where: short stacking energy: -435.936 Base-Backbone interact. energy: -0.668 local terms energy: -464.050325 where: bonds (distance) C4'-P energy: -89.627 bonds (distance) P-C4' energy: -83.209 flat angles C4'-P-C4' energy: -91.021 flat angles P-C4'-P energy: -58.415 tors. eta vs tors. theta energy: -141.778 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1804.714342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.714342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.514342 (E_RNA) where: Base-Base interactions energy: -1033.280 where: short stacking energy: -436.689 Base-Backbone interact. energy: 0.111 local terms energy: -476.344623 where: bonds (distance) C4'-P energy: -85.961 bonds (distance) P-C4' energy: -82.662 flat angles C4'-P-C4' energy: -104.289 flat angles P-C4'-P energy: -52.347 tors. eta vs tors. theta energy: -151.086 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1702.064169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.064169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.064169 (E_RNA) where: Base-Base interactions energy: -969.461 where: short stacking energy: -405.055 Base-Backbone interact. energy: 0.370 local terms energy: -444.972382 where: bonds (distance) C4'-P energy: -75.239 bonds (distance) P-C4' energy: -78.040 flat angles C4'-P-C4' energy: -89.198 flat angles P-C4'-P energy: -58.559 tors. eta vs tors. theta energy: -143.936 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1693.928758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.928758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.128758 (E_RNA) where: Base-Base interactions energy: -971.382 where: short stacking energy: -395.536 Base-Backbone interact. energy: -0.322 local terms energy: -432.425010 where: bonds (distance) C4'-P energy: -75.056 bonds (distance) P-C4' energy: -85.665 flat angles C4'-P-C4' energy: -90.121 flat angles P-C4'-P energy: -55.138 tors. eta vs tors. theta energy: -126.445 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1590.104168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.104168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.504168 (E_RNA) where: Base-Base interactions energy: -876.425 where: short stacking energy: -376.351 Base-Backbone interact. energy: -0.966 local terms energy: -421.112990 where: bonds (distance) C4'-P energy: -72.157 bonds (distance) P-C4' energy: -84.772 flat angles C4'-P-C4' energy: -86.700 flat angles P-C4'-P energy: -53.921 tors. eta vs tors. theta energy: -123.562 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1519.664997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.664997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.864997 (E_RNA) where: Base-Base interactions energy: -855.829 where: short stacking energy: -366.026 Base-Backbone interact. energy: 0.813 local terms energy: -410.848280 where: bonds (distance) C4'-P energy: -90.575 bonds (distance) P-C4' energy: -70.021 flat angles C4'-P-C4' energy: -87.105 flat angles P-C4'-P energy: -57.007 tors. eta vs tors. theta energy: -106.140 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1418.717479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.717479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.317479 (E_RNA) where: Base-Base interactions energy: -784.121 where: short stacking energy: -298.093 Base-Backbone interact. energy: 7.052 local terms energy: -357.248231 where: bonds (distance) C4'-P energy: -63.981 bonds (distance) P-C4' energy: -59.340 flat angles C4'-P-C4' energy: -85.244 flat angles P-C4'-P energy: -60.386 tors. eta vs tors. theta energy: -88.296 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1271.531799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.531799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.731799 (E_RNA) where: Base-Base interactions energy: -690.894 where: short stacking energy: -292.411 Base-Backbone interact. energy: -1.420 local terms energy: -334.417905 where: bonds (distance) C4'-P energy: -76.476 bonds (distance) P-C4' energy: -70.276 flat angles C4'-P-C4' energy: -70.980 flat angles P-C4'-P energy: -42.273 tors. eta vs tors. theta energy: -74.413 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1936.211667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.211667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.411667 (E_RNA) where: Base-Base interactions energy: -1133.705 where: short stacking energy: -480.378 Base-Backbone interact. energy: -1.223 local terms energy: -502.482799 where: bonds (distance) C4'-P energy: -79.891 bonds (distance) P-C4' energy: -86.817 flat angles C4'-P-C4' energy: -111.482 flat angles P-C4'-P energy: -66.797 tors. eta vs tors. theta energy: -157.496 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1908.177797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.177797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.977797 (E_RNA) where: Base-Base interactions energy: -1103.573 where: short stacking energy: -477.493 Base-Backbone interact. energy: -0.770 local terms energy: -499.634572 where: bonds (distance) C4'-P energy: -95.133 bonds (distance) P-C4' energy: -76.898 flat angles C4'-P-C4' energy: -94.255 flat angles P-C4'-P energy: -70.226 tors. eta vs tors. theta energy: -163.121 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1804.549039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.549039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.149039 (E_RNA) where: Base-Base interactions energy: -1071.969 where: short stacking energy: -448.900 Base-Backbone interact. energy: -0.920 local terms energy: -474.260363 where: bonds (distance) C4'-P energy: -84.393 bonds (distance) P-C4' energy: -83.318 flat angles C4'-P-C4' energy: -101.256 flat angles P-C4'-P energy: -55.684 tors. eta vs tors. theta energy: -149.610 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1799.738561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.738561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.938561 (E_RNA) where: Base-Base interactions energy: -1035.822 where: short stacking energy: -445.790 Base-Backbone interact. energy: -0.558 local terms energy: -473.558825 where: bonds (distance) C4'-P energy: -80.361 bonds (distance) P-C4' energy: -62.273 flat angles C4'-P-C4' energy: -102.523 flat angles P-C4'-P energy: -75.948 tors. eta vs tors. theta energy: -152.454 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1734.924643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.924643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.524643 (E_RNA) where: Base-Base interactions energy: -1008.461 where: short stacking energy: -422.549 Base-Backbone interact. energy: -2.120 local terms energy: -448.943319 where: bonds (distance) C4'-P energy: -76.595 bonds (distance) P-C4' energy: -78.149 flat angles C4'-P-C4' energy: -92.461 flat angles P-C4'-P energy: -60.883 tors. eta vs tors. theta energy: -140.856 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1724.447913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.447913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.047913 (E_RNA) where: Base-Base interactions energy: -986.931 where: short stacking energy: -396.576 Base-Backbone interact. energy: 2.957 local terms energy: -447.073829 where: bonds (distance) C4'-P energy: -77.066 bonds (distance) P-C4' energy: -87.832 flat angles C4'-P-C4' energy: -91.398 flat angles P-C4'-P energy: -61.393 tors. eta vs tors. theta energy: -129.384 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1596.097639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.097639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.697639 (E_RNA) where: Base-Base interactions energy: -891.987 where: short stacking energy: -374.793 Base-Backbone interact. energy: 1.054 local terms energy: -411.764079 where: bonds (distance) C4'-P energy: -64.394 bonds (distance) P-C4' energy: -75.456 flat angles C4'-P-C4' energy: -88.891 flat angles P-C4'-P energy: -63.834 tors. eta vs tors. theta energy: -119.189 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1496.808280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.808280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.208280 (E_RNA) where: Base-Base interactions energy: -830.754 where: short stacking energy: -328.672 Base-Backbone interact. energy: 2.001 local terms energy: -385.456156 where: bonds (distance) C4'-P energy: -62.863 bonds (distance) P-C4' energy: -81.837 flat angles C4'-P-C4' energy: -82.659 flat angles P-C4'-P energy: -51.349 tors. eta vs tors. theta energy: -106.748 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1467.893940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.893940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.293940 (E_RNA) where: Base-Base interactions energy: -817.430 where: short stacking energy: -338.784 Base-Backbone interact. energy: 1.154 local terms energy: -378.018103 where: bonds (distance) C4'-P energy: -70.649 bonds (distance) P-C4' energy: -65.878 flat angles C4'-P-C4' energy: -80.638 flat angles P-C4'-P energy: -52.634 tors. eta vs tors. theta energy: -108.220 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1279.913316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.913316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.713316 (E_RNA) where: Base-Base interactions energy: -740.970 where: short stacking energy: -283.267 Base-Backbone interact. energy: -0.051 local terms energy: -297.692585 where: bonds (distance) C4'-P energy: -67.344 bonds (distance) P-C4' energy: -64.579 flat angles C4'-P-C4' energy: -61.251 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -72.284 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1932.717151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.717151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.317151 (E_RNA) where: Base-Base interactions energy: -1123.178 where: short stacking energy: -491.632 Base-Backbone interact. energy: -0.314 local terms energy: -515.824634 where: bonds (distance) C4'-P energy: -82.967 bonds (distance) P-C4' energy: -86.211 flat angles C4'-P-C4' energy: -107.191 flat angles P-C4'-P energy: -79.189 tors. eta vs tors. theta energy: -160.267 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1892.623755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.623755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.823755 (E_RNA) where: Base-Base interactions energy: -1086.832 where: short stacking energy: -468.734 Base-Backbone interact. energy: 1.302 local terms energy: -508.293542 where: bonds (distance) C4'-P energy: -95.389 bonds (distance) P-C4' energy: -86.529 flat angles C4'-P-C4' energy: -106.195 flat angles P-C4'-P energy: -62.139 tors. eta vs tors. theta energy: -158.042 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1788.826591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.826591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.626591 (E_RNA) where: Base-Base interactions energy: -1012.158 where: short stacking energy: -428.824 Base-Backbone interact. energy: -1.156 local terms energy: -489.312208 where: bonds (distance) C4'-P energy: -94.389 bonds (distance) P-C4' energy: -82.085 flat angles C4'-P-C4' energy: -95.388 flat angles P-C4'-P energy: -67.784 tors. eta vs tors. theta energy: -149.666 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1755.404757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.404757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.204757 (E_RNA) where: Base-Base interactions energy: -998.594 where: short stacking energy: -411.252 Base-Backbone interact. energy: -1.288 local terms energy: -469.323100 where: bonds (distance) C4'-P energy: -81.730 bonds (distance) P-C4' energy: -94.937 flat angles C4'-P-C4' energy: -84.811 flat angles P-C4'-P energy: -65.619 tors. eta vs tors. theta energy: -142.226 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1759.476041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.476041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.876041 (E_RNA) where: Base-Base interactions energy: -985.890 where: short stacking energy: -414.816 Base-Backbone interact. energy: 4.206 local terms energy: -477.191572 where: bonds (distance) C4'-P energy: -70.591 bonds (distance) P-C4' energy: -83.933 flat angles C4'-P-C4' energy: -103.955 flat angles P-C4'-P energy: -65.842 tors. eta vs tors. theta energy: -152.870 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1709.288096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.288096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.888096 (E_RNA) where: Base-Base interactions energy: -980.950 where: short stacking energy: -416.146 Base-Backbone interact. energy: -0.360 local terms energy: -425.578273 where: bonds (distance) C4'-P energy: -70.406 bonds (distance) P-C4' energy: -80.190 flat angles C4'-P-C4' energy: -90.771 flat angles P-C4'-P energy: -47.212 tors. eta vs tors. theta energy: -137.000 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1577.346524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.346524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.146524 (E_RNA) where: Base-Base interactions energy: -898.995 where: short stacking energy: -370.290 Base-Backbone interact. energy: -0.598 local terms energy: -391.553391 where: bonds (distance) C4'-P energy: -72.007 bonds (distance) P-C4' energy: -63.566 flat angles C4'-P-C4' energy: -85.071 flat angles P-C4'-P energy: -44.724 tors. eta vs tors. theta energy: -126.186 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1556.123266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.123266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.923266 (E_RNA) where: Base-Base interactions energy: -878.964 where: short stacking energy: -351.465 Base-Backbone interact. energy: 5.045 local terms energy: -414.004298 where: bonds (distance) C4'-P energy: -76.398 bonds (distance) P-C4' energy: -76.724 flat angles C4'-P-C4' energy: -94.859 flat angles P-C4'-P energy: -47.688 tors. eta vs tors. theta energy: -118.335 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1418.312692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.312692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.712692 (E_RNA) where: Base-Base interactions energy: -762.423 where: short stacking energy: -306.779 Base-Backbone interact. energy: -1.578 local terms energy: -371.711218 where: bonds (distance) C4'-P energy: -80.931 bonds (distance) P-C4' energy: -57.281 flat angles C4'-P-C4' energy: -83.884 flat angles P-C4'-P energy: -40.538 tors. eta vs tors. theta energy: -109.077 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1284.005964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.005964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.405964 (E_RNA) where: Base-Base interactions energy: -710.499 where: short stacking energy: -258.806 Base-Backbone interact. energy: -0.736 local terms energy: -317.171691 where: bonds (distance) C4'-P energy: -56.280 bonds (distance) P-C4' energy: -71.135 flat angles C4'-P-C4' energy: -78.369 flat angles P-C4'-P energy: -40.807 tors. eta vs tors. theta energy: -70.580 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1926.492799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.492799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.292799 (E_RNA) where: Base-Base interactions energy: -1123.114 where: short stacking energy: -484.683 Base-Backbone interact. energy: -0.161 local terms energy: -508.018272 where: bonds (distance) C4'-P energy: -84.563 bonds (distance) P-C4' energy: -94.491 flat angles C4'-P-C4' energy: -104.051 flat angles P-C4'-P energy: -70.027 tors. eta vs tors. theta energy: -154.887 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1914.207055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.207055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.407055 (E_RNA) where: Base-Base interactions energy: -1110.104 where: short stacking energy: -481.965 Base-Backbone interact. energy: -0.382 local terms energy: -504.921369 where: bonds (distance) C4'-P energy: -78.800 bonds (distance) P-C4' energy: -91.150 flat angles C4'-P-C4' energy: -101.691 flat angles P-C4'-P energy: -76.963 tors. eta vs tors. theta energy: -156.317 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1814.563523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.563523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.363523 (E_RNA) where: Base-Base interactions energy: -1050.937 where: short stacking energy: -440.726 Base-Backbone interact. energy: -2.224 local terms energy: -484.202511 where: bonds (distance) C4'-P energy: -76.674 bonds (distance) P-C4' energy: -72.324 flat angles C4'-P-C4' energy: -106.684 flat angles P-C4'-P energy: -78.145 tors. eta vs tors. theta energy: -150.376 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1791.700758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.700758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.100758 (E_RNA) where: Base-Base interactions energy: -999.060 where: short stacking energy: -409.507 Base-Backbone interact. energy: -0.953 local terms energy: -482.087564 where: bonds (distance) C4'-P energy: -81.569 bonds (distance) P-C4' energy: -83.755 flat angles C4'-P-C4' energy: -103.076 flat angles P-C4'-P energy: -73.124 tors. eta vs tors. theta energy: -140.565 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1764.099978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.099978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.899978 (E_RNA) where: Base-Base interactions energy: -1000.341 where: short stacking energy: -422.410 Base-Backbone interact. energy: 2.421 local terms energy: -470.979657 where: bonds (distance) C4'-P energy: -81.228 bonds (distance) P-C4' energy: -87.104 flat angles C4'-P-C4' energy: -95.138 flat angles P-C4'-P energy: -63.393 tors. eta vs tors. theta energy: -144.116 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1701.464305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.464305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.864305 (E_RNA) where: Base-Base interactions energy: -984.928 where: short stacking energy: -412.586 Base-Backbone interact. energy: -0.695 local terms energy: -433.241104 where: bonds (distance) C4'-P energy: -68.683 bonds (distance) P-C4' energy: -72.906 flat angles C4'-P-C4' energy: -84.896 flat angles P-C4'-P energy: -66.249 tors. eta vs tors. theta energy: -140.506 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1565.003230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.003230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.203230 (E_RNA) where: Base-Base interactions energy: -857.832 where: short stacking energy: -360.145 Base-Backbone interact. energy: -1.612 local terms energy: -424.758419 where: bonds (distance) C4'-P energy: -68.839 bonds (distance) P-C4' energy: -83.758 flat angles C4'-P-C4' energy: -93.501 flat angles P-C4'-P energy: -63.037 tors. eta vs tors. theta energy: -115.623 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1524.935480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.935480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.535480 (E_RNA) where: Base-Base interactions energy: -881.595 where: short stacking energy: -356.243 Base-Backbone interact. energy: 2.029 local terms energy: -360.968622 where: bonds (distance) C4'-P energy: -60.167 bonds (distance) P-C4' energy: -77.304 flat angles C4'-P-C4' energy: -68.461 flat angles P-C4'-P energy: -41.227 tors. eta vs tors. theta energy: -113.810 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1437.932834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.932834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.132834 (E_RNA) where: Base-Base interactions energy: -809.688 where: short stacking energy: -328.491 Base-Backbone interact. energy: -0.960 local terms energy: -373.485388 where: bonds (distance) C4'-P energy: -77.954 bonds (distance) P-C4' energy: -70.960 flat angles C4'-P-C4' energy: -80.279 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -104.863 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1326.889404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.889404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.289404 (E_RNA) where: Base-Base interactions energy: -764.974 where: short stacking energy: -303.735 Base-Backbone interact. energy: 1.425 local terms energy: -307.740404 where: bonds (distance) C4'-P energy: -63.331 bonds (distance) P-C4' energy: -68.690 flat angles C4'-P-C4' energy: -67.422 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -72.676 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1937.917728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.917728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.717728 (E_RNA) where: Base-Base interactions energy: -1131.825 where: short stacking energy: -478.973 Base-Backbone interact. energy: -1.352 local terms energy: -500.541175 where: bonds (distance) C4'-P energy: -77.416 bonds (distance) P-C4' energy: -84.697 flat angles C4'-P-C4' energy: -110.676 flat angles P-C4'-P energy: -73.097 tors. eta vs tors. theta energy: -154.656 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1892.318987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.318987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.118987 (E_RNA) where: Base-Base interactions energy: -1108.998 where: short stacking energy: -482.141 Base-Backbone interact. energy: -1.142 local terms energy: -486.978609 where: bonds (distance) C4'-P energy: -82.924 bonds (distance) P-C4' energy: -77.856 flat angles C4'-P-C4' energy: -104.219 flat angles P-C4'-P energy: -65.962 tors. eta vs tors. theta energy: -156.018 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1806.179604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.179604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.579604 (E_RNA) where: Base-Base interactions energy: -1049.495 where: short stacking energy: -444.637 Base-Backbone interact. energy: -1.008 local terms energy: -482.076437 where: bonds (distance) C4'-P energy: -87.886 bonds (distance) P-C4' energy: -82.279 flat angles C4'-P-C4' energy: -99.073 flat angles P-C4'-P energy: -65.412 tors. eta vs tors. theta energy: -147.426 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1802.373932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.373932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.173932 (E_RNA) where: Base-Base interactions energy: -1045.911 where: short stacking energy: -463.618 Base-Backbone interact. energy: 0.160 local terms energy: -470.423690 where: bonds (distance) C4'-P energy: -80.647 bonds (distance) P-C4' energy: -65.889 flat angles C4'-P-C4' energy: -102.825 flat angles P-C4'-P energy: -69.261 tors. eta vs tors. theta energy: -151.802 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1724.969424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.969424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.569424 (E_RNA) where: Base-Base interactions energy: -978.715 where: short stacking energy: -412.071 Base-Backbone interact. energy: -0.177 local terms energy: -443.677616 where: bonds (distance) C4'-P energy: -82.295 bonds (distance) P-C4' energy: -71.201 flat angles C4'-P-C4' energy: -97.182 flat angles P-C4'-P energy: -58.395 tors. eta vs tors. theta energy: -134.603 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1647.462198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.462198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.462198 (E_RNA) where: Base-Base interactions energy: -947.096 where: short stacking energy: -393.502 Base-Backbone interact. energy: 0.830 local terms energy: -413.196054 where: bonds (distance) C4'-P energy: -63.187 bonds (distance) P-C4' energy: -76.373 flat angles C4'-P-C4' energy: -90.965 flat angles P-C4'-P energy: -56.059 tors. eta vs tors. theta energy: -126.613 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1562.832679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.832679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.432679 (E_RNA) where: Base-Base interactions energy: -873.997 where: short stacking energy: -355.933 Base-Backbone interact. energy: -0.140 local terms energy: -386.295065 where: bonds (distance) C4'-P energy: -76.323 bonds (distance) P-C4' energy: -63.644 flat angles C4'-P-C4' energy: -90.956 flat angles P-C4'-P energy: -49.581 tors. eta vs tors. theta energy: -105.791 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1524.902485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.902485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.702485 (E_RNA) where: Base-Base interactions energy: -876.971 where: short stacking energy: -350.540 Base-Backbone interact. energy: -0.372 local terms energy: -388.360068 where: bonds (distance) C4'-P energy: -64.947 bonds (distance) P-C4' energy: -65.212 flat angles C4'-P-C4' energy: -82.830 flat angles P-C4'-P energy: -58.930 tors. eta vs tors. theta energy: -116.441 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1418.724858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.724858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.124858 (E_RNA) where: Base-Base interactions energy: -785.316 where: short stacking energy: -313.756 Base-Backbone interact. energy: 2.982 local terms energy: -362.790943 where: bonds (distance) C4'-P energy: -58.304 bonds (distance) P-C4' energy: -85.100 flat angles C4'-P-C4' energy: -74.116 flat angles P-C4'-P energy: -54.122 tors. eta vs tors. theta energy: -91.149 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1306.535814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.535814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.735814 (E_RNA) where: Base-Base interactions energy: -726.082 where: short stacking energy: -283.770 Base-Backbone interact. energy: -1.911 local terms energy: -324.742777 where: bonds (distance) C4'-P energy: -64.949 bonds (distance) P-C4' energy: -58.437 flat angles C4'-P-C4' energy: -70.464 flat angles P-C4'-P energy: -48.934 tors. eta vs tors. theta energy: -81.959 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1932.695409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.695409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.895409 (E_RNA) where: Base-Base interactions energy: -1118.006 where: short stacking energy: -489.241 Base-Backbone interact. energy: -0.249 local terms energy: -533.640909 where: bonds (distance) C4'-P energy: -87.560 bonds (distance) P-C4' energy: -97.261 flat angles C4'-P-C4' energy: -105.110 flat angles P-C4'-P energy: -84.456 tors. eta vs tors. theta energy: -159.254 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1893.330088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.330088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.930088 (E_RNA) where: Base-Base interactions energy: -1093.334 where: short stacking energy: -471.038 Base-Backbone interact. energy: -0.760 local terms energy: -487.835365 where: bonds (distance) C4'-P energy: -75.975 bonds (distance) P-C4' energy: -88.454 flat angles C4'-P-C4' energy: -99.320 flat angles P-C4'-P energy: -70.770 tors. eta vs tors. theta energy: -153.317 Dist. restrs. and SS energy: -311.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1830.035955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.035955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.235955 (E_RNA) where: Base-Base interactions energy: -1070.962 where: short stacking energy: -432.883 Base-Backbone interact. energy: -1.843 local terms energy: -467.431341 where: bonds (distance) C4'-P energy: -76.010 bonds (distance) P-C4' energy: -86.638 flat angles C4'-P-C4' energy: -100.557 flat angles P-C4'-P energy: -61.250 tors. eta vs tors. theta energy: -142.976 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1800.982629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.982629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.182629 (E_RNA) where: Base-Base interactions energy: -1009.263 where: short stacking energy: -438.751 Base-Backbone interact. energy: -0.783 local terms energy: -492.136840 where: bonds (distance) C4'-P energy: -86.173 bonds (distance) P-C4' energy: -94.763 flat angles C4'-P-C4' energy: -85.406 flat angles P-C4'-P energy: -78.304 tors. eta vs tors. theta energy: -147.491 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1749.274700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.274700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.874700 (E_RNA) where: Base-Base interactions energy: -1007.209 where: short stacking energy: -425.553 Base-Backbone interact. energy: -2.045 local terms energy: -464.621022 where: bonds (distance) C4'-P energy: -68.274 bonds (distance) P-C4' energy: -81.805 flat angles C4'-P-C4' energy: -105.213 flat angles P-C4'-P energy: -62.669 tors. eta vs tors. theta energy: -146.660 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1657.476960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.476960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.876960 (E_RNA) where: Base-Base interactions energy: -943.226 where: short stacking energy: -405.304 Base-Backbone interact. energy: -2.612 local terms energy: -420.039316 where: bonds (distance) C4'-P energy: -75.582 bonds (distance) P-C4' energy: -70.200 flat angles C4'-P-C4' energy: -85.619 flat angles P-C4'-P energy: -62.488 tors. eta vs tors. theta energy: -126.150 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1593.050954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.050954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.850954 (E_RNA) where: Base-Base interactions energy: -896.412 where: short stacking energy: -371.812 Base-Backbone interact. energy: -0.631 local terms energy: -418.807694 where: bonds (distance) C4'-P energy: -77.492 bonds (distance) P-C4' energy: -79.575 flat angles C4'-P-C4' energy: -82.419 flat angles P-C4'-P energy: -58.541 tors. eta vs tors. theta energy: -120.781 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1551.886943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.886943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.086943 (E_RNA) where: Base-Base interactions energy: -857.767 where: short stacking energy: -373.410 Base-Backbone interact. energy: -1.540 local terms energy: -420.780437 where: bonds (distance) C4'-P energy: -82.012 bonds (distance) P-C4' energy: -73.719 flat angles C4'-P-C4' energy: -87.880 flat angles P-C4'-P energy: -51.249 tors. eta vs tors. theta energy: -125.920 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1397.174858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.174858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.374858 (E_RNA) where: Base-Base interactions energy: -781.557 where: short stacking energy: -329.552 Base-Backbone interact. energy: 1.124 local terms energy: -353.941625 where: bonds (distance) C4'-P energy: -53.462 bonds (distance) P-C4' energy: -73.860 flat angles C4'-P-C4' energy: -76.216 flat angles P-C4'-P energy: -52.985 tors. eta vs tors. theta energy: -97.419 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1277.538895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.538895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.738895 (E_RNA) where: Base-Base interactions energy: -688.987 where: short stacking energy: -263.837 Base-Backbone interact. energy: 1.322 local terms energy: -336.073800 where: bonds (distance) C4'-P energy: -66.739 bonds (distance) P-C4' energy: -70.843 flat angles C4'-P-C4' energy: -82.411 flat angles P-C4'-P energy: -44.375 tors. eta vs tors. theta energy: -71.706 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1922.233082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.233082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.633082 (E_RNA) where: Base-Base interactions energy: -1123.497 where: short stacking energy: -485.831 Base-Backbone interact. energy: 0.435 local terms energy: -498.570769 where: bonds (distance) C4'-P energy: -96.594 bonds (distance) P-C4' energy: -79.682 flat angles C4'-P-C4' energy: -99.292 flat angles P-C4'-P energy: -59.293 tors. eta vs tors. theta energy: -163.709 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1902.056889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.056889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.656889 (E_RNA) where: Base-Base interactions energy: -1087.477 where: short stacking energy: -468.164 Base-Backbone interact. energy: 1.090 local terms energy: -504.269647 where: bonds (distance) C4'-P energy: -95.571 bonds (distance) P-C4' energy: -86.526 flat angles C4'-P-C4' energy: -97.754 flat angles P-C4'-P energy: -65.538 tors. eta vs tors. theta energy: -158.882 Dist. restrs. and SS energy: -311.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1828.736143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.736143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.336143 (E_RNA) where: Base-Base interactions energy: -1063.003 where: short stacking energy: -445.371 Base-Backbone interact. energy: 0.243 local terms energy: -463.576319 where: bonds (distance) C4'-P energy: -79.220 bonds (distance) P-C4' energy: -82.766 flat angles C4'-P-C4' energy: -87.859 flat angles P-C4'-P energy: -64.942 tors. eta vs tors. theta energy: -148.790 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1780.508799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.508799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.108799 (E_RNA) where: Base-Base interactions energy: -1003.270 where: short stacking energy: -430.134 Base-Backbone interact. energy: -2.314 local terms energy: -472.525380 where: bonds (distance) C4'-P energy: -84.057 bonds (distance) P-C4' energy: -80.474 flat angles C4'-P-C4' energy: -92.127 flat angles P-C4'-P energy: -69.715 tors. eta vs tors. theta energy: -146.152 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1739.523134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.523134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.523134 (E_RNA) where: Base-Base interactions energy: -1007.052 where: short stacking energy: -419.295 Base-Backbone interact. energy: -1.138 local terms energy: -452.333056 where: bonds (distance) C4'-P energy: -75.712 bonds (distance) P-C4' energy: -79.765 flat angles C4'-P-C4' energy: -102.762 flat angles P-C4'-P energy: -58.654 tors. eta vs tors. theta energy: -135.440 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1691.536927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.536927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.736927 (E_RNA) where: Base-Base interactions energy: -956.000 where: short stacking energy: -404.025 Base-Backbone interact. energy: 2.689 local terms energy: -439.425249 where: bonds (distance) C4'-P energy: -70.927 bonds (distance) P-C4' energy: -73.924 flat angles C4'-P-C4' energy: -91.857 flat angles P-C4'-P energy: -64.911 tors. eta vs tors. theta energy: -137.806 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1614.310984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.310984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.510984 (E_RNA) where: Base-Base interactions energy: -915.411 where: short stacking energy: -386.405 Base-Backbone interact. energy: 1.220 local terms energy: -410.320176 where: bonds (distance) C4'-P energy: -71.221 bonds (distance) P-C4' energy: -64.071 flat angles C4'-P-C4' energy: -86.537 flat angles P-C4'-P energy: -65.139 tors. eta vs tors. theta energy: -123.352 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1544.984224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.984224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.984224 (E_RNA) where: Base-Base interactions energy: -880.520 where: short stacking energy: -385.921 Base-Backbone interact. energy: 0.753 local terms energy: -377.216786 where: bonds (distance) C4'-P energy: -63.871 bonds (distance) P-C4' energy: -68.574 flat angles C4'-P-C4' energy: -75.838 flat angles P-C4'-P energy: -51.000 tors. eta vs tors. theta energy: -117.935 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1437.667957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.667957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.867957 (E_RNA) where: Base-Base interactions energy: -804.994 where: short stacking energy: -330.384 Base-Backbone interact. energy: 1.017 local terms energy: -361.890580 where: bonds (distance) C4'-P energy: -54.740 bonds (distance) P-C4' energy: -81.084 flat angles C4'-P-C4' energy: -79.040 flat angles P-C4'-P energy: -42.963 tors. eta vs tors. theta energy: -104.064 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1234.926701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.926701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.526701 (E_RNA) where: Base-Base interactions energy: -649.295 where: short stacking energy: -266.640 Base-Backbone interact. energy: -1.358 local terms energy: -353.873620 where: bonds (distance) C4'-P energy: -77.044 bonds (distance) P-C4' energy: -63.973 flat angles C4'-P-C4' energy: -88.311 flat angles P-C4'-P energy: -48.240 tors. eta vs tors. theta energy: -76.305 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1931.692238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.692238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.092238 (E_RNA) where: Base-Base interactions energy: -1097.726 where: short stacking energy: -472.868 Base-Backbone interact. energy: -1.921 local terms energy: -531.444576 where: bonds (distance) C4'-P energy: -92.449 bonds (distance) P-C4' energy: -97.372 flat angles C4'-P-C4' energy: -113.594 flat angles P-C4'-P energy: -73.847 tors. eta vs tors. theta energy: -154.182 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1903.158264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.158264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.758264 (E_RNA) where: Base-Base interactions energy: -1091.058 where: short stacking energy: -458.813 Base-Backbone interact. energy: 0.665 local terms energy: -510.365611 where: bonds (distance) C4'-P energy: -100.850 bonds (distance) P-C4' energy: -75.685 flat angles C4'-P-C4' energy: -103.503 flat angles P-C4'-P energy: -66.678 tors. eta vs tors. theta energy: -163.650 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1803.395423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.395423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.795423 (E_RNA) where: Base-Base interactions energy: -1028.071 where: short stacking energy: -435.530 Base-Backbone interact. energy: 0.757 local terms energy: -493.481242 where: bonds (distance) C4'-P energy: -81.836 bonds (distance) P-C4' energy: -88.712 flat angles C4'-P-C4' energy: -102.800 flat angles P-C4'-P energy: -77.502 tors. eta vs tors. theta energy: -142.631 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1815.289012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.289012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.689012 (E_RNA) where: Base-Base interactions energy: -1062.982 where: short stacking energy: -453.853 Base-Backbone interact. energy: 11.014 local terms energy: -471.720448 where: bonds (distance) C4'-P energy: -77.531 bonds (distance) P-C4' energy: -81.901 flat angles C4'-P-C4' energy: -100.781 flat angles P-C4'-P energy: -62.804 tors. eta vs tors. theta energy: -148.703 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1741.745547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.745547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.345547 (E_RNA) where: Base-Base interactions energy: -998.525 where: short stacking energy: -416.178 Base-Backbone interact. energy: -0.667 local terms energy: -458.153761 where: bonds (distance) C4'-P energy: -81.781 bonds (distance) P-C4' energy: -89.438 flat angles C4'-P-C4' energy: -93.976 flat angles P-C4'-P energy: -52.281 tors. eta vs tors. theta energy: -140.677 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1685.024532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.024532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.224532 (E_RNA) where: Base-Base interactions energy: -954.184 where: short stacking energy: -398.675 Base-Backbone interact. energy: -0.279 local terms energy: -449.761906 where: bonds (distance) C4'-P energy: -84.696 bonds (distance) P-C4' energy: -87.299 flat angles C4'-P-C4' energy: -90.707 flat angles P-C4'-P energy: -56.517 tors. eta vs tors. theta energy: -130.543 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1616.338566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.338566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.938566 (E_RNA) where: Base-Base interactions energy: -886.134 where: short stacking energy: -364.707 Base-Backbone interact. energy: -2.374 local terms energy: -443.430972 where: bonds (distance) C4'-P energy: -89.383 bonds (distance) P-C4' energy: -75.172 flat angles C4'-P-C4' energy: -84.878 flat angles P-C4'-P energy: -62.282 tors. eta vs tors. theta energy: -131.716 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1544.487902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.487902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.887902 (E_RNA) where: Base-Base interactions energy: -872.961 where: short stacking energy: -346.611 Base-Backbone interact. energy: 0.983 local terms energy: -407.909413 where: bonds (distance) C4'-P energy: -63.615 bonds (distance) P-C4' energy: -72.811 flat angles C4'-P-C4' energy: -89.431 flat angles P-C4'-P energy: -64.571 tors. eta vs tors. theta energy: -117.482 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1409.982234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.982234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.582234 (E_RNA) where: Base-Base interactions energy: -795.299 where: short stacking energy: -303.239 Base-Backbone interact. energy: 2.789 local terms energy: -342.072248 where: bonds (distance) C4'-P energy: -57.026 bonds (distance) P-C4' energy: -74.281 flat angles C4'-P-C4' energy: -66.155 flat angles P-C4'-P energy: -45.737 tors. eta vs tors. theta energy: -98.873 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1232.491621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.491621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.091621 (E_RNA) where: Base-Base interactions energy: -657.207 where: short stacking energy: -257.795 Base-Backbone interact. energy: -0.046 local terms energy: -308.838562 where: bonds (distance) C4'-P energy: -64.800 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -85.066 flat angles P-C4'-P energy: -44.341 tors. eta vs tors. theta energy: -67.868 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1925.970982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.970982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.570982 (E_RNA) where: Base-Base interactions energy: -1111.760 where: short stacking energy: -477.778 Base-Backbone interact. energy: -2.150 local terms energy: -509.660780 where: bonds (distance) C4'-P energy: -78.464 bonds (distance) P-C4' energy: -89.265 flat angles C4'-P-C4' energy: -105.925 flat angles P-C4'-P energy: -71.801 tors. eta vs tors. theta energy: -164.205 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1885.052568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.052568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.852568 (E_RNA) where: Base-Base interactions energy: -1095.289 where: short stacking energy: -477.843 Base-Backbone interact. energy: -0.658 local terms energy: -502.905887 where: bonds (distance) C4'-P energy: -78.130 bonds (distance) P-C4' energy: -88.020 flat angles C4'-P-C4' energy: -103.083 flat angles P-C4'-P energy: -72.276 tors. eta vs tors. theta energy: -161.398 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1835.537430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.537430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.337430 (E_RNA) where: Base-Base interactions energy: -1027.954 where: short stacking energy: -438.208 Base-Backbone interact. energy: -0.739 local terms energy: -502.643763 where: bonds (distance) C4'-P energy: -80.133 bonds (distance) P-C4' energy: -101.887 flat angles C4'-P-C4' energy: -100.766 flat angles P-C4'-P energy: -70.134 tors. eta vs tors. theta energy: -149.724 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1767.878439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.878439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.078439 (E_RNA) where: Base-Base interactions energy: -1028.157 where: short stacking energy: -410.365 Base-Backbone interact. energy: -0.497 local terms energy: -449.424913 where: bonds (distance) C4'-P energy: -63.767 bonds (distance) P-C4' energy: -87.180 flat angles C4'-P-C4' energy: -102.265 flat angles P-C4'-P energy: -60.663 tors. eta vs tors. theta energy: -135.550 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1759.320487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.320487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.720487 (E_RNA) where: Base-Base interactions energy: -987.725 where: short stacking energy: -416.497 Base-Backbone interact. energy: -0.642 local terms energy: -479.352717 where: bonds (distance) C4'-P energy: -79.655 bonds (distance) P-C4' energy: -89.552 flat angles C4'-P-C4' energy: -90.517 flat angles P-C4'-P energy: -71.135 tors. eta vs tors. theta energy: -148.495 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1626.256774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.256774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.456774 (E_RNA) where: Base-Base interactions energy: -904.989 where: short stacking energy: -388.785 Base-Backbone interact. energy: 0.084 local terms energy: -413.552228 where: bonds (distance) C4'-P energy: -61.894 bonds (distance) P-C4' energy: -80.664 flat angles C4'-P-C4' energy: -96.642 flat angles P-C4'-P energy: -47.751 tors. eta vs tors. theta energy: -126.601 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1630.490657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.490657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.890657 (E_RNA) where: Base-Base interactions energy: -954.915 where: short stacking energy: -404.770 Base-Backbone interact. energy: -1.268 local terms energy: -382.707875 where: bonds (distance) C4'-P energy: -59.534 bonds (distance) P-C4' energy: -69.774 flat angles C4'-P-C4' energy: -79.267 flat angles P-C4'-P energy: -54.032 tors. eta vs tors. theta energy: -120.101 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1509.754152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.754152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.754152 (E_RNA) where: Base-Base interactions energy: -859.849 where: short stacking energy: -340.176 Base-Backbone interact. energy: 4.248 local terms energy: -366.152783 where: bonds (distance) C4'-P energy: -72.972 bonds (distance) P-C4' energy: -76.152 flat angles C4'-P-C4' energy: -69.239 flat angles P-C4'-P energy: -50.398 tors. eta vs tors. theta energy: -97.390 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1425.224050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.224050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.224050 (E_RNA) where: Base-Base interactions energy: -771.379 where: short stacking energy: -315.955 Base-Backbone interact. energy: 0.130 local terms energy: -365.974987 where: bonds (distance) C4'-P energy: -65.569 bonds (distance) P-C4' energy: -56.296 flat angles C4'-P-C4' energy: -81.436 flat angles P-C4'-P energy: -53.532 tors. eta vs tors. theta energy: -109.142 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1264.427951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.427951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.027951 (E_RNA) where: Base-Base interactions energy: -694.886 where: short stacking energy: -274.067 Base-Backbone interact. energy: -0.575 local terms energy: -329.567588 where: bonds (distance) C4'-P energy: -80.501 bonds (distance) P-C4' energy: -73.437 flat angles C4'-P-C4' energy: -57.371 flat angles P-C4'-P energy: -48.852 tors. eta vs tors. theta energy: -69.406 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1910.839501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.839501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.239501 (E_RNA) where: Base-Base interactions energy: -1095.703 where: short stacking energy: -479.210 Base-Backbone interact. energy: -0.349 local terms energy: -505.187053 where: bonds (distance) C4'-P energy: -87.270 bonds (distance) P-C4' energy: -86.122 flat angles C4'-P-C4' energy: -101.123 flat angles P-C4'-P energy: -70.931 tors. eta vs tors. theta energy: -159.741 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1874.739466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.739466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.739466 (E_RNA) where: Base-Base interactions energy: -1100.072 where: short stacking energy: -469.125 Base-Backbone interact. energy: 0.222 local terms energy: -486.889840 where: bonds (distance) C4'-P energy: -88.351 bonds (distance) P-C4' energy: -82.331 flat angles C4'-P-C4' energy: -86.271 flat angles P-C4'-P energy: -73.917 tors. eta vs tors. theta energy: -156.021 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1826.682590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.682590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.282590 (E_RNA) where: Base-Base interactions energy: -1038.681 where: short stacking energy: -441.068 Base-Backbone interact. energy: -1.265 local terms energy: -484.336625 where: bonds (distance) C4'-P energy: -91.635 bonds (distance) P-C4' energy: -80.472 flat angles C4'-P-C4' energy: -102.588 flat angles P-C4'-P energy: -59.696 tors. eta vs tors. theta energy: -149.946 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1812.687091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.687091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.087091 (E_RNA) where: Base-Base interactions energy: -1042.277 where: short stacking energy: -428.687 Base-Backbone interact. energy: 1.550 local terms energy: -462.360557 where: bonds (distance) C4'-P energy: -76.351 bonds (distance) P-C4' energy: -76.368 flat angles C4'-P-C4' energy: -96.580 flat angles P-C4'-P energy: -70.410 tors. eta vs tors. theta energy: -142.652 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1735.558147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.558147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.758147 (E_RNA) where: Base-Base interactions energy: -991.674 where: short stacking energy: -412.319 Base-Backbone interact. energy: -0.340 local terms energy: -453.744447 where: bonds (distance) C4'-P energy: -75.727 bonds (distance) P-C4' energy: -87.414 flat angles C4'-P-C4' energy: -92.556 flat angles P-C4'-P energy: -55.773 tors. eta vs tors. theta energy: -142.275 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1640.009336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.009336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.809336 (E_RNA) where: Base-Base interactions energy: -932.332 where: short stacking energy: -387.380 Base-Backbone interact. energy: -1.025 local terms energy: -429.452604 where: bonds (distance) C4'-P energy: -67.977 bonds (distance) P-C4' energy: -78.355 flat angles C4'-P-C4' energy: -95.405 flat angles P-C4'-P energy: -49.357 tors. eta vs tors. theta energy: -138.358 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1663.140268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.140268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.940268 (E_RNA) where: Base-Base interactions energy: -945.755 where: short stacking energy: -382.547 Base-Backbone interact. energy: -1.852 local terms energy: -429.333899 where: bonds (distance) C4'-P energy: -74.524 bonds (distance) P-C4' energy: -84.543 flat angles C4'-P-C4' energy: -89.599 flat angles P-C4'-P energy: -48.629 tors. eta vs tors. theta energy: -132.039 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1491.777102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.777102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.377102 (E_RNA) where: Base-Base interactions energy: -828.219 where: short stacking energy: -347.138 Base-Backbone interact. energy: -1.716 local terms energy: -395.442854 where: bonds (distance) C4'-P energy: -84.285 bonds (distance) P-C4' energy: -74.647 flat angles C4'-P-C4' energy: -70.226 flat angles P-C4'-P energy: -51.702 tors. eta vs tors. theta energy: -114.583 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1451.174755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.174755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.374755 (E_RNA) where: Base-Base interactions energy: -810.279 where: short stacking energy: -312.454 Base-Backbone interact. energy: -0.464 local terms energy: -368.631272 where: bonds (distance) C4'-P energy: -73.473 bonds (distance) P-C4' energy: -66.356 flat angles C4'-P-C4' energy: -84.442 flat angles P-C4'-P energy: -49.606 tors. eta vs tors. theta energy: -94.755 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1247.470604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.470604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.270604 (E_RNA) where: Base-Base interactions energy: -677.865 where: short stacking energy: -274.798 Base-Backbone interact. energy: -0.813 local terms energy: -327.592330 where: bonds (distance) C4'-P energy: -57.025 bonds (distance) P-C4' energy: -65.680 flat angles C4'-P-C4' energy: -92.256 flat angles P-C4'-P energy: -46.849 tors. eta vs tors. theta energy: -65.783 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1925.387917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.387917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.987917 (E_RNA) where: Base-Base interactions energy: -1116.849 where: short stacking energy: -465.617 Base-Backbone interact. energy: 2.341 local terms energy: -499.480066 where: bonds (distance) C4'-P energy: -95.962 bonds (distance) P-C4' energy: -79.598 flat angles C4'-P-C4' energy: -102.034 flat angles P-C4'-P energy: -68.861 tors. eta vs tors. theta energy: -153.026 Dist. restrs. and SS energy: -311.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1881.187968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.187968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.387968 (E_RNA) where: Base-Base interactions energy: -1089.392 where: short stacking energy: -457.738 Base-Backbone interact. energy: -0.056 local terms energy: -492.939777 where: bonds (distance) C4'-P energy: -73.596 bonds (distance) P-C4' energy: -88.655 flat angles C4'-P-C4' energy: -106.535 flat angles P-C4'-P energy: -73.615 tors. eta vs tors. theta energy: -150.539 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1822.126517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.126517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.926517 (E_RNA) where: Base-Base interactions energy: -1027.982 where: short stacking energy: -427.745 Base-Backbone interact. energy: -1.546 local terms energy: -488.398193 where: bonds (distance) C4'-P energy: -82.240 bonds (distance) P-C4' energy: -88.421 flat angles C4'-P-C4' energy: -100.031 flat angles P-C4'-P energy: -70.941 tors. eta vs tors. theta energy: -146.765 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1781.335270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.335270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.735270 (E_RNA) where: Base-Base interactions energy: -1040.787 where: short stacking energy: -445.422 Base-Backbone interact. energy: -1.960 local terms energy: -464.988043 where: bonds (distance) C4'-P energy: -71.809 bonds (distance) P-C4' energy: -82.355 flat angles C4'-P-C4' energy: -98.597 flat angles P-C4'-P energy: -67.001 tors. eta vs tors. theta energy: -145.225 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1756.933288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.933288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.533288 (E_RNA) where: Base-Base interactions energy: -1017.537 where: short stacking energy: -421.426 Base-Backbone interact. energy: 2.247 local terms energy: -439.243456 where: bonds (distance) C4'-P energy: -70.426 bonds (distance) P-C4' energy: -76.025 flat angles C4'-P-C4' energy: -99.059 flat angles P-C4'-P energy: -56.068 tors. eta vs tors. theta energy: -137.666 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1703.303401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.303401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.903401 (E_RNA) where: Base-Base interactions energy: -976.077 where: short stacking energy: -427.473 Base-Backbone interact. energy: -1.103 local terms energy: -423.723283 where: bonds (distance) C4'-P energy: -58.623 bonds (distance) P-C4' energy: -78.752 flat angles C4'-P-C4' energy: -91.421 flat angles P-C4'-P energy: -61.754 tors. eta vs tors. theta energy: -133.172 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1617.494224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.494224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.294224 (E_RNA) where: Base-Base interactions energy: -934.290 where: short stacking energy: -387.496 Base-Backbone interact. energy: 3.112 local terms energy: -418.116652 where: bonds (distance) C4'-P energy: -78.122 bonds (distance) P-C4' energy: -73.530 flat angles C4'-P-C4' energy: -86.415 flat angles P-C4'-P energy: -55.620 tors. eta vs tors. theta energy: -124.429 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1510.853159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.853159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.653159 (E_RNA) where: Base-Base interactions energy: -835.580 where: short stacking energy: -344.694 Base-Backbone interact. energy: 0.004 local terms energy: -407.077148 where: bonds (distance) C4'-P energy: -68.236 bonds (distance) P-C4' energy: -86.565 flat angles C4'-P-C4' energy: -83.112 flat angles P-C4'-P energy: -51.262 tors. eta vs tors. theta energy: -117.902 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1390.700603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.700603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.900603 (E_RNA) where: Base-Base interactions energy: -752.913 where: short stacking energy: -293.061 Base-Backbone interact. energy: 3.913 local terms energy: -378.901456 where: bonds (distance) C4'-P energy: -67.562 bonds (distance) P-C4' energy: -73.772 flat angles C4'-P-C4' energy: -81.923 flat angles P-C4'-P energy: -52.825 tors. eta vs tors. theta energy: -102.820 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1247.428995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.428995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.428995 (E_RNA) where: Base-Base interactions energy: -681.480 where: short stacking energy: -272.594 Base-Backbone interact. energy: 1.644 local terms energy: -306.592621 where: bonds (distance) C4'-P energy: -63.948 bonds (distance) P-C4' energy: -53.430 flat angles C4'-P-C4' energy: -76.881 flat angles P-C4'-P energy: -39.496 tors. eta vs tors. theta energy: -72.836 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1931.876406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.876406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.876406 (E_RNA) where: Base-Base interactions energy: -1130.545 where: short stacking energy: -506.477 Base-Backbone interact. energy: 2.006 local terms energy: -497.337428 where: bonds (distance) C4'-P energy: -85.332 bonds (distance) P-C4' energy: -79.655 flat angles C4'-P-C4' energy: -96.985 flat angles P-C4'-P energy: -73.956 tors. eta vs tors. theta energy: -161.409 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1889.781382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.781382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.981382 (E_RNA) where: Base-Base interactions energy: -1070.195 where: short stacking energy: -462.467 Base-Backbone interact. energy: -1.156 local terms energy: -510.630895 where: bonds (distance) C4'-P energy: -81.501 bonds (distance) P-C4' energy: -95.394 flat angles C4'-P-C4' energy: -101.014 flat angles P-C4'-P energy: -67.196 tors. eta vs tors. theta energy: -165.526 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1814.074108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.074108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.874108 (E_RNA) where: Base-Base interactions energy: -1037.641 where: short stacking energy: -438.501 Base-Backbone interact. energy: 0.727 local terms energy: -481.959962 where: bonds (distance) C4'-P energy: -84.295 bonds (distance) P-C4' energy: -82.338 flat angles C4'-P-C4' energy: -96.359 flat angles P-C4'-P energy: -67.970 tors. eta vs tors. theta energy: -150.998 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1791.673608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.673608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.873608 (E_RNA) where: Base-Base interactions energy: -1040.184 where: short stacking energy: -434.775 Base-Backbone interact. energy: 0.081 local terms energy: -461.770169 where: bonds (distance) C4'-P energy: -69.800 bonds (distance) P-C4' energy: -78.323 flat angles C4'-P-C4' energy: -102.761 flat angles P-C4'-P energy: -66.479 tors. eta vs tors. theta energy: -144.407 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1727.170541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.170541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.770541 (E_RNA) where: Base-Base interactions energy: -978.130 where: short stacking energy: -407.420 Base-Backbone interact. energy: -0.749 local terms energy: -445.892054 where: bonds (distance) C4'-P energy: -77.371 bonds (distance) P-C4' energy: -89.557 flat angles C4'-P-C4' energy: -81.822 flat angles P-C4'-P energy: -63.824 tors. eta vs tors. theta energy: -133.319 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1709.711727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.711727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.111727 (E_RNA) where: Base-Base interactions energy: -995.031 where: short stacking energy: -413.673 Base-Backbone interact. energy: 0.644 local terms energy: -414.724436 where: bonds (distance) C4'-P energy: -68.961 bonds (distance) P-C4' energy: -58.560 flat angles C4'-P-C4' energy: -85.494 flat angles P-C4'-P energy: -58.047 tors. eta vs tors. theta energy: -143.663 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1595.551641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.551641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.751641 (E_RNA) where: Base-Base interactions energy: -908.688 where: short stacking energy: -374.927 Base-Backbone interact. energy: 0.379 local terms energy: -433.443021 where: bonds (distance) C4'-P energy: -81.450 bonds (distance) P-C4' energy: -77.240 flat angles C4'-P-C4' energy: -91.753 flat angles P-C4'-P energy: -54.119 tors. eta vs tors. theta energy: -128.881 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1461.703234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.703234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.303234 (E_RNA) where: Base-Base interactions energy: -800.431 where: short stacking energy: -329.032 Base-Backbone interact. energy: 1.091 local terms energy: -395.962720 where: bonds (distance) C4'-P energy: -84.463 bonds (distance) P-C4' energy: -75.756 flat angles C4'-P-C4' energy: -78.330 flat angles P-C4'-P energy: -54.458 tors. eta vs tors. theta energy: -102.956 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1409.514945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.514945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.114945 (E_RNA) where: Base-Base interactions energy: -757.097 where: short stacking energy: -298.714 Base-Backbone interact. energy: 8.144 local terms energy: -385.162526 where: bonds (distance) C4'-P energy: -61.612 bonds (distance) P-C4' energy: -87.379 flat angles C4'-P-C4' energy: -82.233 flat angles P-C4'-P energy: -59.634 tors. eta vs tors. theta energy: -94.304 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1312.031765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.031765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.631765 (E_RNA) where: Base-Base interactions energy: -728.439 where: short stacking energy: -289.959 Base-Backbone interact. energy: 1.186 local terms energy: -327.378067 where: bonds (distance) C4'-P energy: -53.769 bonds (distance) P-C4' energy: -77.905 flat angles C4'-P-C4' energy: -64.165 flat angles P-C4'-P energy: -44.178 tors. eta vs tors. theta energy: -87.361 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1909.145245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.145245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.745245 (E_RNA) where: Base-Base interactions energy: -1108.076 where: short stacking energy: -471.494 Base-Backbone interact. energy: -1.112 local terms energy: -497.557573 where: bonds (distance) C4'-P energy: -89.961 bonds (distance) P-C4' energy: -85.954 flat angles C4'-P-C4' energy: -98.810 flat angles P-C4'-P energy: -69.721 tors. eta vs tors. theta energy: -153.112 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1876.982008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.982008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.782008 (E_RNA) where: Base-Base interactions energy: -1088.356 where: short stacking energy: -461.667 Base-Backbone interact. energy: -1.705 local terms energy: -482.721580 where: bonds (distance) C4'-P energy: -83.755 bonds (distance) P-C4' energy: -84.247 flat angles C4'-P-C4' energy: -100.292 flat angles P-C4'-P energy: -63.307 tors. eta vs tors. theta energy: -151.120 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1815.583495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.583495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.983495 (E_RNA) where: Base-Base interactions energy: -1043.409 where: short stacking energy: -451.788 Base-Backbone interact. energy: -2.362 local terms energy: -469.212234 where: bonds (distance) C4'-P energy: -67.509 bonds (distance) P-C4' energy: -81.137 flat angles C4'-P-C4' energy: -103.875 flat angles P-C4'-P energy: -66.184 tors. eta vs tors. theta energy: -150.507 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1781.501193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.501193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.301193 (E_RNA) where: Base-Base interactions energy: -1027.535 where: short stacking energy: -422.409 Base-Backbone interact. energy: -0.831 local terms energy: -475.934507 where: bonds (distance) C4'-P energy: -78.865 bonds (distance) P-C4' energy: -84.354 flat angles C4'-P-C4' energy: -97.996 flat angles P-C4'-P energy: -69.398 tors. eta vs tors. theta energy: -145.320 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1729.606511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.606511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.206511 (E_RNA) where: Base-Base interactions energy: -957.339 where: short stacking energy: -409.499 Base-Backbone interact. energy: 0.139 local terms energy: -488.006790 where: bonds (distance) C4'-P energy: -98.464 bonds (distance) P-C4' energy: -89.727 flat angles C4'-P-C4' energy: -94.735 flat angles P-C4'-P energy: -61.969 tors. eta vs tors. theta energy: -143.112 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1711.864897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.864897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.664897 (E_RNA) where: Base-Base interactions energy: -961.692 where: short stacking energy: -410.265 Base-Backbone interact. energy: -1.164 local terms energy: -453.809106 where: bonds (distance) C4'-P energy: -77.901 bonds (distance) P-C4' energy: -77.883 flat angles C4'-P-C4' energy: -97.380 flat angles P-C4'-P energy: -55.468 tors. eta vs tors. theta energy: -145.178 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1667.747672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.747672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.547672 (E_RNA) where: Base-Base interactions energy: -939.497 where: short stacking energy: -388.844 Base-Backbone interact. energy: 1.882 local terms energy: -434.931935 where: bonds (distance) C4'-P energy: -74.686 bonds (distance) P-C4' energy: -74.173 flat angles C4'-P-C4' energy: -88.616 flat angles P-C4'-P energy: -64.839 tors. eta vs tors. theta energy: -132.618 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1469.653294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.653294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.653294 (E_RNA) where: Base-Base interactions energy: -813.112 where: short stacking energy: -348.498 Base-Backbone interact. energy: -1.856 local terms energy: -393.684798 where: bonds (distance) C4'-P energy: -76.807 bonds (distance) P-C4' energy: -71.620 flat angles C4'-P-C4' energy: -91.524 flat angles P-C4'-P energy: -51.116 tors. eta vs tors. theta energy: -102.618 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1419.390562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.390562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.590562 (E_RNA) where: Base-Base interactions energy: -786.651 where: short stacking energy: -327.011 Base-Backbone interact. energy: 1.135 local terms energy: -371.074096 where: bonds (distance) C4'-P energy: -57.852 bonds (distance) P-C4' energy: -77.678 flat angles C4'-P-C4' energy: -73.732 flat angles P-C4'-P energy: -57.826 tors. eta vs tors. theta energy: -103.985 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1320.998256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.998256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.798256 (E_RNA) where: Base-Base interactions energy: -725.902 where: short stacking energy: -302.153 Base-Backbone interact. energy: 2.107 local terms energy: -347.002576 where: bonds (distance) C4'-P energy: -67.439 bonds (distance) P-C4' energy: -74.961 flat angles C4'-P-C4' energy: -67.863 flat angles P-C4'-P energy: -51.342 tors. eta vs tors. theta energy: -85.397 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1932.347211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.347211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.147211 (E_RNA) where: Base-Base interactions energy: -1099.471 where: short stacking energy: -484.061 Base-Backbone interact. energy: -1.766 local terms energy: -526.909789 where: bonds (distance) C4'-P energy: -91.826 bonds (distance) P-C4' energy: -98.609 flat angles C4'-P-C4' energy: -95.340 flat angles P-C4'-P energy: -78.327 tors. eta vs tors. theta energy: -162.809 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1882.643785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.643785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.043785 (E_RNA) where: Base-Base interactions energy: -1076.476 where: short stacking energy: -452.651 Base-Backbone interact. energy: -0.459 local terms energy: -505.109287 where: bonds (distance) C4'-P energy: -84.344 bonds (distance) P-C4' energy: -89.822 flat angles C4'-P-C4' energy: -112.051 flat angles P-C4'-P energy: -59.392 tors. eta vs tors. theta energy: -159.500 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1824.228685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.228685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.228685 (E_RNA) where: Base-Base interactions energy: -1038.138 where: short stacking energy: -431.499 Base-Backbone interact. energy: 1.347 local terms energy: -481.437675 where: bonds (distance) C4'-P energy: -80.458 bonds (distance) P-C4' energy: -85.636 flat angles C4'-P-C4' energy: -96.339 flat angles P-C4'-P energy: -71.711 tors. eta vs tors. theta energy: -147.293 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1758.209016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.209016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.609016 (E_RNA) where: Base-Base interactions energy: -1002.884 where: short stacking energy: -431.141 Base-Backbone interact. energy: -1.623 local terms energy: -471.102510 where: bonds (distance) C4'-P energy: -77.226 bonds (distance) P-C4' energy: -87.139 flat angles C4'-P-C4' energy: -102.228 flat angles P-C4'-P energy: -62.035 tors. eta vs tors. theta energy: -142.474 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1771.364462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.364462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.764462 (E_RNA) where: Base-Base interactions energy: -999.180 where: short stacking energy: -416.015 Base-Backbone interact. energy: -0.938 local terms energy: -479.646361 where: bonds (distance) C4'-P energy: -87.557 bonds (distance) P-C4' energy: -92.252 flat angles C4'-P-C4' energy: -102.564 flat angles P-C4'-P energy: -64.860 tors. eta vs tors. theta energy: -132.414 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1729.586867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.586867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.386867 (E_RNA) where: Base-Base interactions energy: -974.278 where: short stacking energy: -407.434 Base-Backbone interact. energy: 0.092 local terms energy: -451.201674 where: bonds (distance) C4'-P energy: -68.085 bonds (distance) P-C4' energy: -81.312 flat angles C4'-P-C4' energy: -89.207 flat angles P-C4'-P energy: -69.245 tors. eta vs tors. theta energy: -143.353 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1603.288718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.288718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.888718 (E_RNA) where: Base-Base interactions energy: -895.708 where: short stacking energy: -363.082 Base-Backbone interact. energy: -1.859 local terms energy: -421.321745 where: bonds (distance) C4'-P energy: -77.489 bonds (distance) P-C4' energy: -73.404 flat angles C4'-P-C4' energy: -90.885 flat angles P-C4'-P energy: -60.599 tors. eta vs tors. theta energy: -118.945 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1467.288851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.288851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.088851 (E_RNA) where: Base-Base interactions energy: -836.220 where: short stacking energy: -351.011 Base-Backbone interact. energy: -1.116 local terms energy: -370.752882 where: bonds (distance) C4'-P energy: -69.497 bonds (distance) P-C4' energy: -70.312 flat angles C4'-P-C4' energy: -80.385 flat angles P-C4'-P energy: -42.229 tors. eta vs tors. theta energy: -108.330 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1393.828069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.828069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.628069 (E_RNA) where: Base-Base interactions energy: -762.751 where: short stacking energy: -300.440 Base-Backbone interact. energy: -3.423 local terms energy: -377.454137 where: bonds (distance) C4'-P energy: -61.705 bonds (distance) P-C4' energy: -85.673 flat angles C4'-P-C4' energy: -75.207 flat angles P-C4'-P energy: -58.576 tors. eta vs tors. theta energy: -96.294 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1276.804160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.804160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.204160 (E_RNA) where: Base-Base interactions energy: -685.864 where: short stacking energy: -243.868 Base-Backbone interact. energy: -0.714 local terms energy: -352.625789 where: bonds (distance) C4'-P energy: -73.237 bonds (distance) P-C4' energy: -85.727 flat angles C4'-P-C4' energy: -82.903 flat angles P-C4'-P energy: -45.156 tors. eta vs tors. theta energy: -65.602 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1926.152349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.152349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.952349 (E_RNA) where: Base-Base interactions energy: -1127.415 where: short stacking energy: -483.078 Base-Backbone interact. energy: -1.643 local terms energy: -492.894240 where: bonds (distance) C4'-P energy: -80.678 bonds (distance) P-C4' energy: -91.517 flat angles C4'-P-C4' energy: -100.198 flat angles P-C4'-P energy: -64.092 tors. eta vs tors. theta energy: -156.409 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1914.031698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.031698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.831698 (E_RNA) where: Base-Base interactions energy: -1101.759 where: short stacking energy: -486.282 Base-Backbone interact. energy: -0.352 local terms energy: -507.719956 where: bonds (distance) C4'-P energy: -88.195 bonds (distance) P-C4' energy: -85.117 flat angles C4'-P-C4' energy: -98.483 flat angles P-C4'-P energy: -75.395 tors. eta vs tors. theta energy: -160.531 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1842.750291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.750291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.950291 (E_RNA) where: Base-Base interactions energy: -1038.848 where: short stacking energy: -447.981 Base-Backbone interact. energy: -0.706 local terms energy: -495.396567 where: bonds (distance) C4'-P energy: -88.324 bonds (distance) P-C4' energy: -90.281 flat angles C4'-P-C4' energy: -101.873 flat angles P-C4'-P energy: -66.287 tors. eta vs tors. theta energy: -148.631 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1780.643712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.643712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.043712 (E_RNA) where: Base-Base interactions energy: -1034.514 where: short stacking energy: -449.872 Base-Backbone interact. energy: 1.548 local terms energy: -465.076938 where: bonds (distance) C4'-P energy: -89.068 bonds (distance) P-C4' energy: -75.595 flat angles C4'-P-C4' energy: -99.066 flat angles P-C4'-P energy: -59.094 tors. eta vs tors. theta energy: -142.254 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1754.879359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.879359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.079359 (E_RNA) where: Base-Base interactions energy: -1000.869 where: short stacking energy: -427.162 Base-Backbone interact. energy: 0.093 local terms energy: -455.303796 where: bonds (distance) C4'-P energy: -83.146 bonds (distance) P-C4' energy: -76.145 flat angles C4'-P-C4' energy: -91.533 flat angles P-C4'-P energy: -54.685 tors. eta vs tors. theta energy: -149.794 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1713.229121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.229121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.829121 (E_RNA) where: Base-Base interactions energy: -988.285 where: short stacking energy: -389.296 Base-Backbone interact. energy: 0.122 local terms energy: -422.665989 where: bonds (distance) C4'-P energy: -72.649 bonds (distance) P-C4' energy: -71.031 flat angles C4'-P-C4' energy: -92.206 flat angles P-C4'-P energy: -60.298 tors. eta vs tors. theta energy: -126.481 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1574.163130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.163130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.163130 (E_RNA) where: Base-Base interactions energy: -872.122 where: short stacking energy: -362.621 Base-Backbone interact. energy: 0.094 local terms energy: -414.135261 where: bonds (distance) C4'-P energy: -78.340 bonds (distance) P-C4' energy: -78.118 flat angles C4'-P-C4' energy: -89.864 flat angles P-C4'-P energy: -42.751 tors. eta vs tors. theta energy: -125.062 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1498.227020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.227020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.627020 (E_RNA) where: Base-Base interactions energy: -844.590 where: short stacking energy: -345.630 Base-Backbone interact. energy: 3.779 local terms energy: -374.815666 where: bonds (distance) C4'-P energy: -74.426 bonds (distance) P-C4' energy: -71.194 flat angles C4'-P-C4' energy: -72.533 flat angles P-C4'-P energy: -53.265 tors. eta vs tors. theta energy: -103.398 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1382.322848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.322848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.522848 (E_RNA) where: Base-Base interactions energy: -738.163 where: short stacking energy: -287.510 Base-Backbone interact. energy: 2.047 local terms energy: -356.407112 where: bonds (distance) C4'-P energy: -71.005 bonds (distance) P-C4' energy: -74.192 flat angles C4'-P-C4' energy: -70.007 flat angles P-C4'-P energy: -52.908 tors. eta vs tors. theta energy: -88.296 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1329.313493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.313493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.113493 (E_RNA) where: Base-Base interactions energy: -746.627 where: short stacking energy: -284.641 Base-Backbone interact. energy: 3.497 local terms energy: -317.983246 where: bonds (distance) C4'-P energy: -69.711 bonds (distance) P-C4' energy: -62.183 flat angles C4'-P-C4' energy: -73.000 flat angles P-C4'-P energy: -38.947 tors. eta vs tors. theta energy: -74.142 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1934.505659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.505659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.905659 (E_RNA) where: Base-Base interactions energy: -1126.426 where: short stacking energy: -488.347 Base-Backbone interact. energy: -0.622 local terms energy: -506.857679 where: bonds (distance) C4'-P energy: -86.090 bonds (distance) P-C4' energy: -89.375 flat angles C4'-P-C4' energy: -104.414 flat angles P-C4'-P energy: -63.989 tors. eta vs tors. theta energy: -162.989 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1905.019274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.019274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.619274 (E_RNA) where: Base-Base interactions energy: -1107.320 where: short stacking energy: -469.039 Base-Backbone interact. energy: -1.275 local terms energy: -485.023883 where: bonds (distance) C4'-P energy: -90.315 bonds (distance) P-C4' energy: -75.996 flat angles C4'-P-C4' energy: -92.729 flat angles P-C4'-P energy: -67.142 tors. eta vs tors. theta energy: -158.842 Dist. restrs. and SS energy: -311.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1813.410293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.410293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.410293 (E_RNA) where: Base-Base interactions energy: -1051.772 where: short stacking energy: -456.758 Base-Backbone interact. energy: -1.785 local terms energy: -471.853017 where: bonds (distance) C4'-P energy: -74.444 bonds (distance) P-C4' energy: -95.396 flat angles C4'-P-C4' energy: -97.567 flat angles P-C4'-P energy: -54.014 tors. eta vs tors. theta energy: -150.432 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1765.826950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.826950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.626950 (E_RNA) where: Base-Base interactions energy: -1002.628 where: short stacking energy: -431.231 Base-Backbone interact. energy: -1.018 local terms energy: -466.980878 where: bonds (distance) C4'-P energy: -78.419 bonds (distance) P-C4' energy: -80.585 flat angles C4'-P-C4' energy: -106.359 flat angles P-C4'-P energy: -53.115 tors. eta vs tors. theta energy: -148.502 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1743.641443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.641443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.441443 (E_RNA) where: Base-Base interactions energy: -1008.468 where: short stacking energy: -426.293 Base-Backbone interact. energy: -2.011 local terms energy: -473.962623 where: bonds (distance) C4'-P energy: -83.134 bonds (distance) P-C4' energy: -83.703 flat angles C4'-P-C4' energy: -103.309 flat angles P-C4'-P energy: -61.341 tors. eta vs tors. theta energy: -142.475 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1714.251625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.251625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.651625 (E_RNA) where: Base-Base interactions energy: -983.972 where: short stacking energy: -413.074 Base-Backbone interact. energy: -1.269 local terms energy: -437.411014 where: bonds (distance) C4'-P energy: -70.825 bonds (distance) P-C4' energy: -71.510 flat angles C4'-P-C4' energy: -88.544 flat angles P-C4'-P energy: -73.391 tors. eta vs tors. theta energy: -133.141 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1607.673738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.673738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.673738 (E_RNA) where: Base-Base interactions energy: -917.932 where: short stacking energy: -382.117 Base-Backbone interact. energy: 0.719 local terms energy: -402.460838 where: bonds (distance) C4'-P energy: -66.505 bonds (distance) P-C4' energy: -71.006 flat angles C4'-P-C4' energy: -87.050 flat angles P-C4'-P energy: -59.449 tors. eta vs tors. theta energy: -118.451 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1482.114255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.114255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.714255 (E_RNA) where: Base-Base interactions energy: -814.029 where: short stacking energy: -332.893 Base-Backbone interact. energy: -1.561 local terms energy: -382.124858 where: bonds (distance) C4'-P energy: -67.525 bonds (distance) P-C4' energy: -71.534 flat angles C4'-P-C4' energy: -92.839 flat angles P-C4'-P energy: -44.164 tors. eta vs tors. theta energy: -106.063 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1452.757234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.757234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.157234 (E_RNA) where: Base-Base interactions energy: -809.382 where: short stacking energy: -321.204 Base-Backbone interact. energy: -1.037 local terms energy: -377.738691 where: bonds (distance) C4'-P energy: -75.585 bonds (distance) P-C4' energy: -76.761 flat angles C4'-P-C4' energy: -86.204 flat angles P-C4'-P energy: -48.113 tors. eta vs tors. theta energy: -91.076 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1311.776971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.776971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.576971 (E_RNA) where: Base-Base interactions energy: -728.940 where: short stacking energy: -279.038 Base-Backbone interact. energy: 0.225 local terms energy: -323.862765 where: bonds (distance) C4'-P energy: -68.868 bonds (distance) P-C4' energy: -55.914 flat angles C4'-P-C4' energy: -75.302 flat angles P-C4'-P energy: -57.750 tors. eta vs tors. theta energy: -66.029 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1922.447125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.447125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.247125 (E_RNA) where: Base-Base interactions energy: -1095.232 where: short stacking energy: -485.141 Base-Backbone interact. energy: 1.542 local terms energy: -524.556970 where: bonds (distance) C4'-P energy: -83.765 bonds (distance) P-C4' energy: -100.072 flat angles C4'-P-C4' energy: -106.462 flat angles P-C4'-P energy: -71.238 tors. eta vs tors. theta energy: -163.021 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1905.181477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.181477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.981477 (E_RNA) where: Base-Base interactions energy: -1109.447 where: short stacking energy: -483.300 Base-Backbone interact. energy: 0.308 local terms energy: -491.842378 where: bonds (distance) C4'-P energy: -82.305 bonds (distance) P-C4' energy: -89.015 flat angles C4'-P-C4' energy: -91.357 flat angles P-C4'-P energy: -72.558 tors. eta vs tors. theta energy: -156.607 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1795.855823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.855823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.455823 (E_RNA) where: Base-Base interactions energy: -1027.944 where: short stacking energy: -433.348 Base-Backbone interact. energy: 0.996 local terms energy: -466.507511 where: bonds (distance) C4'-P energy: -88.866 bonds (distance) P-C4' energy: -78.005 flat angles C4'-P-C4' energy: -95.935 flat angles P-C4'-P energy: -55.170 tors. eta vs tors. theta energy: -148.532 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1753.083140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.083140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.683140 (E_RNA) where: Base-Base interactions energy: -1030.623 where: short stacking energy: -416.264 Base-Backbone interact. energy: 5.410 local terms energy: -452.469671 where: bonds (distance) C4'-P energy: -74.552 bonds (distance) P-C4' energy: -82.001 flat angles C4'-P-C4' energy: -92.246 flat angles P-C4'-P energy: -62.986 tors. eta vs tors. theta energy: -140.684 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1707.504357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.504357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.504357 (E_RNA) where: Base-Base interactions energy: -955.194 where: short stacking energy: -386.925 Base-Backbone interact. energy: -0.808 local terms energy: -454.501847 where: bonds (distance) C4'-P energy: -69.779 bonds (distance) P-C4' energy: -78.959 flat angles C4'-P-C4' energy: -89.414 flat angles P-C4'-P energy: -73.510 tors. eta vs tors. theta energy: -142.840 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1717.048612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.048612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.248612 (E_RNA) where: Base-Base interactions energy: -991.514 where: short stacking energy: -411.062 Base-Backbone interact. energy: -3.342 local terms energy: -432.392047 where: bonds (distance) C4'-P energy: -50.743 bonds (distance) P-C4' energy: -83.138 flat angles C4'-P-C4' energy: -105.852 flat angles P-C4'-P energy: -50.208 tors. eta vs tors. theta energy: -142.451 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1607.809107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.809107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.209107 (E_RNA) where: Base-Base interactions energy: -930.211 where: short stacking energy: -360.068 Base-Backbone interact. energy: 1.827 local terms energy: -405.824848 where: bonds (distance) C4'-P energy: -68.439 bonds (distance) P-C4' energy: -76.088 flat angles C4'-P-C4' energy: -86.856 flat angles P-C4'-P energy: -55.441 tors. eta vs tors. theta energy: -119.001 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1487.637208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.637208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.037208 (E_RNA) where: Base-Base interactions energy: -833.776 where: short stacking energy: -332.169 Base-Backbone interact. energy: 0.627 local terms energy: -389.887851 where: bonds (distance) C4'-P energy: -71.251 bonds (distance) P-C4' energy: -83.478 flat angles C4'-P-C4' energy: -76.891 flat angles P-C4'-P energy: -56.984 tors. eta vs tors. theta energy: -101.283 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1440.345635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.345635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.545635 (E_RNA) where: Base-Base interactions energy: -795.433 where: short stacking energy: -344.513 Base-Backbone interact. energy: -2.202 local terms energy: -370.910050 where: bonds (distance) C4'-P energy: -55.208 bonds (distance) P-C4' energy: -68.776 flat angles C4'-P-C4' energy: -86.586 flat angles P-C4'-P energy: -52.007 tors. eta vs tors. theta energy: -108.333 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1276.503476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.503476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.503476 (E_RNA) where: Base-Base interactions energy: -696.796 where: short stacking energy: -246.611 Base-Backbone interact. energy: 2.283 local terms energy: -338.990514 where: bonds (distance) C4'-P energy: -75.071 bonds (distance) P-C4' energy: -72.996 flat angles C4'-P-C4' energy: -89.221 flat angles P-C4'-P energy: -37.487 tors. eta vs tors. theta energy: -64.215 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1937.084011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.084011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.084011 (E_RNA) where: Base-Base interactions energy: -1120.659 where: short stacking energy: -494.734 Base-Backbone interact. energy: 0.238 local terms energy: -510.662824 where: bonds (distance) C4'-P energy: -88.811 bonds (distance) P-C4' energy: -93.536 flat angles C4'-P-C4' energy: -98.321 flat angles P-C4'-P energy: -69.134 tors. eta vs tors. theta energy: -160.861 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1887.575032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.575032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.775032 (E_RNA) where: Base-Base interactions energy: -1085.116 where: short stacking energy: -482.848 Base-Backbone interact. energy: -0.457 local terms energy: -494.201953 where: bonds (distance) C4'-P energy: -76.196 bonds (distance) P-C4' energy: -87.228 flat angles C4'-P-C4' energy: -101.281 flat angles P-C4'-P energy: -69.907 tors. eta vs tors. theta energy: -159.591 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1798.887799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.887799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.887799 (E_RNA) where: Base-Base interactions energy: -1017.315 where: short stacking energy: -435.920 Base-Backbone interact. energy: -1.898 local terms energy: -491.674683 where: bonds (distance) C4'-P energy: -75.546 bonds (distance) P-C4' energy: -87.777 flat angles C4'-P-C4' energy: -100.065 flat angles P-C4'-P energy: -73.670 tors. eta vs tors. theta energy: -154.617 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1773.971187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.971187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.171187 (E_RNA) where: Base-Base interactions energy: -1008.006 where: short stacking energy: -431.284 Base-Backbone interact. energy: -0.414 local terms energy: -484.751151 where: bonds (distance) C4'-P energy: -83.780 bonds (distance) P-C4' energy: -89.047 flat angles C4'-P-C4' energy: -105.294 flat angles P-C4'-P energy: -67.049 tors. eta vs tors. theta energy: -139.581 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1720.862690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.862690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.862690 (E_RNA) where: Base-Base interactions energy: -998.831 where: short stacking energy: -412.569 Base-Backbone interact. energy: 1.748 local terms energy: -453.780424 where: bonds (distance) C4'-P energy: -74.507 bonds (distance) P-C4' energy: -81.461 flat angles C4'-P-C4' energy: -98.151 flat angles P-C4'-P energy: -56.274 tors. eta vs tors. theta energy: -143.387 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1690.678578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.678578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.078578 (E_RNA) where: Base-Base interactions energy: -991.443 where: short stacking energy: -407.805 Base-Backbone interact. energy: -0.493 local terms energy: -425.142208 where: bonds (distance) C4'-P energy: -65.884 bonds (distance) P-C4' energy: -83.439 flat angles C4'-P-C4' energy: -88.555 flat angles P-C4'-P energy: -59.560 tors. eta vs tors. theta energy: -127.705 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1592.801930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.801930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.001930 (E_RNA) where: Base-Base interactions energy: -934.193 where: short stacking energy: -369.862 Base-Backbone interact. energy: 2.523 local terms energy: -398.331388 where: bonds (distance) C4'-P energy: -65.512 bonds (distance) P-C4' energy: -58.979 flat angles C4'-P-C4' energy: -98.728 flat angles P-C4'-P energy: -54.270 tors. eta vs tors. theta energy: -120.842 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1500.642415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.642415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.642415 (E_RNA) where: Base-Base interactions energy: -845.863 where: short stacking energy: -354.057 Base-Backbone interact. energy: -1.316 local terms energy: -383.463863 where: bonds (distance) C4'-P energy: -61.741 bonds (distance) P-C4' energy: -71.917 flat angles C4'-P-C4' energy: -72.542 flat angles P-C4'-P energy: -65.852 tors. eta vs tors. theta energy: -111.412 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1372.617951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.617951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.217951 (E_RNA) where: Base-Base interactions energy: -752.894 where: short stacking energy: -310.602 Base-Backbone interact. energy: 2.331 local terms energy: -364.654739 where: bonds (distance) C4'-P energy: -65.960 bonds (distance) P-C4' energy: -81.103 flat angles C4'-P-C4' energy: -81.689 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -102.564 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -1306.076102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.076102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.476102 (E_RNA) where: Base-Base interactions energy: -722.465 where: short stacking energy: -292.337 Base-Backbone interact. energy: -1.375 local terms energy: -317.635381 where: bonds (distance) C4'-P energy: -50.151 bonds (distance) P-C4' energy: -68.991 flat angles C4'-P-C4' energy: -83.437 flat angles P-C4'-P energy: -38.035 tors. eta vs tors. theta energy: -77.021 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1943.776047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.776047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.376047 (E_RNA) where: Base-Base interactions energy: -1112.930 where: short stacking energy: -488.017 Base-Backbone interact. energy: -0.712 local terms energy: -527.734490 where: bonds (distance) C4'-P energy: -93.354 bonds (distance) P-C4' energy: -91.582 flat angles C4'-P-C4' energy: -106.698 flat angles P-C4'-P energy: -72.917 tors. eta vs tors. theta energy: -163.184 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1887.201587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.201587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.401587 (E_RNA) where: Base-Base interactions energy: -1114.216 where: short stacking energy: -485.174 Base-Backbone interact. energy: -0.913 local terms energy: -491.272366 where: bonds (distance) C4'-P energy: -72.201 bonds (distance) P-C4' energy: -82.204 flat angles C4'-P-C4' energy: -110.351 flat angles P-C4'-P energy: -71.223 tors. eta vs tors. theta energy: -155.293 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1792.733776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.733776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.533776 (E_RNA) where: Base-Base interactions energy: -1029.581 where: short stacking energy: -433.437 Base-Backbone interact. energy: 1.076 local terms energy: -469.029007 where: bonds (distance) C4'-P energy: -77.103 bonds (distance) P-C4' energy: -79.381 flat angles C4'-P-C4' energy: -105.865 flat angles P-C4'-P energy: -71.039 tors. eta vs tors. theta energy: -135.641 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1796.443801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.443801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.843801 (E_RNA) where: Base-Base interactions energy: -1041.274 where: short stacking energy: -437.364 Base-Backbone interact. energy: -1.121 local terms energy: -462.449232 where: bonds (distance) C4'-P energy: -77.727 bonds (distance) P-C4' energy: -83.515 flat angles C4'-P-C4' energy: -101.795 flat angles P-C4'-P energy: -58.294 tors. eta vs tors. theta energy: -141.118 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1744.411846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.411846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.211846 (E_RNA) where: Base-Base interactions energy: -999.936 where: short stacking energy: -417.067 Base-Backbone interact. energy: -0.073 local terms energy: -449.202305 where: bonds (distance) C4'-P energy: -89.617 bonds (distance) P-C4' energy: -63.559 flat angles C4'-P-C4' energy: -99.163 flat angles P-C4'-P energy: -61.517 tors. eta vs tors. theta energy: -135.345 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1701.078798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.078798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.478798 (E_RNA) where: Base-Base interactions energy: -985.678 where: short stacking energy: -405.138 Base-Backbone interact. energy: 0.345 local terms energy: -424.146114 where: bonds (distance) C4'-P energy: -76.174 bonds (distance) P-C4' energy: -67.745 flat angles C4'-P-C4' energy: -84.577 flat angles P-C4'-P energy: -56.674 tors. eta vs tors. theta energy: -138.975 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1605.049142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.049142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.649142 (E_RNA) where: Base-Base interactions energy: -897.111 where: short stacking energy: -364.931 Base-Backbone interact. energy: -0.567 local terms energy: -422.971094 where: bonds (distance) C4'-P energy: -82.705 bonds (distance) P-C4' energy: -77.348 flat angles C4'-P-C4' energy: -78.923 flat angles P-C4'-P energy: -61.232 tors. eta vs tors. theta energy: -122.763 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1458.988633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.988633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.988633 (E_RNA) where: Base-Base interactions energy: -815.700 where: short stacking energy: -339.924 Base-Backbone interact. energy: -1.255 local terms energy: -363.033579 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -68.178 flat angles C4'-P-C4' energy: -87.025 flat angles P-C4'-P energy: -54.598 tors. eta vs tors. theta energy: -108.047 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1466.078418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.078418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.478418 (E_RNA) where: Base-Base interactions energy: -835.152 where: short stacking energy: -363.189 Base-Backbone interact. energy: 0.340 local terms energy: -348.666997 where: bonds (distance) C4'-P energy: -71.670 bonds (distance) P-C4' energy: -50.832 flat angles C4'-P-C4' energy: -81.082 flat angles P-C4'-P energy: -38.522 tors. eta vs tors. theta energy: -106.560 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1350.921232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.921232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.321232 (E_RNA) where: Base-Base interactions energy: -739.653 where: short stacking energy: -286.724 Base-Backbone interact. energy: -2.222 local terms energy: -326.445805 where: bonds (distance) C4'-P energy: -50.561 bonds (distance) P-C4' energy: -72.272 flat angles C4'-P-C4' energy: -66.564 flat angles P-C4'-P energy: -54.336 tors. eta vs tors. theta energy: -82.713 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1943.244908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.244908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.444908 (E_RNA) where: Base-Base interactions energy: -1133.890 where: short stacking energy: -480.929 Base-Backbone interact. energy: -2.439 local terms energy: -499.116481 where: bonds (distance) C4'-P energy: -82.783 bonds (distance) P-C4' energy: -88.100 flat angles C4'-P-C4' energy: -106.697 flat angles P-C4'-P energy: -66.509 tors. eta vs tors. theta energy: -155.028 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1884.926769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.926769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.926769 (E_RNA) where: Base-Base interactions energy: -1098.384 where: short stacking energy: -478.197 Base-Backbone interact. energy: 0.268 local terms energy: -498.811482 where: bonds (distance) C4'-P energy: -81.524 bonds (distance) P-C4' energy: -90.623 flat angles C4'-P-C4' energy: -102.180 flat angles P-C4'-P energy: -71.043 tors. eta vs tors. theta energy: -153.441 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1787.284044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.284044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.284044 (E_RNA) where: Base-Base interactions energy: -1017.172 where: short stacking energy: -445.463 Base-Backbone interact. energy: -1.182 local terms energy: -471.930007 where: bonds (distance) C4'-P energy: -81.371 bonds (distance) P-C4' energy: -83.275 flat angles C4'-P-C4' energy: -94.291 flat angles P-C4'-P energy: -67.461 tors. eta vs tors. theta energy: -145.533 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1755.905828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.905828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.505828 (E_RNA) where: Base-Base interactions energy: -996.464 where: short stacking energy: -425.510 Base-Backbone interact. energy: 0.342 local terms energy: -475.384583 where: bonds (distance) C4'-P energy: -87.018 bonds (distance) P-C4' energy: -86.684 flat angles C4'-P-C4' energy: -97.255 flat angles P-C4'-P energy: -62.190 tors. eta vs tors. theta energy: -142.237 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1766.112006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.112006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.712006 (E_RNA) where: Base-Base interactions energy: -1021.770 where: short stacking energy: -423.036 Base-Backbone interact. energy: -0.084 local terms energy: -459.858349 where: bonds (distance) C4'-P energy: -87.540 bonds (distance) P-C4' energy: -81.173 flat angles C4'-P-C4' energy: -96.735 flat angles P-C4'-P energy: -53.312 tors. eta vs tors. theta energy: -141.098 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1700.325738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.325738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.125738 (E_RNA) where: Base-Base interactions energy: -976.742 where: short stacking energy: -403.933 Base-Backbone interact. energy: 0.971 local terms energy: -438.354984 where: bonds (distance) C4'-P energy: -77.131 bonds (distance) P-C4' energy: -71.982 flat angles C4'-P-C4' energy: -92.226 flat angles P-C4'-P energy: -59.476 tors. eta vs tors. theta energy: -137.540 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1612.692702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.692702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.492702 (E_RNA) where: Base-Base interactions energy: -915.559 where: short stacking energy: -357.467 Base-Backbone interact. energy: 3.768 local terms energy: -405.702270 where: bonds (distance) C4'-P energy: -71.514 bonds (distance) P-C4' energy: -71.223 flat angles C4'-P-C4' energy: -98.359 flat angles P-C4'-P energy: -43.012 tors. eta vs tors. theta energy: -121.593 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1534.068931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.068931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.268931 (E_RNA) where: Base-Base interactions energy: -843.116 where: short stacking energy: -351.791 Base-Backbone interact. energy: -1.893 local terms energy: -408.259407 where: bonds (distance) C4'-P energy: -72.948 bonds (distance) P-C4' energy: -90.478 flat angles C4'-P-C4' energy: -84.670 flat angles P-C4'-P energy: -50.471 tors. eta vs tors. theta energy: -109.693 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1370.646980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.646980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.446980 (E_RNA) where: Base-Base interactions energy: -726.902 where: short stacking energy: -292.661 Base-Backbone interact. energy: -2.314 local terms energy: -382.231255 where: bonds (distance) C4'-P energy: -83.302 bonds (distance) P-C4' energy: -76.316 flat angles C4'-P-C4' energy: -77.083 flat angles P-C4'-P energy: -48.727 tors. eta vs tors. theta energy: -96.802 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1366.376813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.376813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.376813 (E_RNA) where: Base-Base interactions energy: -754.505 where: short stacking energy: -302.016 Base-Backbone interact. energy: -2.384 local terms energy: -339.487133 where: bonds (distance) C4'-P energy: -78.480 bonds (distance) P-C4' energy: -57.955 flat angles C4'-P-C4' energy: -75.670 flat angles P-C4'-P energy: -38.164 tors. eta vs tors. theta energy: -89.218 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1934.364242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.364242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.964242 (E_RNA) where: Base-Base interactions energy: -1120.457 where: short stacking energy: -491.243 Base-Backbone interact. energy: -1.074 local terms energy: -510.433931 where: bonds (distance) C4'-P energy: -79.545 bonds (distance) P-C4' energy: -94.385 flat angles C4'-P-C4' energy: -106.859 flat angles P-C4'-P energy: -77.121 tors. eta vs tors. theta energy: -152.523 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1862.778490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.778490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.778490 (E_RNA) where: Base-Base interactions energy: -1052.413 where: short stacking energy: -448.691 Base-Backbone interact. energy: -0.208 local terms energy: -504.157515 where: bonds (distance) C4'-P energy: -94.784 bonds (distance) P-C4' energy: -86.410 flat angles C4'-P-C4' energy: -102.980 flat angles P-C4'-P energy: -64.711 tors. eta vs tors. theta energy: -155.272 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1795.159098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.159098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.959098 (E_RNA) where: Base-Base interactions energy: -1016.279 where: short stacking energy: -430.009 Base-Backbone interact. energy: -2.046 local terms energy: -481.634075 where: bonds (distance) C4'-P energy: -91.499 bonds (distance) P-C4' energy: -83.471 flat angles C4'-P-C4' energy: -91.334 flat angles P-C4'-P energy: -70.969 tors. eta vs tors. theta energy: -144.360 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1798.403158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.403158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.803158 (E_RNA) where: Base-Base interactions energy: -1051.753 where: short stacking energy: -437.808 Base-Backbone interact. energy: -0.705 local terms energy: -463.344721 where: bonds (distance) C4'-P energy: -83.929 bonds (distance) P-C4' energy: -69.257 flat angles C4'-P-C4' energy: -104.715 flat angles P-C4'-P energy: -70.338 tors. eta vs tors. theta energy: -135.105 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1749.434764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.434764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.834764 (E_RNA) where: Base-Base interactions energy: -1022.021 where: short stacking energy: -411.802 Base-Backbone interact. energy: 4.709 local terms energy: -440.523143 where: bonds (distance) C4'-P energy: -65.540 bonds (distance) P-C4' energy: -75.794 flat angles C4'-P-C4' energy: -94.640 flat angles P-C4'-P energy: -63.721 tors. eta vs tors. theta energy: -140.828 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1651.749516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.749516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.349516 (E_RNA) where: Base-Base interactions energy: -930.210 where: short stacking energy: -397.656 Base-Backbone interact. energy: -0.201 local terms energy: -418.938494 where: bonds (distance) C4'-P energy: -79.343 bonds (distance) P-C4' energy: -66.882 flat angles C4'-P-C4' energy: -79.950 flat angles P-C4'-P energy: -58.365 tors. eta vs tors. theta energy: -134.399 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1662.226709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.226709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.226709 (E_RNA) where: Base-Base interactions energy: -966.085 where: short stacking energy: -399.770 Base-Backbone interact. energy: 2.419 local terms energy: -419.560232 where: bonds (distance) C4'-P energy: -66.408 bonds (distance) P-C4' energy: -69.388 flat angles C4'-P-C4' energy: -86.589 flat angles P-C4'-P energy: -60.131 tors. eta vs tors. theta energy: -137.044 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1474.966853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.966853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.766853 (E_RNA) where: Base-Base interactions energy: -816.664 where: short stacking energy: -330.286 Base-Backbone interact. energy: 0.087 local terms energy: -372.189451 where: bonds (distance) C4'-P energy: -77.168 bonds (distance) P-C4' energy: -66.725 flat angles C4'-P-C4' energy: -76.303 flat angles P-C4'-P energy: -50.396 tors. eta vs tors. theta energy: -101.598 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1395.967416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.967416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.967416 (E_RNA) where: Base-Base interactions energy: -765.534 where: short stacking energy: -310.689 Base-Backbone interact. energy: 2.118 local terms energy: -380.551604 where: bonds (distance) C4'-P energy: -82.655 bonds (distance) P-C4' energy: -74.039 flat angles C4'-P-C4' energy: -80.642 flat angles P-C4'-P energy: -46.834 tors. eta vs tors. theta energy: -96.381 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1443.699615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.699615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.899615 (E_RNA) where: Base-Base interactions energy: -796.665 where: short stacking energy: -340.386 Base-Backbone interact. energy: -0.250 local terms energy: -365.984750 where: bonds (distance) C4'-P energy: -55.999 bonds (distance) P-C4' energy: -50.504 flat angles C4'-P-C4' energy: -88.651 flat angles P-C4'-P energy: -68.101 tors. eta vs tors. theta energy: -102.729 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1945.140887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.140887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.540887 (E_RNA) where: Base-Base interactions energy: -1126.607 where: short stacking energy: -483.207 Base-Backbone interact. energy: -1.036 local terms energy: -516.897990 where: bonds (distance) C4'-P energy: -93.972 bonds (distance) P-C4' energy: -93.177 flat angles C4'-P-C4' energy: -104.055 flat angles P-C4'-P energy: -69.692 tors. eta vs tors. theta energy: -156.002 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1874.313706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.313706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.713706 (E_RNA) where: Base-Base interactions energy: -1070.703 where: short stacking energy: -452.093 Base-Backbone interact. energy: -0.691 local terms energy: -502.319569 where: bonds (distance) C4'-P energy: -89.059 bonds (distance) P-C4' energy: -90.879 flat angles C4'-P-C4' energy: -98.600 flat angles P-C4'-P energy: -67.717 tors. eta vs tors. theta energy: -156.065 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1824.899151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.899151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.699151 (E_RNA) where: Base-Base interactions energy: -1040.682 where: short stacking energy: -434.484 Base-Backbone interact. energy: 1.369 local terms energy: -499.386107 where: bonds (distance) C4'-P energy: -81.762 bonds (distance) P-C4' energy: -80.575 flat angles C4'-P-C4' energy: -107.502 flat angles P-C4'-P energy: -79.043 tors. eta vs tors. theta energy: -150.504 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1788.750423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.750423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.350423 (E_RNA) where: Base-Base interactions energy: -1042.496 where: short stacking energy: -408.196 Base-Backbone interact. energy: -2.503 local terms energy: -468.351980 where: bonds (distance) C4'-P energy: -85.250 bonds (distance) P-C4' energy: -83.289 flat angles C4'-P-C4' energy: -90.417 flat angles P-C4'-P energy: -70.006 tors. eta vs tors. theta energy: -139.390 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1719.705915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.705915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.305915 (E_RNA) where: Base-Base interactions energy: -1008.278 where: short stacking energy: -414.767 Base-Backbone interact. energy: 0.239 local terms energy: -436.266830 where: bonds (distance) C4'-P energy: -78.682 bonds (distance) P-C4' energy: -84.296 flat angles C4'-P-C4' energy: -81.901 flat angles P-C4'-P energy: -48.941 tors. eta vs tors. theta energy: -142.447 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1635.677662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.677662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.077662 (E_RNA) where: Base-Base interactions energy: -929.493 where: short stacking energy: -394.918 Base-Backbone interact. energy: -0.750 local terms energy: -422.834213 where: bonds (distance) C4'-P energy: -81.876 bonds (distance) P-C4' energy: -77.295 flat angles C4'-P-C4' energy: -89.464 flat angles P-C4'-P energy: -57.738 tors. eta vs tors. theta energy: -116.462 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1666.527035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.527035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.927035 (E_RNA) where: Base-Base interactions energy: -963.082 where: short stacking energy: -391.338 Base-Backbone interact. energy: -1.334 local terms energy: -419.510350 where: bonds (distance) C4'-P energy: -69.177 bonds (distance) P-C4' energy: -72.317 flat angles C4'-P-C4' energy: -103.909 flat angles P-C4'-P energy: -46.592 tors. eta vs tors. theta energy: -127.515 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1505.407687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.407687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.007687 (E_RNA) where: Base-Base interactions energy: -847.851 where: short stacking energy: -325.310 Base-Backbone interact. energy: -0.911 local terms energy: -381.244861 where: bonds (distance) C4'-P energy: -50.105 bonds (distance) P-C4' energy: -74.037 flat angles C4'-P-C4' energy: -86.023 flat angles P-C4'-P energy: -55.966 tors. eta vs tors. theta energy: -115.114 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1519.872561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.872561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.872561 (E_RNA) where: Base-Base interactions energy: -859.445 where: short stacking energy: -361.265 Base-Backbone interact. energy: 0.457 local terms energy: -372.884806 where: bonds (distance) C4'-P energy: -67.597 bonds (distance) P-C4' energy: -65.632 flat angles C4'-P-C4' energy: -82.130 flat angles P-C4'-P energy: -44.078 tors. eta vs tors. theta energy: -113.448 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1337.253917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.253917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.053917 (E_RNA) where: Base-Base interactions energy: -743.573 where: short stacking energy: -294.162 Base-Backbone interact. energy: 2.281 local terms energy: -327.761951 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -60.896 flat angles C4'-P-C4' energy: -80.187 flat angles P-C4'-P energy: -49.482 tors. eta vs tors. theta energy: -95.556 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1941.229252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.229252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.229252 (E_RNA) where: Base-Base interactions energy: -1107.322 where: short stacking energy: -473.810 Base-Backbone interact. energy: -1.610 local terms energy: -526.298106 where: bonds (distance) C4'-P energy: -97.378 bonds (distance) P-C4' energy: -90.931 flat angles C4'-P-C4' energy: -107.366 flat angles P-C4'-P energy: -72.858 tors. eta vs tors. theta energy: -157.765 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1861.744209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.744209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.944209 (E_RNA) where: Base-Base interactions energy: -1091.711 where: short stacking energy: -457.524 Base-Backbone interact. energy: -1.872 local terms energy: -478.361248 where: bonds (distance) C4'-P energy: -90.196 bonds (distance) P-C4' energy: -75.016 flat angles C4'-P-C4' energy: -98.648 flat angles P-C4'-P energy: -62.934 tors. eta vs tors. theta energy: -151.567 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1827.334324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.334324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.934324 (E_RNA) where: Base-Base interactions energy: -1051.463 where: short stacking energy: -433.843 Base-Backbone interact. energy: -3.790 local terms energy: -478.681586 where: bonds (distance) C4'-P energy: -83.862 bonds (distance) P-C4' energy: -91.640 flat angles C4'-P-C4' energy: -101.533 flat angles P-C4'-P energy: -53.063 tors. eta vs tors. theta energy: -148.583 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1771.956434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.956434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.356434 (E_RNA) where: Base-Base interactions energy: -1035.545 where: short stacking energy: -449.984 Base-Backbone interact. energy: -0.966 local terms energy: -461.845445 where: bonds (distance) C4'-P energy: -80.678 bonds (distance) P-C4' energy: -64.629 flat angles C4'-P-C4' energy: -103.792 flat angles P-C4'-P energy: -64.288 tors. eta vs tors. theta energy: -148.460 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1737.416979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.416979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.616979 (E_RNA) where: Base-Base interactions energy: -1013.325 where: short stacking energy: -409.684 Base-Backbone interact. energy: 0.537 local terms energy: -443.829489 where: bonds (distance) C4'-P energy: -68.613 bonds (distance) P-C4' energy: -82.457 flat angles C4'-P-C4' energy: -94.200 flat angles P-C4'-P energy: -64.463 tors. eta vs tors. theta energy: -134.097 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1680.702039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.702039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.902039 (E_RNA) where: Base-Base interactions energy: -962.022 where: short stacking energy: -394.343 Base-Backbone interact. energy: -1.740 local terms energy: -427.140103 where: bonds (distance) C4'-P energy: -68.875 bonds (distance) P-C4' energy: -69.069 flat angles C4'-P-C4' energy: -95.999 flat angles P-C4'-P energy: -61.720 tors. eta vs tors. theta energy: -131.477 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1576.517657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.517657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.717657 (E_RNA) where: Base-Base interactions energy: -902.364 where: short stacking energy: -376.662 Base-Backbone interact. energy: 0.011 local terms energy: -411.364481 where: bonds (distance) C4'-P energy: -81.824 bonds (distance) P-C4' energy: -66.550 flat angles C4'-P-C4' energy: -88.648 flat angles P-C4'-P energy: -59.244 tors. eta vs tors. theta energy: -115.099 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1530.700232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.700232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.700232 (E_RNA) where: Base-Base interactions energy: -870.420 where: short stacking energy: -349.822 Base-Backbone interact. energy: 2.547 local terms energy: -401.827210 where: bonds (distance) C4'-P energy: -67.934 bonds (distance) P-C4' energy: -65.756 flat angles C4'-P-C4' energy: -89.294 flat angles P-C4'-P energy: -58.739 tors. eta vs tors. theta energy: -120.105 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1469.686392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.686392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.686392 (E_RNA) where: Base-Base interactions energy: -808.943 where: short stacking energy: -300.483 Base-Backbone interact. energy: 0.939 local terms energy: -373.681841 where: bonds (distance) C4'-P energy: -64.515 bonds (distance) P-C4' energy: -67.129 flat angles C4'-P-C4' energy: -88.415 flat angles P-C4'-P energy: -52.543 tors. eta vs tors. theta energy: -101.079 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1345.627455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.627455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.227455 (E_RNA) where: Base-Base interactions energy: -741.194 where: short stacking energy: -278.340 Base-Backbone interact. energy: 4.464 local terms energy: -342.496996 where: bonds (distance) C4'-P energy: -69.779 bonds (distance) P-C4' energy: -71.196 flat angles C4'-P-C4' energy: -74.170 flat angles P-C4'-P energy: -55.098 tors. eta vs tors. theta energy: -72.254 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1931.555484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.555484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.755484 (E_RNA) where: Base-Base interactions energy: -1136.134 where: short stacking energy: -486.900 Base-Backbone interact. energy: -0.785 local terms energy: -495.836378 where: bonds (distance) C4'-P energy: -87.228 bonds (distance) P-C4' energy: -82.774 flat angles C4'-P-C4' energy: -101.500 flat angles P-C4'-P energy: -68.618 tors. eta vs tors. theta energy: -155.716 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1876.342773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.342773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.142773 (E_RNA) where: Base-Base interactions energy: -1082.965 where: short stacking energy: -447.814 Base-Backbone interact. energy: -0.806 local terms energy: -506.371176 where: bonds (distance) C4'-P energy: -90.737 bonds (distance) P-C4' energy: -90.523 flat angles C4'-P-C4' energy: -102.690 flat angles P-C4'-P energy: -69.984 tors. eta vs tors. theta energy: -152.437 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1842.648973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.648973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.848973 (E_RNA) where: Base-Base interactions energy: -1061.402 where: short stacking energy: -448.046 Base-Backbone interact. energy: -0.963 local terms energy: -490.483412 where: bonds (distance) C4'-P energy: -82.529 bonds (distance) P-C4' energy: -87.602 flat angles C4'-P-C4' energy: -103.506 flat angles P-C4'-P energy: -68.377 tors. eta vs tors. theta energy: -148.469 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1780.535508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.535508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.535508 (E_RNA) where: Base-Base interactions energy: -1040.539 where: short stacking energy: -450.012 Base-Backbone interact. energy: -0.316 local terms energy: -460.680249 where: bonds (distance) C4'-P energy: -71.493 bonds (distance) P-C4' energy: -78.799 flat angles C4'-P-C4' energy: -99.819 flat angles P-C4'-P energy: -62.417 tors. eta vs tors. theta energy: -148.151 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1746.755132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.755132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.755132 (E_RNA) where: Base-Base interactions energy: -998.945 where: short stacking energy: -414.001 Base-Backbone interact. energy: -0.392 local terms energy: -468.418476 where: bonds (distance) C4'-P energy: -78.413 bonds (distance) P-C4' energy: -75.138 flat angles C4'-P-C4' energy: -95.944 flat angles P-C4'-P energy: -75.282 tors. eta vs tors. theta energy: -143.642 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1686.796847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.796847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.996847 (E_RNA) where: Base-Base interactions energy: -980.473 where: short stacking energy: -398.159 Base-Backbone interact. energy: -2.180 local terms energy: -432.343890 where: bonds (distance) C4'-P energy: -67.256 bonds (distance) P-C4' energy: -82.495 flat angles C4'-P-C4' energy: -88.264 flat angles P-C4'-P energy: -56.866 tors. eta vs tors. theta energy: -137.463 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1579.843043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.843043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.643043 (E_RNA) where: Base-Base interactions energy: -905.118 where: short stacking energy: -381.579 Base-Backbone interact. energy: -2.012 local terms energy: -395.512919 where: bonds (distance) C4'-P energy: -72.196 bonds (distance) P-C4' energy: -66.966 flat angles C4'-P-C4' energy: -98.732 flat angles P-C4'-P energy: -43.014 tors. eta vs tors. theta energy: -114.604 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1568.869826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.869826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.469826 (E_RNA) where: Base-Base interactions energy: -890.819 where: short stacking energy: -368.337 Base-Backbone interact. energy: -0.270 local terms energy: -402.380458 where: bonds (distance) C4'-P energy: -73.896 bonds (distance) P-C4' energy: -74.878 flat angles C4'-P-C4' energy: -82.837 flat angles P-C4'-P energy: -51.560 tors. eta vs tors. theta energy: -119.210 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1386.738691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.738691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.338691 (E_RNA) where: Base-Base interactions energy: -746.353 where: short stacking energy: -301.955 Base-Backbone interact. energy: -4.194 local terms energy: -369.792020 where: bonds (distance) C4'-P energy: -75.440 bonds (distance) P-C4' energy: -69.633 flat angles C4'-P-C4' energy: -85.781 flat angles P-C4'-P energy: -44.399 tors. eta vs tors. theta energy: -94.539 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1421.655135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.655135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.055135 (E_RNA) where: Base-Base interactions energy: -798.806 where: short stacking energy: -313.445 Base-Backbone interact. energy: -1.549 local terms energy: -356.700140 where: bonds (distance) C4'-P energy: -63.657 bonds (distance) P-C4' energy: -55.734 flat angles C4'-P-C4' energy: -86.287 flat angles P-C4'-P energy: -51.190 tors. eta vs tors. theta energy: -99.833 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1923.583058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.583058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.183058 (E_RNA) where: Base-Base interactions energy: -1096.453 where: short stacking energy: -481.157 Base-Backbone interact. energy: -1.025 local terms energy: -514.704795 where: bonds (distance) C4'-P energy: -91.001 bonds (distance) P-C4' energy: -88.581 flat angles C4'-P-C4' energy: -102.245 flat angles P-C4'-P energy: -74.787 tors. eta vs tors. theta energy: -158.092 Dist. restrs. and SS energy: -311.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1893.328964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.328964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.928965 (E_RNA) where: Base-Base interactions energy: -1085.420 where: short stacking energy: -470.568 Base-Backbone interact. energy: -0.515 local terms energy: -504.993808 where: bonds (distance) C4'-P energy: -96.771 bonds (distance) P-C4' energy: -82.884 flat angles C4'-P-C4' energy: -103.531 flat angles P-C4'-P energy: -72.086 tors. eta vs tors. theta energy: -149.721 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1820.171374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.171374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.771374 (E_RNA) where: Base-Base interactions energy: -1044.370 where: short stacking energy: -455.456 Base-Backbone interact. energy: -1.535 local terms energy: -480.866068 where: bonds (distance) C4'-P energy: -85.809 bonds (distance) P-C4' energy: -88.652 flat angles C4'-P-C4' energy: -91.015 flat angles P-C4'-P energy: -67.280 tors. eta vs tors. theta energy: -148.109 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1772.467686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.467686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.067686 (E_RNA) where: Base-Base interactions energy: -1021.803 where: short stacking energy: -415.220 Base-Backbone interact. energy: -1.140 local terms energy: -483.125106 where: bonds (distance) C4'-P energy: -76.735 bonds (distance) P-C4' energy: -90.872 flat angles C4'-P-C4' energy: -103.798 flat angles P-C4'-P energy: -73.413 tors. eta vs tors. theta energy: -138.307 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1739.277074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.277074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.877074 (E_RNA) where: Base-Base interactions energy: -1008.212 where: short stacking energy: -421.945 Base-Backbone interact. energy: 5.700 local terms energy: -434.365392 where: bonds (distance) C4'-P energy: -66.268 bonds (distance) P-C4' energy: -69.209 flat angles C4'-P-C4' energy: -93.546 flat angles P-C4'-P energy: -64.204 tors. eta vs tors. theta energy: -141.137 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1686.033442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.033442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.833442 (E_RNA) where: Base-Base interactions energy: -985.522 where: short stacking energy: -403.378 Base-Backbone interact. energy: -1.113 local terms energy: -431.198543 where: bonds (distance) C4'-P energy: -81.005 bonds (distance) P-C4' energy: -77.260 flat angles C4'-P-C4' energy: -86.734 flat angles P-C4'-P energy: -54.084 tors. eta vs tors. theta energy: -132.115 Dist. restrs. and SS energy: -268.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1565.341884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.341884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.541884 (E_RNA) where: Base-Base interactions energy: -896.506 where: short stacking energy: -361.675 Base-Backbone interact. energy: -1.101 local terms energy: -395.934935 where: bonds (distance) C4'-P energy: -63.701 bonds (distance) P-C4' energy: -66.252 flat angles C4'-P-C4' energy: -92.624 flat angles P-C4'-P energy: -53.116 tors. eta vs tors. theta energy: -120.243 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1542.507828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.507828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.307828 (E_RNA) where: Base-Base interactions energy: -871.093 where: short stacking energy: -353.504 Base-Backbone interact. energy: 0.480 local terms energy: -385.694942 where: bonds (distance) C4'-P energy: -71.235 bonds (distance) P-C4' energy: -66.494 flat angles C4'-P-C4' energy: -78.479 flat angles P-C4'-P energy: -56.049 tors. eta vs tors. theta energy: -113.438 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1406.119330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.119330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.919330 (E_RNA) where: Base-Base interactions energy: -763.694 where: short stacking energy: -295.110 Base-Backbone interact. energy: -1.409 local terms energy: -363.816566 where: bonds (distance) C4'-P energy: -66.411 bonds (distance) P-C4' energy: -76.007 flat angles C4'-P-C4' energy: -89.882 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -93.669 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1417.490584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.490584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.890584 (E_RNA) where: Base-Base interactions energy: -760.871 where: short stacking energy: -289.510 Base-Backbone interact. energy: 0.335 local terms energy: -383.354837 where: bonds (distance) C4'-P energy: -78.712 bonds (distance) P-C4' energy: -68.527 flat angles C4'-P-C4' energy: -85.431 flat angles P-C4'-P energy: -56.526 tors. eta vs tors. theta energy: -94.159 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1930.194235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.194235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.394235 (E_RNA) where: Base-Base interactions energy: -1115.164 where: short stacking energy: -469.441 Base-Backbone interact. energy: 0.344 local terms energy: -507.574488 where: bonds (distance) C4'-P energy: -81.397 bonds (distance) P-C4' energy: -85.839 flat angles C4'-P-C4' energy: -106.409 flat angles P-C4'-P energy: -72.926 tors. eta vs tors. theta energy: -161.003 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1894.352375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.352375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.152375 (E_RNA) where: Base-Base interactions energy: -1089.234 where: short stacking energy: -459.781 Base-Backbone interact. energy: -0.175 local terms energy: -491.743691 where: bonds (distance) C4'-P energy: -82.720 bonds (distance) P-C4' energy: -87.347 flat angles C4'-P-C4' energy: -96.365 flat angles P-C4'-P energy: -73.856 tors. eta vs tors. theta energy: -151.456 Dist. restrs. and SS energy: -313.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1826.821301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.821301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.021301 (E_RNA) where: Base-Base interactions energy: -1056.812 where: short stacking energy: -442.760 Base-Backbone interact. energy: 0.680 local terms energy: -462.889392 where: bonds (distance) C4'-P energy: -78.804 bonds (distance) P-C4' energy: -76.183 flat angles C4'-P-C4' energy: -105.124 flat angles P-C4'-P energy: -55.388 tors. eta vs tors. theta energy: -147.391 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1786.795106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.795106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.395106 (E_RNA) where: Base-Base interactions energy: -1022.495 where: short stacking energy: -437.674 Base-Backbone interact. energy: -0.354 local terms energy: -470.545619 where: bonds (distance) C4'-P energy: -67.944 bonds (distance) P-C4' energy: -90.936 flat angles C4'-P-C4' energy: -98.348 flat angles P-C4'-P energy: -67.658 tors. eta vs tors. theta energy: -145.659 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1764.673835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.673835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.273835 (E_RNA) where: Base-Base interactions energy: -996.669 where: short stacking energy: -405.033 Base-Backbone interact. energy: -0.906 local terms energy: -464.698619 where: bonds (distance) C4'-P energy: -81.022 bonds (distance) P-C4' energy: -90.683 flat angles C4'-P-C4' energy: -95.676 flat angles P-C4'-P energy: -56.992 tors. eta vs tors. theta energy: -140.325 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1671.970792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.970792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.970792 (E_RNA) where: Base-Base interactions energy: -964.601 where: short stacking energy: -388.140 Base-Backbone interact. energy: -1.205 local terms energy: -418.165137 where: bonds (distance) C4'-P energy: -72.688 bonds (distance) P-C4' energy: -70.915 flat angles C4'-P-C4' energy: -86.989 flat angles P-C4'-P energy: -56.071 tors. eta vs tors. theta energy: -131.503 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1617.722908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.722908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.122908 (E_RNA) where: Base-Base interactions energy: -886.199 where: short stacking energy: -355.588 Base-Backbone interact. energy: -1.164 local terms energy: -447.759396 where: bonds (distance) C4'-P energy: -93.663 bonds (distance) P-C4' energy: -73.084 flat angles C4'-P-C4' energy: -92.530 flat angles P-C4'-P energy: -61.099 tors. eta vs tors. theta energy: -127.383 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1530.747184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.747184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.147184 (E_RNA) where: Base-Base interactions energy: -860.981 where: short stacking energy: -367.337 Base-Backbone interact. energy: -1.094 local terms energy: -386.072341 where: bonds (distance) C4'-P energy: -69.272 bonds (distance) P-C4' energy: -58.497 flat angles C4'-P-C4' energy: -82.067 flat angles P-C4'-P energy: -54.015 tors. eta vs tors. theta energy: -122.221 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1405.986749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.986749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.986749 (E_RNA) where: Base-Base interactions energy: -800.568 where: short stacking energy: -316.523 Base-Backbone interact. energy: -1.695 local terms energy: -342.724499 where: bonds (distance) C4'-P energy: -61.700 bonds (distance) P-C4' energy: -85.414 flat angles C4'-P-C4' energy: -66.480 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -97.664 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1343.938232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.938232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.738232 (E_RNA) where: Base-Base interactions energy: -735.530 where: short stacking energy: -295.824 Base-Backbone interact. energy: -1.379 local terms energy: -347.828829 where: bonds (distance) C4'-P energy: -65.702 bonds (distance) P-C4' energy: -82.230 flat angles C4'-P-C4' energy: -71.400 flat angles P-C4'-P energy: -40.536 tors. eta vs tors. theta energy: -87.961 Dist. restrs. and SS energy: -259.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1931.837263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.837263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.837263 (E_RNA) where: Base-Base interactions energy: -1130.012 where: short stacking energy: -478.397 Base-Backbone interact. energy: -1.575 local terms energy: -512.250110 where: bonds (distance) C4'-P energy: -82.486 bonds (distance) P-C4' energy: -84.867 flat angles C4'-P-C4' energy: -105.061 flat angles P-C4'-P energy: -71.710 tors. eta vs tors. theta energy: -168.126 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1880.180978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.180978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.180978 (E_RNA) where: Base-Base interactions energy: -1065.232 where: short stacking energy: -464.423 Base-Backbone interact. energy: -0.795 local terms energy: -508.153987 where: bonds (distance) C4'-P energy: -93.913 bonds (distance) P-C4' energy: -84.491 flat angles C4'-P-C4' energy: -103.811 flat angles P-C4'-P energy: -67.014 tors. eta vs tors. theta energy: -158.926 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1843.734897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.734897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.534897 (E_RNA) where: Base-Base interactions energy: -1041.574 where: short stacking energy: -432.726 Base-Backbone interact. energy: -2.278 local terms energy: -504.682876 where: bonds (distance) C4'-P energy: -97.606 bonds (distance) P-C4' energy: -89.672 flat angles C4'-P-C4' energy: -101.653 flat angles P-C4'-P energy: -68.697 tors. eta vs tors. theta energy: -147.055 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1765.279901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.279901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.679901 (E_RNA) where: Base-Base interactions energy: -1013.918 where: short stacking energy: -418.184 Base-Backbone interact. energy: 0.324 local terms energy: -451.086514 where: bonds (distance) C4'-P energy: -71.034 bonds (distance) P-C4' energy: -82.334 flat angles C4'-P-C4' energy: -91.162 flat angles P-C4'-P energy: -69.114 tors. eta vs tors. theta energy: -137.442 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1742.317050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.317050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.517050 (E_RNA) where: Base-Base interactions energy: -988.483 where: short stacking energy: -413.790 Base-Backbone interact. energy: -1.068 local terms energy: -453.966018 where: bonds (distance) C4'-P energy: -81.086 bonds (distance) P-C4' energy: -84.348 flat angles C4'-P-C4' energy: -94.990 flat angles P-C4'-P energy: -54.682 tors. eta vs tors. theta energy: -138.860 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1691.796153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.796153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.596153 (E_RNA) where: Base-Base interactions energy: -958.429 where: short stacking energy: -392.591 Base-Backbone interact. energy: -0.615 local terms energy: -437.551990 where: bonds (distance) C4'-P energy: -79.492 bonds (distance) P-C4' energy: -79.297 flat angles C4'-P-C4' energy: -95.769 flat angles P-C4'-P energy: -61.292 tors. eta vs tors. theta energy: -121.702 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1622.753054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.753054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.953054 (E_RNA) where: Base-Base interactions energy: -923.907 where: short stacking energy: -389.241 Base-Backbone interact. energy: -0.842 local terms energy: -399.203779 where: bonds (distance) C4'-P energy: -76.727 bonds (distance) P-C4' energy: -63.904 flat angles C4'-P-C4' energy: -79.126 flat angles P-C4'-P energy: -55.315 tors. eta vs tors. theta energy: -124.132 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1509.469420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.469420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.869420 (E_RNA) where: Base-Base interactions energy: -835.308 where: short stacking energy: -340.627 Base-Backbone interact. energy: -1.119 local terms energy: -408.442415 where: bonds (distance) C4'-P energy: -67.900 bonds (distance) P-C4' energy: -78.323 flat angles C4'-P-C4' energy: -94.200 flat angles P-C4'-P energy: -65.523 tors. eta vs tors. theta energy: -102.497 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -1428.822903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.822903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.022903 (E_RNA) where: Base-Base interactions energy: -789.366 where: short stacking energy: -294.410 Base-Backbone interact. energy: -0.027 local terms energy: -367.629331 where: bonds (distance) C4'-P energy: -76.517 bonds (distance) P-C4' energy: -64.921 flat angles C4'-P-C4' energy: -82.183 flat angles P-C4'-P energy: -54.689 tors. eta vs tors. theta energy: -89.319 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1347.601847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.601847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.801847 (E_RNA) where: Base-Base interactions energy: -733.040 where: short stacking energy: -282.660 Base-Backbone interact. energy: 1.101 local terms energy: -343.862971 where: bonds (distance) C4'-P energy: -64.235 bonds (distance) P-C4' energy: -71.914 flat angles C4'-P-C4' energy: -70.529 flat angles P-C4'-P energy: -40.061 tors. eta vs tors. theta energy: -97.124 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1924.149653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.149653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.149653 (E_RNA) where: Base-Base interactions energy: -1091.932 where: short stacking energy: -483.467 Base-Backbone interact. energy: -1.496 local terms energy: -515.722468 where: bonds (distance) C4'-P energy: -96.304 bonds (distance) P-C4' energy: -94.907 flat angles C4'-P-C4' energy: -105.128 flat angles P-C4'-P energy: -58.575 tors. eta vs tors. theta energy: -160.808 Dist. restrs. and SS energy: -315.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1899.949783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.949783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.549783 (E_RNA) where: Base-Base interactions energy: -1101.066 where: short stacking energy: -471.870 Base-Backbone interact. energy: 1.183 local terms energy: -506.667013 where: bonds (distance) C4'-P energy: -80.781 bonds (distance) P-C4' energy: -94.320 flat angles C4'-P-C4' energy: -100.885 flat angles P-C4'-P energy: -73.867 tors. eta vs tors. theta energy: -156.814 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1820.189255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.189255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.589255 (E_RNA) where: Base-Base interactions energy: -1030.164 where: short stacking energy: -421.881 Base-Backbone interact. energy: 0.408 local terms energy: -489.832967 where: bonds (distance) C4'-P energy: -89.095 bonds (distance) P-C4' energy: -85.199 flat angles C4'-P-C4' energy: -92.266 flat angles P-C4'-P energy: -73.458 tors. eta vs tors. theta energy: -149.815 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1765.159341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.159341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.759341 (E_RNA) where: Base-Base interactions energy: -1039.625 where: short stacking energy: -425.632 Base-Backbone interact. energy: -0.012 local terms energy: -441.122388 where: bonds (distance) C4'-P energy: -76.592 bonds (distance) P-C4' energy: -73.242 flat angles C4'-P-C4' energy: -82.758 flat angles P-C4'-P energy: -66.632 tors. eta vs tors. theta energy: -141.899 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1763.978064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.978064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.378064 (E_RNA) where: Base-Base interactions energy: -1045.584 where: short stacking energy: -437.728 Base-Backbone interact. energy: -0.583 local terms energy: -444.210697 where: bonds (distance) C4'-P energy: -84.314 bonds (distance) P-C4' energy: -86.849 flat angles C4'-P-C4' energy: -85.392 flat angles P-C4'-P energy: -47.701 tors. eta vs tors. theta energy: -139.954 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1698.377460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.377460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.577460 (E_RNA) where: Base-Base interactions energy: -954.329 where: short stacking energy: -395.796 Base-Backbone interact. energy: -1.748 local terms energy: -461.500279 where: bonds (distance) C4'-P energy: -79.282 bonds (distance) P-C4' energy: -95.941 flat angles C4'-P-C4' energy: -92.331 flat angles P-C4'-P energy: -57.942 tors. eta vs tors. theta energy: -136.004 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1635.580991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.580991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.580991 (E_RNA) where: Base-Base interactions energy: -941.263 where: short stacking energy: -407.366 Base-Backbone interact. energy: -0.784 local terms energy: -414.534261 where: bonds (distance) C4'-P energy: -59.010 bonds (distance) P-C4' energy: -74.906 flat angles C4'-P-C4' energy: -94.842 flat angles P-C4'-P energy: -57.599 tors. eta vs tors. theta energy: -128.178 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1524.233367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.233367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.033367 (E_RNA) where: Base-Base interactions energy: -857.205 where: short stacking energy: -359.569 Base-Backbone interact. energy: 0.164 local terms energy: -389.993033 where: bonds (distance) C4'-P energy: -74.413 bonds (distance) P-C4' energy: -62.264 flat angles C4'-P-C4' energy: -96.352 flat angles P-C4'-P energy: -42.062 tors. eta vs tors. theta energy: -114.902 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -1363.324738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.324738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.724738 (E_RNA) where: Base-Base interactions energy: -746.063 where: short stacking energy: -282.357 Base-Backbone interact. energy: 3.581 local terms energy: -347.241981 where: bonds (distance) C4'-P energy: -52.644 bonds (distance) P-C4' energy: -88.896 flat angles C4'-P-C4' energy: -71.845 flat angles P-C4'-P energy: -52.247 tors. eta vs tors. theta energy: -81.610 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1329.287503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.287503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.687503 (E_RNA) where: Base-Base interactions energy: -719.808 where: short stacking energy: -302.723 Base-Backbone interact. energy: 0.333 local terms energy: -345.212754 where: bonds (distance) C4'-P energy: -68.570 bonds (distance) P-C4' energy: -69.825 flat angles C4'-P-C4' energy: -71.635 flat angles P-C4'-P energy: -47.719 tors. eta vs tors. theta energy: -87.463 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1924.248524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.248524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.648524 (E_RNA) where: Base-Base interactions energy: -1088.461 where: short stacking energy: -474.935 Base-Backbone interact. energy: -0.536 local terms energy: -525.651625 where: bonds (distance) C4'-P energy: -94.304 bonds (distance) P-C4' energy: -93.030 flat angles C4'-P-C4' energy: -105.737 flat angles P-C4'-P energy: -71.264 tors. eta vs tors. theta energy: -161.316 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1900.074164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.074164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.474164 (E_RNA) where: Base-Base interactions energy: -1089.207 where: short stacking energy: -472.109 Base-Backbone interact. energy: -0.443 local terms energy: -518.825039 where: bonds (distance) C4'-P energy: -90.645 bonds (distance) P-C4' energy: -92.441 flat angles C4'-P-C4' energy: -102.896 flat angles P-C4'-P energy: -69.863 tors. eta vs tors. theta energy: -162.980 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1846.065291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.065291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.865291 (E_RNA) where: Base-Base interactions energy: -1069.064 where: short stacking energy: -445.992 Base-Backbone interact. energy: 0.427 local terms energy: -482.228895 where: bonds (distance) C4'-P energy: -85.751 bonds (distance) P-C4' energy: -91.962 flat angles C4'-P-C4' energy: -99.098 flat angles P-C4'-P energy: -60.837 tors. eta vs tors. theta energy: -144.581 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1801.060674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.060674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.260674 (E_RNA) where: Base-Base interactions energy: -1033.320 where: short stacking energy: -439.415 Base-Backbone interact. energy: -1.541 local terms energy: -485.399100 where: bonds (distance) C4'-P energy: -84.976 bonds (distance) P-C4' energy: -78.668 flat angles C4'-P-C4' energy: -101.607 flat angles P-C4'-P energy: -71.359 tors. eta vs tors. theta energy: -148.789 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1721.064873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.064873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.264873 (E_RNA) where: Base-Base interactions energy: -1013.693 where: short stacking energy: -437.309 Base-Backbone interact. energy: 5.302 local terms energy: -440.873891 where: bonds (distance) C4'-P energy: -57.273 bonds (distance) P-C4' energy: -89.722 flat angles C4'-P-C4' energy: -87.271 flat angles P-C4'-P energy: -63.459 tors. eta vs tors. theta energy: -143.148 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1744.580609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.580609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.980609 (E_RNA) where: Base-Base interactions energy: -1020.163 where: short stacking energy: -408.813 Base-Backbone interact. energy: 7.407 local terms energy: -440.224448 where: bonds (distance) C4'-P energy: -62.386 bonds (distance) P-C4' energy: -75.685 flat angles C4'-P-C4' energy: -103.388 flat angles P-C4'-P energy: -56.314 tors. eta vs tors. theta energy: -142.451 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1614.690300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.690300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.690300 (E_RNA) where: Base-Base interactions energy: -886.225 where: short stacking energy: -377.833 Base-Backbone interact. energy: -0.506 local terms energy: -439.958591 where: bonds (distance) C4'-P energy: -87.528 bonds (distance) P-C4' energy: -73.075 flat angles C4'-P-C4' energy: -95.686 flat angles P-C4'-P energy: -52.111 tors. eta vs tors. theta energy: -131.558 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1474.201613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.201613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.001613 (E_RNA) where: Base-Base interactions energy: -799.643 where: short stacking energy: -339.009 Base-Backbone interact. energy: -0.958 local terms energy: -396.400504 where: bonds (distance) C4'-P energy: -76.461 bonds (distance) P-C4' energy: -74.157 flat angles C4'-P-C4' energy: -80.133 flat angles P-C4'-P energy: -50.621 tors. eta vs tors. theta energy: -115.029 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1287.231670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.231670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.631670 (E_RNA) where: Base-Base interactions energy: -677.968 where: short stacking energy: -274.956 Base-Backbone interact. energy: -2.123 local terms energy: -351.541348 where: bonds (distance) C4'-P energy: -59.995 bonds (distance) P-C4' energy: -66.583 flat angles C4'-P-C4' energy: -82.260 flat angles P-C4'-P energy: -52.663 tors. eta vs tors. theta energy: -90.040 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1301.853794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.853794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.453794 (E_RNA) where: Base-Base interactions energy: -724.797 where: short stacking energy: -293.949 Base-Backbone interact. energy: 8.316 local terms energy: -318.973044 where: bonds (distance) C4'-P energy: -67.226 bonds (distance) P-C4' energy: -65.448 flat angles C4'-P-C4' energy: -70.055 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -81.712 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1940.883078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.883078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.083078 (E_RNA) where: Base-Base interactions energy: -1117.025 where: short stacking energy: -469.568 Base-Backbone interact. energy: -1.238 local terms energy: -514.819742 where: bonds (distance) C4'-P energy: -84.550 bonds (distance) P-C4' energy: -91.901 flat angles C4'-P-C4' energy: -104.676 flat angles P-C4'-P energy: -75.172 tors. eta vs tors. theta energy: -158.520 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1901.037157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.037157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.437157 (E_RNA) where: Base-Base interactions energy: -1116.760 where: short stacking energy: -488.654 Base-Backbone interact. energy: -0.750 local terms energy: -482.926966 where: bonds (distance) C4'-P energy: -74.226 bonds (distance) P-C4' energy: -75.650 flat angles C4'-P-C4' energy: -102.044 flat angles P-C4'-P energy: -68.000 tors. eta vs tors. theta energy: -163.007 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1816.781382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.781382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.781382 (E_RNA) where: Base-Base interactions energy: -1035.231 where: short stacking energy: -434.760 Base-Backbone interact. energy: -1.317 local terms energy: -483.232649 where: bonds (distance) C4'-P energy: -87.527 bonds (distance) P-C4' energy: -89.512 flat angles C4'-P-C4' energy: -95.562 flat angles P-C4'-P energy: -69.494 tors. eta vs tors. theta energy: -141.138 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1781.785966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.785966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.985966 (E_RNA) where: Base-Base interactions energy: -1028.857 where: short stacking energy: -432.974 Base-Backbone interact. energy: -0.922 local terms energy: -462.206747 where: bonds (distance) C4'-P energy: -72.440 bonds (distance) P-C4' energy: -92.245 flat angles C4'-P-C4' energy: -97.640 flat angles P-C4'-P energy: -60.418 tors. eta vs tors. theta energy: -139.463 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1725.044782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.044782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.644782 (E_RNA) where: Base-Base interactions energy: -988.832 where: short stacking energy: -371.624 Base-Backbone interact. energy: -2.284 local terms energy: -458.528520 where: bonds (distance) C4'-P energy: -75.486 bonds (distance) P-C4' energy: -90.254 flat angles C4'-P-C4' energy: -98.681 flat angles P-C4'-P energy: -62.478 tors. eta vs tors. theta energy: -131.630 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1735.289290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.289290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.089290 (E_RNA) where: Base-Base interactions energy: -988.832 where: short stacking energy: -406.086 Base-Backbone interact. energy: 0.539 local terms energy: -460.796787 where: bonds (distance) C4'-P energy: -75.349 bonds (distance) P-C4' energy: -84.835 flat angles C4'-P-C4' energy: -96.659 flat angles P-C4'-P energy: -69.682 tors. eta vs tors. theta energy: -134.273 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1654.538529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.538529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.938529 (E_RNA) where: Base-Base interactions energy: -942.749 where: short stacking energy: -399.296 Base-Backbone interact. energy: -1.933 local terms energy: -427.256388 where: bonds (distance) C4'-P energy: -78.137 bonds (distance) P-C4' energy: -71.722 flat angles C4'-P-C4' energy: -90.434 flat angles P-C4'-P energy: -57.656 tors. eta vs tors. theta energy: -129.308 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1502.513650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.513650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.513650 (E_RNA) where: Base-Base interactions energy: -825.702 where: short stacking energy: -343.611 Base-Backbone interact. energy: -0.220 local terms energy: -397.591923 where: bonds (distance) C4'-P energy: -79.830 bonds (distance) P-C4' energy: -81.540 flat angles C4'-P-C4' energy: -78.611 flat angles P-C4'-P energy: -50.053 tors. eta vs tors. theta energy: -107.558 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1340.429986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.429986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.629986 (E_RNA) where: Base-Base interactions energy: -709.070 where: short stacking energy: -304.487 Base-Backbone interact. energy: -3.305 local terms energy: -374.254864 where: bonds (distance) C4'-P energy: -77.866 bonds (distance) P-C4' energy: -80.978 flat angles C4'-P-C4' energy: -77.035 flat angles P-C4'-P energy: -55.109 tors. eta vs tors. theta energy: -83.266 Dist. restrs. and SS energy: -253.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1335.606995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.606995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.606995 (E_RNA) where: Base-Base interactions energy: -723.380 where: short stacking energy: -278.016 Base-Backbone interact. energy: -1.644 local terms energy: -349.582515 where: bonds (distance) C4'-P energy: -67.316 bonds (distance) P-C4' energy: -62.423 flat angles C4'-P-C4' energy: -84.417 flat angles P-C4'-P energy: -48.929 tors. eta vs tors. theta energy: -86.498 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1926.905004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.905004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.105004 (E_RNA) where: Base-Base interactions energy: -1115.584 where: short stacking energy: -478.881 Base-Backbone interact. energy: 0.613 local terms energy: -504.134097 where: bonds (distance) C4'-P energy: -78.039 bonds (distance) P-C4' energy: -84.872 flat angles C4'-P-C4' energy: -101.085 flat angles P-C4'-P energy: -76.516 tors. eta vs tors. theta energy: -163.622 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1900.069152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.069152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.469152 (E_RNA) where: Base-Base interactions energy: -1093.091 where: short stacking energy: -472.388 Base-Backbone interact. energy: -1.018 local terms energy: -514.360480 where: bonds (distance) C4'-P energy: -92.701 bonds (distance) P-C4' energy: -91.444 flat angles C4'-P-C4' energy: -90.512 flat angles P-C4'-P energy: -78.367 tors. eta vs tors. theta energy: -161.336 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1800.659206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.659206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.259206 (E_RNA) where: Base-Base interactions energy: -1033.478 where: short stacking energy: -421.524 Base-Backbone interact. energy: -0.666 local terms energy: -464.115581 where: bonds (distance) C4'-P energy: -86.567 bonds (distance) P-C4' energy: -75.836 flat angles C4'-P-C4' energy: -89.925 flat angles P-C4'-P energy: -68.347 tors. eta vs tors. theta energy: -143.441 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1770.992763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.992763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.792763 (E_RNA) where: Base-Base interactions energy: -1025.651 where: short stacking energy: -427.975 Base-Backbone interact. energy: 1.960 local terms energy: -470.101458 where: bonds (distance) C4'-P energy: -85.094 bonds (distance) P-C4' energy: -81.782 flat angles C4'-P-C4' energy: -95.512 flat angles P-C4'-P energy: -61.268 tors. eta vs tors. theta energy: -146.446 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1740.702899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.702899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.702899 (E_RNA) where: Base-Base interactions energy: -989.395 where: short stacking energy: -406.242 Base-Backbone interact. energy: -0.156 local terms energy: -454.152389 where: bonds (distance) C4'-P energy: -80.772 bonds (distance) P-C4' energy: -82.631 flat angles C4'-P-C4' energy: -87.928 flat angles P-C4'-P energy: -67.904 tors. eta vs tors. theta energy: -134.918 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1721.285848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.285848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.085848 (E_RNA) where: Base-Base interactions energy: -974.285 where: short stacking energy: -391.716 Base-Backbone interact. energy: -1.816 local terms energy: -449.985032 where: bonds (distance) C4'-P energy: -84.563 bonds (distance) P-C4' energy: -84.289 flat angles C4'-P-C4' energy: -86.611 flat angles P-C4'-P energy: -57.503 tors. eta vs tors. theta energy: -137.018 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1616.658992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.658992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.858992 (E_RNA) where: Base-Base interactions energy: -917.901 where: short stacking energy: -370.713 Base-Backbone interact. energy: 0.295 local terms energy: -409.253596 where: bonds (distance) C4'-P energy: -78.125 bonds (distance) P-C4' energy: -86.322 flat angles C4'-P-C4' energy: -80.475 flat angles P-C4'-P energy: -51.211 tors. eta vs tors. theta energy: -113.120 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -1582.770254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.770254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.370254 (E_RNA) where: Base-Base interactions energy: -894.160 where: short stacking energy: -397.446 Base-Backbone interact. energy: -0.432 local terms energy: -403.778035 where: bonds (distance) C4'-P energy: -73.483 bonds (distance) P-C4' energy: -67.426 flat angles C4'-P-C4' energy: -89.326 flat angles P-C4'-P energy: -44.851 tors. eta vs tors. theta energy: -128.692 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1302.104362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.104362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.704362 (E_RNA) where: Base-Base interactions energy: -696.489 where: short stacking energy: -270.792 Base-Backbone interact. energy: -1.820 local terms energy: -346.395328 where: bonds (distance) C4'-P energy: -79.398 bonds (distance) P-C4' energy: -67.809 flat angles C4'-P-C4' energy: -78.579 flat angles P-C4'-P energy: -46.337 tors. eta vs tors. theta energy: -74.272 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -1353.741603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.741603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.141603 (E_RNA) where: Base-Base interactions energy: -729.026 where: short stacking energy: -270.757 Base-Backbone interact. energy: 0.819 local terms energy: -351.934773 where: bonds (distance) C4'-P energy: -77.411 bonds (distance) P-C4' energy: -65.864 flat angles C4'-P-C4' energy: -73.581 flat angles P-C4'-P energy: -45.147 tors. eta vs tors. theta energy: -89.931 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1926.190756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.190756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.990756 (E_RNA) where: Base-Base interactions energy: -1107.935 where: short stacking energy: -468.976 Base-Backbone interact. energy: 0.142 local terms energy: -514.197798 where: bonds (distance) C4'-P energy: -91.889 bonds (distance) P-C4' energy: -98.421 flat angles C4'-P-C4' energy: -94.645 flat angles P-C4'-P energy: -74.123 tors. eta vs tors. theta energy: -155.119 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1892.868381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.868381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.668381 (E_RNA) where: Base-Base interactions energy: -1092.969 where: short stacking energy: -475.281 Base-Backbone interact. energy: -1.068 local terms energy: -512.630944 where: bonds (distance) C4'-P energy: -91.369 bonds (distance) P-C4' energy: -96.018 flat angles C4'-P-C4' energy: -97.195 flat angles P-C4'-P energy: -66.461 tors. eta vs tors. theta energy: -161.589 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1806.064788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.064788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.464788 (E_RNA) where: Base-Base interactions energy: -1004.867 where: short stacking energy: -436.619 Base-Backbone interact. energy: 1.283 local terms energy: -492.880319 where: bonds (distance) C4'-P energy: -89.908 bonds (distance) P-C4' energy: -84.613 flat angles C4'-P-C4' energy: -101.400 flat angles P-C4'-P energy: -69.199 tors. eta vs tors. theta energy: -147.761 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1793.181141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.181141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.981141 (E_RNA) where: Base-Base interactions energy: -1029.144 where: short stacking energy: -443.064 Base-Backbone interact. energy: -0.765 local terms energy: -477.072367 where: bonds (distance) C4'-P energy: -77.380 bonds (distance) P-C4' energy: -88.385 flat angles C4'-P-C4' energy: -106.092 flat angles P-C4'-P energy: -64.101 tors. eta vs tors. theta energy: -141.114 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1709.582656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.582656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.982656 (E_RNA) where: Base-Base interactions energy: -972.083 where: short stacking energy: -406.029 Base-Backbone interact. energy: -0.004 local terms energy: -454.896252 where: bonds (distance) C4'-P energy: -84.819 bonds (distance) P-C4' energy: -82.513 flat angles C4'-P-C4' energy: -85.262 flat angles P-C4'-P energy: -71.900 tors. eta vs tors. theta energy: -130.401 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1730.634477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.634477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.034477 (E_RNA) where: Base-Base interactions energy: -988.537 where: short stacking energy: -405.539 Base-Backbone interact. energy: -1.062 local terms energy: -449.434506 where: bonds (distance) C4'-P energy: -80.673 bonds (distance) P-C4' energy: -84.342 flat angles C4'-P-C4' energy: -94.620 flat angles P-C4'-P energy: -59.591 tors. eta vs tors. theta energy: -130.208 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1607.381854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.381854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.981854 (E_RNA) where: Base-Base interactions energy: -916.463 where: short stacking energy: -384.849 Base-Backbone interact. energy: -1.930 local terms energy: -413.588357 where: bonds (distance) C4'-P energy: -61.293 bonds (distance) P-C4' energy: -81.411 flat angles C4'-P-C4' energy: -87.691 flat angles P-C4'-P energy: -54.041 tors. eta vs tors. theta energy: -129.153 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1547.010901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.010901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.610901 (E_RNA) where: Base-Base interactions energy: -858.012 where: short stacking energy: -356.475 Base-Backbone interact. energy: -0.935 local terms energy: -394.664847 where: bonds (distance) C4'-P energy: -75.265 bonds (distance) P-C4' energy: -64.741 flat angles C4'-P-C4' energy: -86.204 flat angles P-C4'-P energy: -49.468 tors. eta vs tors. theta energy: -118.987 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1419.809255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.809255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.409255 (E_RNA) where: Base-Base interactions energy: -813.873 where: short stacking energy: -305.071 Base-Backbone interact. energy: 2.628 local terms energy: -342.164352 where: bonds (distance) C4'-P energy: -63.810 bonds (distance) P-C4' energy: -67.306 flat angles C4'-P-C4' energy: -80.745 flat angles P-C4'-P energy: -43.943 tors. eta vs tors. theta energy: -86.360 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1250.581312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.581312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.581312 (E_RNA) where: Base-Base interactions energy: -693.111 where: short stacking energy: -245.969 Base-Backbone interact. energy: 3.585 local terms energy: -309.055972 where: bonds (distance) C4'-P energy: -52.459 bonds (distance) P-C4' energy: -69.570 flat angles C4'-P-C4' energy: -60.289 flat angles P-C4'-P energy: -47.755 tors. eta vs tors. theta energy: -78.982 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1959.471584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.471584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.671584 (E_RNA) where: Base-Base interactions energy: -1126.306 where: short stacking energy: -461.795 Base-Backbone interact. energy: -0.966 local terms energy: -524.399662 where: bonds (distance) C4'-P energy: -88.893 bonds (distance) P-C4' energy: -95.157 flat angles C4'-P-C4' energy: -111.435 flat angles P-C4'-P energy: -70.799 tors. eta vs tors. theta energy: -158.116 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1846.457914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.457914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.057914 (E_RNA) where: Base-Base interactions energy: -1061.823 where: short stacking energy: -430.155 Base-Backbone interact. energy: -1.575 local terms energy: -489.659981 where: bonds (distance) C4'-P energy: -92.556 bonds (distance) P-C4' energy: -89.999 flat angles C4'-P-C4' energy: -88.689 flat angles P-C4'-P energy: -72.762 tors. eta vs tors. theta energy: -145.655 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1868.512669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.512669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.912669 (E_RNA) where: Base-Base interactions energy: -1099.760 where: short stacking energy: -464.866 Base-Backbone interact. energy: -0.931 local terms energy: -476.221164 where: bonds (distance) C4'-P energy: -81.454 bonds (distance) P-C4' energy: -72.128 flat angles C4'-P-C4' energy: -98.621 flat angles P-C4'-P energy: -66.115 tors. eta vs tors. theta energy: -157.904 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1797.054062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.054062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.254062 (E_RNA) where: Base-Base interactions energy: -1037.867 where: short stacking energy: -422.905 Base-Backbone interact. energy: -1.255 local terms energy: -477.132434 where: bonds (distance) C4'-P energy: -84.334 bonds (distance) P-C4' energy: -95.095 flat angles C4'-P-C4' energy: -99.268 flat angles P-C4'-P energy: -58.462 tors. eta vs tors. theta energy: -139.974 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1718.691589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.691589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.091589 (E_RNA) where: Base-Base interactions energy: -990.788 where: short stacking energy: -408.233 Base-Backbone interact. energy: -2.025 local terms energy: -434.278629 where: bonds (distance) C4'-P energy: -67.572 bonds (distance) P-C4' energy: -75.504 flat angles C4'-P-C4' energy: -105.029 flat angles P-C4'-P energy: -62.215 tors. eta vs tors. theta energy: -123.960 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1649.571387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.571387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.771387 (E_RNA) where: Base-Base interactions energy: -967.011 where: short stacking energy: -396.579 Base-Backbone interact. energy: -0.175 local terms energy: -401.584653 where: bonds (distance) C4'-P energy: -69.108 bonds (distance) P-C4' energy: -74.344 flat angles C4'-P-C4' energy: -87.761 flat angles P-C4'-P energy: -45.842 tors. eta vs tors. theta energy: -124.530 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1651.207075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.207075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.607075 (E_RNA) where: Base-Base interactions energy: -935.147 where: short stacking energy: -391.029 Base-Backbone interact. energy: -1.983 local terms energy: -413.476887 where: bonds (distance) C4'-P energy: -78.297 bonds (distance) P-C4' energy: -58.879 flat angles C4'-P-C4' energy: -98.640 flat angles P-C4'-P energy: -56.364 tors. eta vs tors. theta energy: -121.296 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1507.013630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.013630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.613630 (E_RNA) where: Base-Base interactions energy: -830.723 where: short stacking energy: -321.373 Base-Backbone interact. energy: -0.084 local terms energy: -382.806020 where: bonds (distance) C4'-P energy: -67.084 bonds (distance) P-C4' energy: -75.489 flat angles C4'-P-C4' energy: -75.263 flat angles P-C4'-P energy: -48.541 tors. eta vs tors. theta energy: -116.429 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1415.779543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.779543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.379543 (E_RNA) where: Base-Base interactions energy: -783.310 where: short stacking energy: -326.783 Base-Backbone interact. energy: 0.224 local terms energy: -375.293707 where: bonds (distance) C4'-P energy: -63.003 bonds (distance) P-C4' energy: -74.791 flat angles C4'-P-C4' energy: -76.625 flat angles P-C4'-P energy: -61.767 tors. eta vs tors. theta energy: -99.107 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1260.027935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.027935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.827935 (E_RNA) where: Base-Base interactions energy: -656.634 where: short stacking energy: -253.570 Base-Backbone interact. energy: 0.958 local terms energy: -354.151340 where: bonds (distance) C4'-P energy: -76.050 bonds (distance) P-C4' energy: -84.847 flat angles C4'-P-C4' energy: -68.347 flat angles P-C4'-P energy: -55.564 tors. eta vs tors. theta energy: -69.343 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1935.574518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.574518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.774518 (E_RNA) where: Base-Base interactions energy: -1108.538 where: short stacking energy: -482.832 Base-Backbone interact. energy: -1.483 local terms energy: -517.753717 where: bonds (distance) C4'-P energy: -93.027 bonds (distance) P-C4' energy: -81.136 flat angles C4'-P-C4' energy: -95.812 flat angles P-C4'-P energy: -86.047 tors. eta vs tors. theta energy: -161.731 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1852.809371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.809371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.209371 (E_RNA) where: Base-Base interactions energy: -1047.879 where: short stacking energy: -431.895 Base-Backbone interact. energy: -0.422 local terms energy: -503.908678 where: bonds (distance) C4'-P energy: -97.193 bonds (distance) P-C4' energy: -91.207 flat angles C4'-P-C4' energy: -100.007 flat angles P-C4'-P energy: -67.317 tors. eta vs tors. theta energy: -148.184 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1873.876222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.876222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.276222 (E_RNA) where: Base-Base interactions energy: -1082.329 where: short stacking energy: -459.868 Base-Backbone interact. energy: -0.853 local terms energy: -508.094118 where: bonds (distance) C4'-P energy: -86.424 bonds (distance) P-C4' energy: -88.284 flat angles C4'-P-C4' energy: -101.855 flat angles P-C4'-P energy: -72.689 tors. eta vs tors. theta energy: -158.842 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1777.494907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.494907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.094907 (E_RNA) where: Base-Base interactions energy: -1023.225 where: short stacking energy: -418.004 Base-Backbone interact. energy: 2.000 local terms energy: -462.869488 where: bonds (distance) C4'-P energy: -88.184 bonds (distance) P-C4' energy: -84.064 flat angles C4'-P-C4' energy: -92.872 flat angles P-C4'-P energy: -58.775 tors. eta vs tors. theta energy: -138.975 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1729.320440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.320440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.320440 (E_RNA) where: Base-Base interactions energy: -1004.031 where: short stacking energy: -415.406 Base-Backbone interact. energy: 0.688 local terms energy: -428.977237 where: bonds (distance) C4'-P energy: -68.224 bonds (distance) P-C4' energy: -64.271 flat angles C4'-P-C4' energy: -98.802 flat angles P-C4'-P energy: -59.911 tors. eta vs tors. theta energy: -137.769 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1671.461658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.461658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.461658 (E_RNA) where: Base-Base interactions energy: -939.339 where: short stacking energy: -372.804 Base-Backbone interact. energy: -1.730 local terms energy: -442.392636 where: bonds (distance) C4'-P energy: -83.823 bonds (distance) P-C4' energy: -77.435 flat angles C4'-P-C4' energy: -92.611 flat angles P-C4'-P energy: -62.429 tors. eta vs tors. theta energy: -126.096 Dist. restrs. and SS energy: -288.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1625.753447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.753447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.353447 (E_RNA) where: Base-Base interactions energy: -945.374 where: short stacking energy: -373.649 Base-Backbone interact. energy: 2.234 local terms energy: -380.213728 where: bonds (distance) C4'-P energy: -64.619 bonds (distance) P-C4' energy: -61.985 flat angles C4'-P-C4' energy: -81.874 flat angles P-C4'-P energy: -56.509 tors. eta vs tors. theta energy: -115.226 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -1504.870975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.870975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.070975 (E_RNA) where: Base-Base interactions energy: -834.681 where: short stacking energy: -335.702 Base-Backbone interact. energy: -1.210 local terms energy: -397.179705 where: bonds (distance) C4'-P energy: -71.838 bonds (distance) P-C4' energy: -59.170 flat angles C4'-P-C4' energy: -93.879 flat angles P-C4'-P energy: -49.970 tors. eta vs tors. theta energy: -122.322 Dist. restrs. and SS energy: -271.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1417.906288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.906288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.506288 (E_RNA) where: Base-Base interactions energy: -798.467 where: short stacking energy: -325.570 Base-Backbone interact. energy: -0.660 local terms energy: -343.379489 where: bonds (distance) C4'-P energy: -56.334 bonds (distance) P-C4' energy: -58.765 flat angles C4'-P-C4' energy: -88.722 flat angles P-C4'-P energy: -45.060 tors. eta vs tors. theta energy: -94.499 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1303.623344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.623344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.623344 (E_RNA) where: Base-Base interactions energy: -691.937 where: short stacking energy: -267.956 Base-Backbone interact. energy: 1.566 local terms energy: -352.251893 where: bonds (distance) C4'-P energy: -77.475 bonds (distance) P-C4' energy: -69.765 flat angles C4'-P-C4' energy: -75.297 flat angles P-C4'-P energy: -48.188 tors. eta vs tors. theta energy: -81.527 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1930.127077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.127077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.927077 (E_RNA) where: Base-Base interactions energy: -1102.650 where: short stacking energy: -468.265 Base-Backbone interact. energy: -0.980 local terms energy: -522.297059 where: bonds (distance) C4'-P energy: -91.443 bonds (distance) P-C4' energy: -82.785 flat angles C4'-P-C4' energy: -115.117 flat angles P-C4'-P energy: -75.323 tors. eta vs tors. theta energy: -157.629 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1907.435571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.435571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.035571 (E_RNA) where: Base-Base interactions energy: -1086.866 where: short stacking energy: -483.086 Base-Backbone interact. energy: -1.597 local terms energy: -507.572365 where: bonds (distance) C4'-P energy: -85.198 bonds (distance) P-C4' energy: -90.535 flat angles C4'-P-C4' energy: -101.671 flat angles P-C4'-P energy: -76.847 tors. eta vs tors. theta energy: -153.321 Dist. restrs. and SS energy: -311.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1797.182243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.182243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.582243 (E_RNA) where: Base-Base interactions energy: -1056.861 where: short stacking energy: -425.909 Base-Backbone interact. energy: 1.971 local terms energy: -441.692681 where: bonds (distance) C4'-P energy: -70.783 bonds (distance) P-C4' energy: -88.041 flat angles C4'-P-C4' energy: -88.304 flat angles P-C4'-P energy: -55.834 tors. eta vs tors. theta energy: -138.731 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1741.360626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.360626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.760626 (E_RNA) where: Base-Base interactions energy: -1010.859 where: short stacking energy: -404.135 Base-Backbone interact. energy: -0.240 local terms energy: -456.662504 where: bonds (distance) C4'-P energy: -81.721 bonds (distance) P-C4' energy: -84.150 flat angles C4'-P-C4' energy: -95.883 flat angles P-C4'-P energy: -54.231 tors. eta vs tors. theta energy: -140.676 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1698.320362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.320362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.520362 (E_RNA) where: Base-Base interactions energy: -953.939 where: short stacking energy: -392.338 Base-Backbone interact. energy: 3.335 local terms energy: -448.917058 where: bonds (distance) C4'-P energy: -70.227 bonds (distance) P-C4' energy: -91.351 flat angles C4'-P-C4' energy: -93.857 flat angles P-C4'-P energy: -58.520 tors. eta vs tors. theta energy: -134.963 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1644.093442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.093442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.093442 (E_RNA) where: Base-Base interactions energy: -916.161 where: short stacking energy: -371.885 Base-Backbone interact. energy: -0.598 local terms energy: -448.334854 where: bonds (distance) C4'-P energy: -78.403 bonds (distance) P-C4' energy: -84.423 flat angles C4'-P-C4' energy: -97.845 flat angles P-C4'-P energy: -56.743 tors. eta vs tors. theta energy: -130.921 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1587.738835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.738835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.538835 (E_RNA) where: Base-Base interactions energy: -899.368 where: short stacking energy: -377.601 Base-Backbone interact. energy: -0.403 local terms energy: -401.767543 where: bonds (distance) C4'-P energy: -71.307 bonds (distance) P-C4' energy: -68.048 flat angles C4'-P-C4' energy: -80.610 flat angles P-C4'-P energy: -46.802 tors. eta vs tors. theta energy: -135.001 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1485.147057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.147057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.547057 (E_RNA) where: Base-Base interactions energy: -840.869 where: short stacking energy: -348.732 Base-Backbone interact. energy: -0.953 local terms energy: -360.724877 where: bonds (distance) C4'-P energy: -69.479 bonds (distance) P-C4' energy: -77.672 flat angles C4'-P-C4' energy: -76.336 flat angles P-C4'-P energy: -38.301 tors. eta vs tors. theta energy: -98.937 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1344.908620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.908620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.108620 (E_RNA) where: Base-Base interactions energy: -759.584 where: short stacking energy: -303.803 Base-Backbone interact. energy: -0.575 local terms energy: -321.950065 where: bonds (distance) C4'-P energy: -55.883 bonds (distance) P-C4' energy: -71.446 flat angles C4'-P-C4' energy: -64.094 flat angles P-C4'-P energy: -37.172 tors. eta vs tors. theta energy: -93.356 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1315.966853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.966853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.166853 (E_RNA) where: Base-Base interactions energy: -716.178 where: short stacking energy: -281.661 Base-Backbone interact. energy: 5.402 local terms energy: -342.390782 where: bonds (distance) C4'-P energy: -68.367 bonds (distance) P-C4' energy: -73.886 flat angles C4'-P-C4' energy: -78.652 flat angles P-C4'-P energy: -49.503 tors. eta vs tors. theta energy: -71.983 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1937.101721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.101721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.101722 (E_RNA) where: Base-Base interactions energy: -1126.174 where: short stacking energy: -488.184 Base-Backbone interact. energy: -1.046 local terms energy: -512.880853 where: bonds (distance) C4'-P energy: -82.599 bonds (distance) P-C4' energy: -95.518 flat angles C4'-P-C4' energy: -103.202 flat angles P-C4'-P energy: -67.912 tors. eta vs tors. theta energy: -163.650 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1885.724764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.724764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.524764 (E_RNA) where: Base-Base interactions energy: -1092.932 where: short stacking energy: -469.525 Base-Backbone interact. energy: -0.130 local terms energy: -488.462836 where: bonds (distance) C4'-P energy: -80.848 bonds (distance) P-C4' energy: -86.545 flat angles C4'-P-C4' energy: -91.020 flat angles P-C4'-P energy: -73.733 tors. eta vs tors. theta energy: -156.317 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1835.565997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.565997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.165997 (E_RNA) where: Base-Base interactions energy: -1054.374 where: short stacking energy: -439.532 Base-Backbone interact. energy: 0.597 local terms energy: -479.389466 where: bonds (distance) C4'-P energy: -77.611 bonds (distance) P-C4' energy: -93.828 flat angles C4'-P-C4' energy: -96.652 flat angles P-C4'-P energy: -68.685 tors. eta vs tors. theta energy: -142.613 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1746.349856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.349856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.149856 (E_RNA) where: Base-Base interactions energy: -1018.201 where: short stacking energy: -413.322 Base-Backbone interact. energy: 0.701 local terms energy: -451.649798 where: bonds (distance) C4'-P energy: -80.138 bonds (distance) P-C4' energy: -88.093 flat angles C4'-P-C4' energy: -85.533 flat angles P-C4'-P energy: -59.965 tors. eta vs tors. theta energy: -137.920 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1733.097651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.097651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.097651 (E_RNA) where: Base-Base interactions energy: -991.470 where: short stacking energy: -421.203 Base-Backbone interact. energy: -0.490 local terms energy: -444.137307 where: bonds (distance) C4'-P energy: -83.206 bonds (distance) P-C4' energy: -72.732 flat angles C4'-P-C4' energy: -93.200 flat angles P-C4'-P energy: -59.882 tors. eta vs tors. theta energy: -135.117 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1653.387959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.387959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.987959 (E_RNA) where: Base-Base interactions energy: -937.003 where: short stacking energy: -378.242 Base-Backbone interact. energy: 1.109 local terms energy: -415.093852 where: bonds (distance) C4'-P energy: -74.422 bonds (distance) P-C4' energy: -68.157 flat angles C4'-P-C4' energy: -87.730 flat angles P-C4'-P energy: -60.085 tors. eta vs tors. theta energy: -124.700 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1620.280769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.280769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.080769 (E_RNA) where: Base-Base interactions energy: -924.322 where: short stacking energy: -365.728 Base-Backbone interact. energy: -0.277 local terms energy: -400.481192 where: bonds (distance) C4'-P energy: -89.219 bonds (distance) P-C4' energy: -69.077 flat angles C4'-P-C4' energy: -77.053 flat angles P-C4'-P energy: -48.030 tors. eta vs tors. theta energy: -117.102 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1476.357577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.357577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.157577 (E_RNA) where: Base-Base interactions energy: -852.666 where: short stacking energy: -356.678 Base-Backbone interact. energy: -0.003 local terms energy: -373.489319 where: bonds (distance) C4'-P energy: -62.490 bonds (distance) P-C4' energy: -72.429 flat angles C4'-P-C4' energy: -81.940 flat angles P-C4'-P energy: -41.651 tors. eta vs tors. theta energy: -114.979 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1384.620239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.620239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.020239 (E_RNA) where: Base-Base interactions energy: -754.323 where: short stacking energy: -304.923 Base-Backbone interact. energy: -0.994 local terms energy: -346.703485 where: bonds (distance) C4'-P energy: -67.484 bonds (distance) P-C4' energy: -78.406 flat angles C4'-P-C4' energy: -72.363 flat angles P-C4'-P energy: -38.312 tors. eta vs tors. theta energy: -90.139 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1277.243379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.243379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.443379 (E_RNA) where: Base-Base interactions energy: -693.196 where: short stacking energy: -274.995 Base-Backbone interact. energy: 4.211 local terms energy: -325.458361 where: bonds (distance) C4'-P energy: -54.781 bonds (distance) P-C4' energy: -69.853 flat angles C4'-P-C4' energy: -79.014 flat angles P-C4'-P energy: -46.892 tors. eta vs tors. theta energy: -74.918 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1931.307224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.307224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.907224 (E_RNA) where: Base-Base interactions energy: -1099.043 where: short stacking energy: -463.737 Base-Backbone interact. energy: -1.361 local terms energy: -519.502420 where: bonds (distance) C4'-P energy: -78.005 bonds (distance) P-C4' energy: -93.364 flat angles C4'-P-C4' energy: -110.615 flat angles P-C4'-P energy: -72.066 tors. eta vs tors. theta energy: -165.453 Dist. restrs. and SS energy: -311.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1915.101471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.101471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.301471 (E_RNA) where: Base-Base interactions energy: -1105.963 where: short stacking energy: -490.008 Base-Backbone interact. energy: -0.938 local terms energy: -500.400527 where: bonds (distance) C4'-P energy: -68.307 bonds (distance) P-C4' energy: -90.386 flat angles C4'-P-C4' energy: -107.035 flat angles P-C4'-P energy: -70.234 tors. eta vs tors. theta energy: -164.440 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1836.329083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.329083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.329083 (E_RNA) where: Base-Base interactions energy: -1050.860 where: short stacking energy: -431.844 Base-Backbone interact. energy: -1.427 local terms energy: -487.042748 where: bonds (distance) C4'-P energy: -84.740 bonds (distance) P-C4' energy: -89.899 flat angles C4'-P-C4' energy: -95.434 flat angles P-C4'-P energy: -70.076 tors. eta vs tors. theta energy: -146.893 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1810.188261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.188261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.388261 (E_RNA) where: Base-Base interactions energy: -1027.098 where: short stacking energy: -436.515 Base-Backbone interact. energy: 2.305 local terms energy: -495.594974 where: bonds (distance) C4'-P energy: -92.550 bonds (distance) P-C4' energy: -79.397 flat angles C4'-P-C4' energy: -100.738 flat angles P-C4'-P energy: -70.930 tors. eta vs tors. theta energy: -151.980 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1728.650617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.650617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.450617 (E_RNA) where: Base-Base interactions energy: -996.383 where: short stacking energy: -409.032 Base-Backbone interact. energy: 0.394 local terms energy: -455.461895 where: bonds (distance) C4'-P energy: -70.106 bonds (distance) P-C4' energy: -85.374 flat angles C4'-P-C4' energy: -103.289 flat angles P-C4'-P energy: -60.523 tors. eta vs tors. theta energy: -136.171 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1660.036004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.036004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.236004 (E_RNA) where: Base-Base interactions energy: -945.186 where: short stacking energy: -378.854 Base-Backbone interact. energy: -1.057 local terms energy: -423.993191 where: bonds (distance) C4'-P energy: -81.401 bonds (distance) P-C4' energy: -70.985 flat angles C4'-P-C4' energy: -83.328 flat angles P-C4'-P energy: -56.811 tors. eta vs tors. theta energy: -131.468 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -1608.724932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.724932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.124932 (E_RNA) where: Base-Base interactions energy: -909.181 where: short stacking energy: -383.335 Base-Backbone interact. energy: 3.126 local terms energy: -402.070802 where: bonds (distance) C4'-P energy: -74.278 bonds (distance) P-C4' energy: -65.006 flat angles C4'-P-C4' energy: -89.679 flat angles P-C4'-P energy: -48.994 tors. eta vs tors. theta energy: -124.114 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1509.351006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.351006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.751006 (E_RNA) where: Base-Base interactions energy: -842.765 where: short stacking energy: -335.746 Base-Backbone interact. energy: -1.109 local terms energy: -409.876727 where: bonds (distance) C4'-P energy: -78.350 bonds (distance) P-C4' energy: -75.220 flat angles C4'-P-C4' energy: -79.274 flat angles P-C4'-P energy: -63.712 tors. eta vs tors. theta energy: -113.321 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1351.303608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.303608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.303608 (E_RNA) where: Base-Base interactions energy: -745.246 where: short stacking energy: -305.847 Base-Backbone interact. energy: -1.941 local terms energy: -361.117354 where: bonds (distance) C4'-P energy: -65.675 bonds (distance) P-C4' energy: -72.898 flat angles C4'-P-C4' energy: -83.533 flat angles P-C4'-P energy: -46.743 tors. eta vs tors. theta energy: -92.269 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -1266.970666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.970666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.770666 (E_RNA) where: Base-Base interactions energy: -704.469 where: short stacking energy: -274.993 Base-Backbone interact. energy: 2.249 local terms energy: -314.550453 where: bonds (distance) C4'-P energy: -66.799 bonds (distance) P-C4' energy: -62.481 flat angles C4'-P-C4' energy: -74.317 flat angles P-C4'-P energy: -45.351 tors. eta vs tors. theta energy: -65.602 Dist. restrs. and SS energy: -250.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1928.795900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.795900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.395900 (E_RNA) where: Base-Base interactions energy: -1088.616 where: short stacking energy: -473.996 Base-Backbone interact. energy: -0.644 local terms energy: -519.136167 where: bonds (distance) C4'-P energy: -98.552 bonds (distance) P-C4' energy: -89.011 flat angles C4'-P-C4' energy: -96.891 flat angles P-C4'-P energy: -75.736 tors. eta vs tors. theta energy: -158.946 Dist. restrs. and SS energy: -320.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1892.030748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.030748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.030748 (E_RNA) where: Base-Base interactions energy: -1096.337 where: short stacking energy: -477.569 Base-Backbone interact. energy: -1.182 local terms energy: -497.511599 where: bonds (distance) C4'-P energy: -75.153 bonds (distance) P-C4' energy: -83.836 flat angles C4'-P-C4' energy: -105.568 flat angles P-C4'-P energy: -75.746 tors. eta vs tors. theta energy: -157.208 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1818.073074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.073074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.273074 (E_RNA) where: Base-Base interactions energy: -1053.611 where: short stacking energy: -439.639 Base-Backbone interact. energy: 0.993 local terms energy: -466.655085 where: bonds (distance) C4'-P energy: -83.718 bonds (distance) P-C4' energy: -82.023 flat angles C4'-P-C4' energy: -96.263 flat angles P-C4'-P energy: -60.019 tors. eta vs tors. theta energy: -144.632 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1786.955026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.955026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.355026 (E_RNA) where: Base-Base interactions energy: -1017.338 where: short stacking energy: -406.126 Base-Backbone interact. energy: -0.922 local terms energy: -468.095764 where: bonds (distance) C4'-P energy: -85.738 bonds (distance) P-C4' energy: -74.288 flat angles C4'-P-C4' energy: -89.515 flat angles P-C4'-P energy: -74.031 tors. eta vs tors. theta energy: -144.524 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1751.561443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.561443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.161443 (E_RNA) where: Base-Base interactions energy: -1026.702 where: short stacking energy: -407.164 Base-Backbone interact. energy: -1.657 local terms energy: -438.802522 where: bonds (distance) C4'-P energy: -78.803 bonds (distance) P-C4' energy: -80.788 flat angles C4'-P-C4' energy: -86.130 flat angles P-C4'-P energy: -57.217 tors. eta vs tors. theta energy: -135.866 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1649.495588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.495588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.895588 (E_RNA) where: Base-Base interactions energy: -945.946 where: short stacking energy: -388.931 Base-Backbone interact. energy: 1.331 local terms energy: -413.280289 where: bonds (distance) C4'-P energy: -72.676 bonds (distance) P-C4' energy: -78.990 flat angles C4'-P-C4' energy: -79.645 flat angles P-C4'-P energy: -55.462 tors. eta vs tors. theta energy: -126.507 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1626.146207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.146207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.746207 (E_RNA) where: Base-Base interactions energy: -935.949 where: short stacking energy: -406.058 Base-Backbone interact. energy: -0.229 local terms energy: -414.567890 where: bonds (distance) C4'-P energy: -64.707 bonds (distance) P-C4' energy: -75.553 flat angles C4'-P-C4' energy: -89.335 flat angles P-C4'-P energy: -54.404 tors. eta vs tors. theta energy: -130.569 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1503.738850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.738850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.338850 (E_RNA) where: Base-Base interactions energy: -874.687 where: short stacking energy: -353.100 Base-Backbone interact. energy: 0.177 local terms energy: -371.828575 where: bonds (distance) C4'-P energy: -81.465 bonds (distance) P-C4' energy: -49.475 flat angles C4'-P-C4' energy: -87.488 flat angles P-C4'-P energy: -40.485 tors. eta vs tors. theta energy: -112.915 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -1410.800252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.800252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.200252 (E_RNA) where: Base-Base interactions energy: -770.552 where: short stacking energy: -312.693 Base-Backbone interact. energy: -1.633 local terms energy: -365.015357 where: bonds (distance) C4'-P energy: -71.399 bonds (distance) P-C4' energy: -76.325 flat angles C4'-P-C4' energy: -76.010 flat angles P-C4'-P energy: -45.990 tors. eta vs tors. theta energy: -95.290 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -1240.593138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.593138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.793138 (E_RNA) where: Base-Base interactions energy: -676.381 where: short stacking energy: -255.589 Base-Backbone interact. energy: 0.794 local terms energy: -320.205940 where: bonds (distance) C4'-P energy: -70.698 bonds (distance) P-C4' energy: -78.665 flat angles C4'-P-C4' energy: -62.193 flat angles P-C4'-P energy: -41.472 tors. eta vs tors. theta energy: -67.179 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1916.262749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.262749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.662749 (E_RNA) where: Base-Base interactions energy: -1104.934 where: short stacking energy: -477.592 Base-Backbone interact. energy: -0.968 local terms energy: -500.761667 where: bonds (distance) C4'-P energy: -94.471 bonds (distance) P-C4' energy: -86.381 flat angles C4'-P-C4' energy: -90.720 flat angles P-C4'-P energy: -68.337 tors. eta vs tors. theta energy: -160.853 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1896.645833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.645833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.645833 (E_RNA) where: Base-Base interactions energy: -1099.424 where: short stacking energy: -476.918 Base-Backbone interact. energy: -0.440 local terms energy: -490.782527 where: bonds (distance) C4'-P energy: -83.760 bonds (distance) P-C4' energy: -82.042 flat angles C4'-P-C4' energy: -108.082 flat angles P-C4'-P energy: -59.558 tors. eta vs tors. theta energy: -157.340 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1835.691682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.691682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.091682 (E_RNA) where: Base-Base interactions energy: -1055.107 where: short stacking energy: -439.734 Base-Backbone interact. energy: -0.742 local terms energy: -479.242594 where: bonds (distance) C4'-P energy: -88.282 bonds (distance) P-C4' energy: -86.875 flat angles C4'-P-C4' energy: -88.203 flat angles P-C4'-P energy: -67.101 tors. eta vs tors. theta energy: -148.782 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1767.314224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.314224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.914224 (E_RNA) where: Base-Base interactions energy: -1027.300 where: short stacking energy: -415.350 Base-Backbone interact. energy: -0.545 local terms energy: -455.069523 where: bonds (distance) C4'-P energy: -82.292 bonds (distance) P-C4' energy: -79.941 flat angles C4'-P-C4' energy: -99.171 flat angles P-C4'-P energy: -60.708 tors. eta vs tors. theta energy: -132.957 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1739.164975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.164975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.364975 (E_RNA) where: Base-Base interactions energy: -1006.219 where: short stacking energy: -433.378 Base-Backbone interact. energy: -0.445 local terms energy: -433.701284 where: bonds (distance) C4'-P energy: -74.715 bonds (distance) P-C4' energy: -74.188 flat angles C4'-P-C4' energy: -84.221 flat angles P-C4'-P energy: -53.657 tors. eta vs tors. theta energy: -146.921 Dist. restrs. and SS energy: -298.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1651.281864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.281864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.081864 (E_RNA) where: Base-Base interactions energy: -948.099 where: short stacking energy: -390.890 Base-Backbone interact. energy: 0.137 local terms energy: -426.119956 where: bonds (distance) C4'-P energy: -67.586 bonds (distance) P-C4' energy: -71.422 flat angles C4'-P-C4' energy: -96.801 flat angles P-C4'-P energy: -63.824 tors. eta vs tors. theta energy: -126.486 Dist. restrs. and SS energy: -277.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -1601.624414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.624414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.624414 (E_RNA) where: Base-Base interactions energy: -891.184 where: short stacking energy: -369.312 Base-Backbone interact. energy: -1.465 local terms energy: -438.976053 where: bonds (distance) C4'-P energy: -85.489 bonds (distance) P-C4' energy: -76.092 flat angles C4'-P-C4' energy: -100.529 flat angles P-C4'-P energy: -45.134 tors. eta vs tors. theta energy: -131.732 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1510.837206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.837206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.237206 (E_RNA) where: Base-Base interactions energy: -852.634 where: short stacking energy: -338.048 Base-Backbone interact. energy: 2.128 local terms energy: -368.731572 where: bonds (distance) C4'-P energy: -68.651 bonds (distance) P-C4' energy: -73.013 flat angles C4'-P-C4' energy: -83.818 flat angles P-C4'-P energy: -47.652 tors. eta vs tors. theta energy: -95.597 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -1426.105739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.105739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.305739 (E_RNA) where: Base-Base interactions energy: -801.252 where: short stacking energy: -296.213 Base-Backbone interact. energy: -2.391 local terms energy: -359.662737 where: bonds (distance) C4'-P energy: -82.320 bonds (distance) P-C4' energy: -75.814 flat angles C4'-P-C4' energy: -72.592 flat angles P-C4'-P energy: -49.176 tors. eta vs tors. theta energy: -79.760 Dist. restrs. and SS energy: -262.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -1247.777501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.777501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.177501 (E_RNA) where: Base-Base interactions energy: -668.965 where: short stacking energy: -286.125 Base-Backbone interact. energy: -1.424 local terms energy: -321.788386 where: bonds (distance) C4'-P energy: -69.234 bonds (distance) P-C4' energy: -79.023 flat angles C4'-P-C4' energy: -68.352 flat angles P-C4'-P energy: -43.149 tors. eta vs tors. theta energy: -62.029 Dist. restrs. and SS energy: -255.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1949.490075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.490075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.090075 (E_RNA) where: Base-Base interactions energy: -1138.454 where: short stacking energy: -504.662 Base-Backbone interact. energy: 3.456 local terms energy: -512.092376 where: bonds (distance) C4'-P energy: -83.366 bonds (distance) P-C4' energy: -85.572 flat angles C4'-P-C4' energy: -109.262 flat angles P-C4'-P energy: -66.067 tors. eta vs tors. theta energy: -167.825 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1903.001453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.001453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.001453 (E_RNA) where: Base-Base interactions energy: -1088.779 where: short stacking energy: -458.209 Base-Backbone interact. energy: -1.010 local terms energy: -516.212828 where: bonds (distance) C4'-P energy: -87.712 bonds (distance) P-C4' energy: -92.317 flat angles C4'-P-C4' energy: -107.151 flat angles P-C4'-P energy: -69.081 tors. eta vs tors. theta energy: -159.952 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1854.485209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.485209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.885209 (E_RNA) where: Base-Base interactions energy: -1067.445 where: short stacking energy: -445.113 Base-Backbone interact. energy: 2.437 local terms energy: -488.876969 where: bonds (distance) C4'-P energy: -92.926 bonds (distance) P-C4' energy: -87.850 flat angles C4'-P-C4' energy: -96.916 flat angles P-C4'-P energy: -63.080 tors. eta vs tors. theta energy: -148.104 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1771.179178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.179178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.379178 (E_RNA) where: Base-Base interactions energy: -1034.039 where: short stacking energy: -452.441 Base-Backbone interact. energy: -0.862 local terms energy: -446.477904 where: bonds (distance) C4'-P energy: -75.167 bonds (distance) P-C4' energy: -68.589 flat angles C4'-P-C4' energy: -94.350 flat angles P-C4'-P energy: -65.054 tors. eta vs tors. theta energy: -143.317 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1758.694349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.694349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.494349 (E_RNA) where: Base-Base interactions energy: -993.803 where: short stacking energy: -420.667 Base-Backbone interact. energy: 0.041 local terms energy: -469.732351 where: bonds (distance) C4'-P energy: -87.355 bonds (distance) P-C4' energy: -77.674 flat angles C4'-P-C4' energy: -92.767 flat angles P-C4'-P energy: -66.912 tors. eta vs tors. theta energy: -145.025 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1665.415778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.415778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.015778 (E_RNA) where: Base-Base interactions energy: -956.204 where: short stacking energy: -398.098 Base-Backbone interact. energy: -0.754 local terms energy: -415.058558 where: bonds (distance) C4'-P energy: -76.937 bonds (distance) P-C4' energy: -66.156 flat angles C4'-P-C4' energy: -82.482 flat angles P-C4'-P energy: -59.917 tors. eta vs tors. theta energy: -129.567 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1611.603100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.603100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.803100 (E_RNA) where: Base-Base interactions energy: -895.161 where: short stacking energy: -369.519 Base-Backbone interact. energy: 3.493 local terms energy: -439.135774 where: bonds (distance) C4'-P energy: -77.004 bonds (distance) P-C4' energy: -75.608 flat angles C4'-P-C4' energy: -100.553 flat angles P-C4'-P energy: -65.863 tors. eta vs tors. theta energy: -120.108 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1546.335486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.335486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.335486 (E_RNA) where: Base-Base interactions energy: -878.190 where: short stacking energy: -352.417 Base-Backbone interact. energy: -0.104 local terms energy: -389.041226 where: bonds (distance) C4'-P energy: -62.610 bonds (distance) P-C4' energy: -70.291 flat angles C4'-P-C4' energy: -95.391 flat angles P-C4'-P energy: -45.888 tors. eta vs tors. theta energy: -114.861 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -1388.221215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.221215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.621215 (E_RNA) where: Base-Base interactions energy: -750.551 where: short stacking energy: -307.960 Base-Backbone interact. energy: -0.493 local terms energy: -363.576758 where: bonds (distance) C4'-P energy: -74.571 bonds (distance) P-C4' energy: -83.198 flat angles C4'-P-C4' energy: -77.596 flat angles P-C4'-P energy: -35.362 tors. eta vs tors. theta energy: -92.851 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -1250.676141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.676141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.276141 (E_RNA) where: Base-Base interactions energy: -680.861 where: short stacking energy: -245.502 Base-Backbone interact. energy: 4.516 local terms energy: -325.931061 where: bonds (distance) C4'-P energy: -67.097 bonds (distance) P-C4' energy: -68.359 flat angles C4'-P-C4' energy: -63.106 flat angles P-C4'-P energy: -58.016 tors. eta vs tors. theta energy: -69.353 Dist. restrs. and SS energy: -248.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1952.074264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.074264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.474264 (E_RNA) where: Base-Base interactions energy: -1134.822 where: short stacking energy: -502.088 Base-Backbone interact. energy: -0.831 local terms energy: -506.820592 where: bonds (distance) C4'-P energy: -72.906 bonds (distance) P-C4' energy: -91.504 flat angles C4'-P-C4' energy: -102.895 flat angles P-C4'-P energy: -77.636 tors. eta vs tors. theta energy: -161.880 Dist. restrs. and SS energy: -309.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1857.070143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.070143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.670143 (E_RNA) where: Base-Base interactions energy: -1078.381 where: short stacking energy: -434.253 Base-Backbone interact. energy: 0.563 local terms energy: -476.851678 where: bonds (distance) C4'-P energy: -84.352 bonds (distance) P-C4' energy: -73.269 flat angles C4'-P-C4' energy: -101.548 flat angles P-C4'-P energy: -69.564 tors. eta vs tors. theta energy: -148.119 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1831.527892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.527892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.127892 (E_RNA) where: Base-Base interactions energy: -1050.576 where: short stacking energy: -459.707 Base-Backbone interact. energy: -0.174 local terms energy: -487.377848 where: bonds (distance) C4'-P energy: -95.467 bonds (distance) P-C4' energy: -85.708 flat angles C4'-P-C4' energy: -95.178 flat angles P-C4'-P energy: -59.290 tors. eta vs tors. theta energy: -151.736 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1803.459004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.459004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.059004 (E_RNA) where: Base-Base interactions energy: -1015.537 where: short stacking energy: -444.586 Base-Backbone interact. energy: 1.603 local terms energy: -496.125264 where: bonds (distance) C4'-P energy: -86.203 bonds (distance) P-C4' energy: -94.685 flat angles C4'-P-C4' energy: -105.213 flat angles P-C4'-P energy: -65.955 tors. eta vs tors. theta energy: -144.070 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1758.771160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.771160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.571160 (E_RNA) where: Base-Base interactions energy: -1011.901 where: short stacking energy: -420.305 Base-Backbone interact. energy: 0.832 local terms energy: -461.502069 where: bonds (distance) C4'-P energy: -85.005 bonds (distance) P-C4' energy: -79.543 flat angles C4'-P-C4' energy: -103.660 flat angles P-C4'-P energy: -51.462 tors. eta vs tors. theta energy: -141.832 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1663.787185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.787185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.987185 (E_RNA) where: Base-Base interactions energy: -942.291 where: short stacking energy: -378.363 Base-Backbone interact. energy: 1.423 local terms energy: -433.119507 where: bonds (distance) C4'-P energy: -72.158 bonds (distance) P-C4' energy: -78.681 flat angles C4'-P-C4' energy: -95.365 flat angles P-C4'-P energy: -57.618 tors. eta vs tors. theta energy: -129.297 Dist. restrs. and SS energy: -289.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1651.703359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.703359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.703359 (E_RNA) where: Base-Base interactions energy: -972.543 where: short stacking energy: -404.012 Base-Backbone interact. energy: -0.572 local terms energy: -399.588280 where: bonds (distance) C4'-P energy: -72.269 bonds (distance) P-C4' energy: -73.619 flat angles C4'-P-C4' energy: -83.360 flat angles P-C4'-P energy: -40.062 tors. eta vs tors. theta energy: -130.278 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1583.121688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.121688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.721688 (E_RNA) where: Base-Base interactions energy: -893.516 where: short stacking energy: -363.688 Base-Backbone interact. energy: -2.398 local terms energy: -411.808187 where: bonds (distance) C4'-P energy: -86.198 bonds (distance) P-C4' energy: -62.712 flat angles C4'-P-C4' energy: -85.103 flat angles P-C4'-P energy: -66.075 tors. eta vs tors. theta energy: -111.721 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1470.291409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.291409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.291409 (E_RNA) where: Base-Base interactions energy: -830.457 where: short stacking energy: -329.703 Base-Backbone interact. energy: -0.821 local terms energy: -378.013414 where: bonds (distance) C4'-P energy: -61.553 bonds (distance) P-C4' energy: -77.954 flat angles C4'-P-C4' energy: -82.544 flat angles P-C4'-P energy: -48.911 tors. eta vs tors. theta energy: -107.052 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1232.147073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.147073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.747073 (E_RNA) where: Base-Base interactions energy: -671.764 where: short stacking energy: -284.015 Base-Backbone interact. energy: 4.563 local terms energy: -298.545793 where: bonds (distance) C4'-P energy: -51.393 bonds (distance) P-C4' energy: -59.159 flat angles C4'-P-C4' energy: -78.291 flat angles P-C4'-P energy: -46.463 tors. eta vs tors. theta energy: -63.240 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1924.314509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.314509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.714509 (E_RNA) where: Base-Base interactions energy: -1099.472 where: short stacking energy: -472.126 Base-Backbone interact. energy: -0.517 local terms energy: -523.725781 where: bonds (distance) C4'-P energy: -103.470 bonds (distance) P-C4' energy: -92.655 flat angles C4'-P-C4' energy: -101.145 flat angles P-C4'-P energy: -69.977 tors. eta vs tors. theta energy: -156.479 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1861.758144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.758144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.158144 (E_RNA) where: Base-Base interactions energy: -1070.013 where: short stacking energy: -459.862 Base-Backbone interact. energy: -0.881 local terms energy: -490.264819 where: bonds (distance) C4'-P energy: -91.434 bonds (distance) P-C4' energy: -83.672 flat angles C4'-P-C4' energy: -99.987 flat angles P-C4'-P energy: -68.555 tors. eta vs tors. theta energy: -146.616 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1863.889691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.889691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.089691 (E_RNA) where: Base-Base interactions energy: -1056.050 where: short stacking energy: -447.576 Base-Backbone interact. energy: 0.566 local terms energy: -500.604830 where: bonds (distance) C4'-P energy: -85.716 bonds (distance) P-C4' energy: -76.512 flat angles C4'-P-C4' energy: -104.573 flat angles P-C4'-P energy: -76.526 tors. eta vs tors. theta energy: -157.278 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1765.499518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.499518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.499518 (E_RNA) where: Base-Base interactions energy: -1003.599 where: short stacking energy: -427.811 Base-Backbone interact. energy: -0.277 local terms energy: -464.624162 where: bonds (distance) C4'-P energy: -82.348 bonds (distance) P-C4' energy: -80.530 flat angles C4'-P-C4' energy: -95.995 flat angles P-C4'-P energy: -62.948 tors. eta vs tors. theta energy: -142.804 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1729.621179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.621179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.621179 (E_RNA) where: Base-Base interactions energy: -1024.820 where: short stacking energy: -413.431 Base-Backbone interact. energy: -0.868 local terms energy: -433.933855 where: bonds (distance) C4'-P energy: -74.754 bonds (distance) P-C4' energy: -71.310 flat angles C4'-P-C4' energy: -108.378 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -143.317 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1651.511544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.511544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.911544 (E_RNA) where: Base-Base interactions energy: -937.495 where: short stacking energy: -397.703 Base-Backbone interact. energy: -1.893 local terms energy: -420.523493 where: bonds (distance) C4'-P energy: -70.000 bonds (distance) P-C4' energy: -65.029 flat angles C4'-P-C4' energy: -92.974 flat angles P-C4'-P energy: -62.570 tors. eta vs tors. theta energy: -129.950 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -1655.725777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.725777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.925777 (E_RNA) where: Base-Base interactions energy: -917.102 where: short stacking energy: -373.868 Base-Backbone interact. energy: -1.489 local terms energy: -429.334614 where: bonds (distance) C4'-P energy: -79.520 bonds (distance) P-C4' energy: -72.998 flat angles C4'-P-C4' energy: -85.498 flat angles P-C4'-P energy: -56.151 tors. eta vs tors. theta energy: -135.169 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -1517.412655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.412655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.412655 (E_RNA) where: Base-Base interactions energy: -875.562 where: short stacking energy: -345.955 Base-Backbone interact. energy: 0.328 local terms energy: -381.177896 where: bonds (distance) C4'-P energy: -78.895 bonds (distance) P-C4' energy: -58.456 flat angles C4'-P-C4' energy: -77.772 flat angles P-C4'-P energy: -52.145 tors. eta vs tors. theta energy: -113.909 Dist. restrs. and SS energy: -261.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -1482.920036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.920036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.920036 (E_RNA) where: Base-Base interactions energy: -810.171 where: short stacking energy: -326.431 Base-Backbone interact. energy: -1.340 local terms energy: -392.409127 where: bonds (distance) C4'-P energy: -84.009 bonds (distance) P-C4' energy: -79.676 flat angles C4'-P-C4' energy: -74.773 flat angles P-C4'-P energy: -52.729 tors. eta vs tors. theta energy: -101.222 Dist. restrs. and SS energy: -279.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -1231.955846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.955846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.955846 (E_RNA) where: Base-Base interactions energy: -638.508 where: short stacking energy: -259.192 Base-Backbone interact. energy: -1.269 local terms energy: -340.178459 where: bonds (distance) C4'-P energy: -67.338 bonds (distance) P-C4' energy: -77.601 flat angles C4'-P-C4' energy: -69.202 flat angles P-C4'-P energy: -53.154 tors. eta vs tors. theta energy: -72.884 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1933.361988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.361988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.961988 (E_RNA) where: Base-Base interactions energy: -1099.915 where: short stacking energy: -468.939 Base-Backbone interact. energy: -1.175 local terms energy: -520.872005 where: bonds (distance) C4'-P energy: -85.009 bonds (distance) P-C4' energy: -94.941 flat angles C4'-P-C4' energy: -105.604 flat angles P-C4'-P energy: -75.020 tors. eta vs tors. theta energy: -160.298 Dist. restrs. and SS energy: -311.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1878.234890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.234890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.634890 (E_RNA) where: Base-Base interactions energy: -1063.824 where: short stacking energy: -452.982 Base-Backbone interact. energy: 1.551 local terms energy: -515.362008 where: bonds (distance) C4'-P energy: -90.607 bonds (distance) P-C4' energy: -98.570 flat angles C4'-P-C4' energy: -101.119 flat angles P-C4'-P energy: -69.895 tors. eta vs tors. theta energy: -155.171 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1806.104003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.104003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.904003 (E_RNA) where: Base-Base interactions energy: -1038.823 where: short stacking energy: -434.508 Base-Backbone interact. energy: -3.283 local terms energy: -477.797983 where: bonds (distance) C4'-P energy: -76.897 bonds (distance) P-C4' energy: -87.142 flat angles C4'-P-C4' energy: -101.374 flat angles P-C4'-P energy: -63.010 tors. eta vs tors. theta energy: -149.374 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1780.932847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.932847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.932847 (E_RNA) where: Base-Base interactions energy: -995.315 where: short stacking energy: -411.171 Base-Backbone interact. energy: -0.807 local terms energy: -487.810889 where: bonds (distance) C4'-P energy: -86.299 bonds (distance) P-C4' energy: -85.538 flat angles C4'-P-C4' energy: -101.382 flat angles P-C4'-P energy: -71.985 tors. eta vs tors. theta energy: -142.607 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1721.077650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.077650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.677650 (E_RNA) where: Base-Base interactions energy: -1003.971 where: short stacking energy: -413.346 Base-Backbone interact. energy: -0.579 local terms energy: -441.128033 where: bonds (distance) C4'-P energy: -81.333 bonds (distance) P-C4' energy: -79.949 flat angles C4'-P-C4' energy: -96.604 flat angles P-C4'-P energy: -50.270 tors. eta vs tors. theta energy: -132.972 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1700.771213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.771213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.371213 (E_RNA) where: Base-Base interactions energy: -968.108 where: short stacking energy: -394.441 Base-Backbone interact. energy: -0.323 local terms energy: -456.939551 where: bonds (distance) C4'-P energy: -58.965 bonds (distance) P-C4' energy: -101.248 flat angles C4'-P-C4' energy: -98.703 flat angles P-C4'-P energy: -62.975 tors. eta vs tors. theta energy: -135.049 Dist. restrs. and SS energy: -275.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -1624.193350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.193350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.393350 (E_RNA) where: Base-Base interactions energy: -908.806 where: short stacking energy: -358.197 Base-Backbone interact. energy: -0.676 local terms energy: -433.911312 where: bonds (distance) C4'-P energy: -72.019 bonds (distance) P-C4' energy: -90.621 flat angles C4'-P-C4' energy: -85.247 flat angles P-C4'-P energy: -62.361 tors. eta vs tors. theta energy: -123.663 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -1524.963172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.963172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.563172 (E_RNA) where: Base-Base interactions energy: -848.493 where: short stacking energy: -328.525 Base-Backbone interact. energy: -1.894 local terms energy: -390.176208 where: bonds (distance) C4'-P energy: -67.493 bonds (distance) P-C4' energy: -85.350 flat angles C4'-P-C4' energy: -75.078 flat angles P-C4'-P energy: -46.973 tors. eta vs tors. theta energy: -115.283 Dist. restrs. and SS energy: -284.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -1544.614318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.614318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.014318 (E_RNA) where: Base-Base interactions energy: -892.594 where: short stacking energy: -363.907 Base-Backbone interact. energy: -0.041 local terms energy: -387.378871 where: bonds (distance) C4'-P energy: -64.001 bonds (distance) P-C4' energy: -71.810 flat angles C4'-P-C4' energy: -80.318 flat angles P-C4'-P energy: -59.038 tors. eta vs tors. theta energy: -112.212 Dist. restrs. and SS energy: -264.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -1231.773862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.773862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.773862 (E_RNA) where: Base-Base interactions energy: -661.193 where: short stacking energy: -286.263 Base-Backbone interact. energy: 6.040 local terms energy: -342.620539 where: bonds (distance) C4'-P energy: -63.563 bonds (distance) P-C4' energy: -74.488 flat angles C4'-P-C4' energy: -68.429 flat angles P-C4'-P energy: -61.735 tors. eta vs tors. theta energy: -74.406 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1918.353422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.353422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.753422 (E_RNA) where: Base-Base interactions energy: -1106.475 where: short stacking energy: -494.098 Base-Backbone interact. energy: -1.979 local terms energy: -509.299576 where: bonds (distance) C4'-P energy: -91.800 bonds (distance) P-C4' energy: -85.104 flat angles C4'-P-C4' energy: -97.641 flat angles P-C4'-P energy: -73.070 tors. eta vs tors. theta energy: -161.685 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1870.453216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.453216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.453216 (E_RNA) where: Base-Base interactions energy: -1066.222 where: short stacking energy: -434.554 Base-Backbone interact. energy: -0.079 local terms energy: -498.152628 where: bonds (distance) C4'-P energy: -75.288 bonds (distance) P-C4' energy: -99.267 flat angles C4'-P-C4' energy: -96.916 flat angles P-C4'-P energy: -73.344 tors. eta vs tors. theta energy: -153.338 Dist. restrs. and SS energy: -306.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1809.057929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.057929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.657929 (E_RNA) where: Base-Base interactions energy: -1028.410 where: short stacking energy: -432.848 Base-Backbone interact. energy: 0.727 local terms energy: -487.974636 where: bonds (distance) C4'-P energy: -85.636 bonds (distance) P-C4' energy: -82.718 flat angles C4'-P-C4' energy: -105.069 flat angles P-C4'-P energy: -76.008 tors. eta vs tors. theta energy: -138.543 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1767.106413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.106413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.906413 (E_RNA) where: Base-Base interactions energy: -990.866 where: short stacking energy: -413.846 Base-Backbone interact. energy: 0.752 local terms energy: -463.793100 where: bonds (distance) C4'-P energy: -73.240 bonds (distance) P-C4' energy: -79.222 flat angles C4'-P-C4' energy: -98.535 flat angles P-C4'-P energy: -72.797 tors. eta vs tors. theta energy: -139.999 Dist. restrs. and SS energy: -313.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1703.975454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.975454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.375454 (E_RNA) where: Base-Base interactions energy: -966.353 where: short stacking energy: -402.696 Base-Backbone interact. energy: 2.142 local terms energy: -448.165117 where: bonds (distance) C4'-P energy: -82.777 bonds (distance) P-C4' energy: -76.191 flat angles C4'-P-C4' energy: -104.320 flat angles P-C4'-P energy: -50.763 tors. eta vs tors. theta energy: -134.113 Dist. restrs. and SS energy: -291.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1724.420870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.420870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.820870 (E_RNA) where: Base-Base interactions energy: -978.604 where: short stacking energy: -410.880 Base-Backbone interact. energy: 0.671 local terms energy: -445.888366 where: bonds (distance) C4'-P energy: -85.757 bonds (distance) P-C4' energy: -76.145 flat angles C4'-P-C4' energy: -91.862 flat angles P-C4'-P energy: -57.157 tors. eta vs tors. theta energy: -134.967 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -1613.637596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.637596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.837596 (E_RNA) where: Base-Base interactions energy: -927.777 where: short stacking energy: -383.730 Base-Backbone interact. energy: -0.194 local terms energy: -404.866762 where: bonds (distance) C4'-P energy: -73.984 bonds (distance) P-C4' energy: -78.122 flat angles C4'-P-C4' energy: -75.670 flat angles P-C4'-P energy: -52.689 tors. eta vs tors. theta energy: -124.402 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -1566.152349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.152349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.952349 (E_RNA) where: Base-Base interactions energy: -870.440 where: short stacking energy: -350.911 Base-Backbone interact. energy: -0.585 local terms energy: -399.926947 where: bonds (distance) C4'-P energy: -69.611 bonds (distance) P-C4' energy: -86.786 flat angles C4'-P-C4' energy: -71.009 flat angles P-C4'-P energy: -58.071 tors. eta vs tors. theta energy: -114.450 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -1515.467222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.467222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.267222 (E_RNA) where: Base-Base interactions energy: -853.594 where: short stacking energy: -334.334 Base-Backbone interact. energy: -1.846 local terms energy: -373.827070 where: bonds (distance) C4'-P energy: -61.666 bonds (distance) P-C4' energy: -64.532 flat angles C4'-P-C4' energy: -90.118 flat angles P-C4'-P energy: -51.084 tors. eta vs tors. theta energy: -106.427 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -1145.567664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.567664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.767664 (E_RNA) where: Base-Base interactions energy: -609.767 where: short stacking energy: -242.507 Base-Backbone interact. energy: 4.003 local terms energy: -295.003789 where: bonds (distance) C4'-P energy: -70.600 bonds (distance) P-C4' energy: -70.575 flat angles C4'-P-C4' energy: -75.680 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1944.175565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.175565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.775565 (E_RNA) where: Base-Base interactions energy: -1120.816 where: short stacking energy: -493.786 Base-Backbone interact. energy: -0.124 local terms energy: -520.835743 where: bonds (distance) C4'-P energy: -91.892 bonds (distance) P-C4' energy: -97.033 flat angles C4'-P-C4' energy: -104.124 flat angles P-C4'-P energy: -66.315 tors. eta vs tors. theta energy: -161.471 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1921.577247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.577247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.977247 (E_RNA) where: Base-Base interactions energy: -1097.656 where: short stacking energy: -486.928 Base-Backbone interact. energy: 5.488 local terms energy: -510.809609 where: bonds (distance) C4'-P energy: -78.097 bonds (distance) P-C4' energy: -89.472 flat angles C4'-P-C4' energy: -103.634 flat angles P-C4'-P energy: -80.666 tors. eta vs tors. theta energy: -158.941 Dist. restrs. and SS energy: -318.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1810.944207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.944207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.744207 (E_RNA) where: Base-Base interactions energy: -1035.986 where: short stacking energy: -448.775 Base-Backbone interact. energy: -2.670 local terms energy: -468.088562 where: bonds (distance) C4'-P energy: -77.782 bonds (distance) P-C4' energy: -89.324 flat angles C4'-P-C4' energy: -97.605 flat angles P-C4'-P energy: -53.789 tors. eta vs tors. theta energy: -149.588 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1787.165125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.165125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.565125 (E_RNA) where: Base-Base interactions energy: -1037.356 where: short stacking energy: -422.705 Base-Backbone interact. energy: -1.287 local terms energy: -474.921786 where: bonds (distance) C4'-P energy: -78.627 bonds (distance) P-C4' energy: -80.602 flat angles C4'-P-C4' energy: -104.065 flat angles P-C4'-P energy: -68.758 tors. eta vs tors. theta energy: -142.870 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1737.670857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.670857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.270857 (E_RNA) where: Base-Base interactions energy: -993.555 where: short stacking energy: -424.862 Base-Backbone interact. energy: 3.172 local terms energy: -444.887880 where: bonds (distance) C4'-P energy: -72.476 bonds (distance) P-C4' energy: -82.731 flat angles C4'-P-C4' energy: -85.776 flat angles P-C4'-P energy: -59.590 tors. eta vs tors. theta energy: -144.315 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1678.924524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.924524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.324524 (E_RNA) where: Base-Base interactions energy: -976.500 where: short stacking energy: -407.982 Base-Backbone interact. energy: -0.091 local terms energy: -428.733696 where: bonds (distance) C4'-P energy: -74.755 bonds (distance) P-C4' energy: -82.389 flat angles C4'-P-C4' energy: -80.989 flat angles P-C4'-P energy: -56.660 tors. eta vs tors. theta energy: -133.941 Dist. restrs. and SS energy: -273.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -1641.506630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.506630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.106630 (E_RNA) where: Base-Base interactions energy: -915.687 where: short stacking energy: -385.034 Base-Backbone interact. energy: -2.085 local terms energy: -430.334814 where: bonds (distance) C4'-P energy: -73.753 bonds (distance) P-C4' energy: -85.280 flat angles C4'-P-C4' energy: -81.608 flat angles P-C4'-P energy: -53.065 tors. eta vs tors. theta energy: -136.629 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -1567.802648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.802648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.602648 (E_RNA) where: Base-Base interactions energy: -886.935 where: short stacking energy: -354.685 Base-Backbone interact. energy: 0.276 local terms energy: -394.943576 where: bonds (distance) C4'-P energy: -62.299 bonds (distance) P-C4' energy: -71.468 flat angles C4'-P-C4' energy: -77.781 flat angles P-C4'-P energy: -61.457 tors. eta vs tors. theta energy: -121.938 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -1526.011060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.011060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.611060 (E_RNA) where: Base-Base interactions energy: -849.171 where: short stacking energy: -344.349 Base-Backbone interact. energy: -1.512 local terms energy: -408.927235 where: bonds (distance) C4'-P energy: -76.148 bonds (distance) P-C4' energy: -66.140 flat angles C4'-P-C4' energy: -85.309 flat angles P-C4'-P energy: -65.035 tors. eta vs tors. theta energy: -116.295 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -1156.159178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.159178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.759178 (E_RNA) where: Base-Base interactions energy: -636.567 where: short stacking energy: -236.053 Base-Backbone interact. energy: 0.639 local terms energy: -262.831088 where: bonds (distance) C4'-P energy: -67.321 bonds (distance) P-C4' energy: -63.288 flat angles C4'-P-C4' energy: -54.129 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -53.482 Dist. restrs. and SS energy: -257.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1946.060644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.060644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.860644 (E_RNA) where: Base-Base interactions energy: -1129.868 where: short stacking energy: -483.566 Base-Backbone interact. energy: 1.773 local terms energy: -513.765798 where: bonds (distance) C4'-P energy: -83.275 bonds (distance) P-C4' energy: -92.817 flat angles C4'-P-C4' energy: -108.157 flat angles P-C4'-P energy: -68.928 tors. eta vs tors. theta energy: -160.589 Dist. restrs. and SS energy: -304.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1896.497396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.497396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.097396 (E_RNA) where: Base-Base interactions energy: -1090.554 where: short stacking energy: -461.850 Base-Backbone interact. energy: 1.422 local terms energy: -504.965242 where: bonds (distance) C4'-P energy: -85.193 bonds (distance) P-C4' energy: -86.809 flat angles C4'-P-C4' energy: -108.109 flat angles P-C4'-P energy: -69.973 tors. eta vs tors. theta energy: -154.881 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -1831.320197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.320197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.920197 (E_RNA) where: Base-Base interactions energy: -1043.936 where: short stacking energy: -446.189 Base-Backbone interact. energy: -1.034 local terms energy: -483.950559 where: bonds (distance) C4'-P energy: -78.244 bonds (distance) P-C4' energy: -89.123 flat angles C4'-P-C4' energy: -98.833 flat angles P-C4'-P energy: -69.128 tors. eta vs tors. theta energy: -148.622 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -1788.248255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.248255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.648255 (E_RNA) where: Base-Base interactions energy: -1030.095 where: short stacking energy: -433.640 Base-Backbone interact. energy: -1.863 local terms energy: -473.689747 where: bonds (distance) C4'-P energy: -79.069 bonds (distance) P-C4' energy: -88.433 flat angles C4'-P-C4' energy: -96.922 flat angles P-C4'-P energy: -70.704 tors. eta vs tors. theta energy: -138.562 Dist. restrs. and SS energy: -282.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -1721.934677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.934677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.934677 (E_RNA) where: Base-Base interactions energy: -965.681 where: short stacking energy: -416.234 Base-Backbone interact. energy: -1.418 local terms energy: -457.835547 where: bonds (distance) C4'-P energy: -72.795 bonds (distance) P-C4' energy: -79.783 flat angles C4'-P-C4' energy: -106.018 flat angles P-C4'-P energy: -57.612 tors. eta vs tors. theta energy: -141.628 Dist. restrs. and SS energy: -297.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1682.141123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.141123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.541123 (E_RNA) where: Base-Base interactions energy: -953.435 where: short stacking energy: -394.745 Base-Backbone interact. energy: -0.449 local terms energy: -427.657571 where: bonds (distance) C4'-P energy: -86.540 bonds (distance) P-C4' energy: -66.149 flat angles C4'-P-C4' energy: -85.676 flat angles P-C4'-P energy: -59.306 tors. eta vs tors. theta energy: -129.986 Dist. restrs. and SS energy: -300.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -1633.115201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.115201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.115201 (E_RNA) where: Base-Base interactions energy: -949.108 where: short stacking energy: -377.174 Base-Backbone interact. energy: -1.752 local terms energy: -412.255498 where: bonds (distance) C4'-P energy: -61.368 bonds (distance) P-C4' energy: -74.051 flat angles C4'-P-C4' energy: -87.606 flat angles P-C4'-P energy: -51.465 tors. eta vs tors. theta energy: -137.766 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -1527.215867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.215867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.815867 (E_RNA) where: Base-Base interactions energy: -835.003 where: short stacking energy: -356.701 Base-Backbone interact. energy: 0.603 local terms energy: -399.415704 where: bonds (distance) C4'-P energy: -67.152 bonds (distance) P-C4' energy: -66.004 flat angles C4'-P-C4' energy: -90.388 flat angles P-C4'-P energy: -54.861 tors. eta vs tors. theta energy: -121.010 Dist. restrs. and SS energy: -293.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -1527.675324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.675324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.275324 (E_RNA) where: Base-Base interactions energy: -881.390 where: short stacking energy: -336.122 Base-Backbone interact. energy: -1.558 local terms energy: -378.327473 where: bonds (distance) C4'-P energy: -80.558 bonds (distance) P-C4' energy: -56.673 flat angles C4'-P-C4' energy: -78.391 flat angles P-C4'-P energy: -56.926 tors. eta vs tors. theta energy: -105.779 Dist. restrs. and SS energy: -266.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -1127.817340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.817340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.017340 (E_RNA) where: Base-Base interactions energy: -580.837 where: short stacking energy: -235.253 Base-Backbone interact. energy: -0.965 local terms energy: -328.215576 where: bonds (distance) C4'-P energy: -64.031 bonds (distance) P-C4' energy: -68.119 flat angles C4'-P-C4' energy: -84.867 flat angles P-C4'-P energy: -53.261 tors. eta vs tors. theta energy: -57.939 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1933.536576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.536576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.136576 (E_RNA) where: Base-Base interactions energy: -1103.707 where: short stacking energy: -486.596 Base-Backbone interact. energy: -0.515 local terms energy: -526.913888 where: bonds (distance) C4'-P energy: -89.216 bonds (distance) P-C4' energy: -89.747 flat angles C4'-P-C4' energy: -107.360 flat angles P-C4'-P energy: -78.965 tors. eta vs tors. theta energy: -161.626 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1883.710821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.710821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.510821 (E_RNA) where: Base-Base interactions energy: -1090.634 where: short stacking energy: -473.287 Base-Backbone interact. energy: 0.292 local terms energy: -498.169272 where: bonds (distance) C4'-P energy: -85.614 bonds (distance) P-C4' energy: -88.220 flat angles C4'-P-C4' energy: -101.717 flat angles P-C4'-P energy: -61.853 tors. eta vs tors. theta energy: -160.764 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -1837.803151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.803151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.003151 (E_RNA) where: Base-Base interactions energy: -1048.250 where: short stacking energy: -452.389 Base-Backbone interact. energy: -2.236 local terms energy: -479.516774 where: bonds (distance) C4'-P energy: -93.716 bonds (distance) P-C4' energy: -80.691 flat angles C4'-P-C4' energy: -84.996 flat angles P-C4'-P energy: -71.276 tors. eta vs tors. theta energy: -148.838 Dist. restrs. and SS energy: -307.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -1769.865670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.865670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.465670 (E_RNA) where: Base-Base interactions energy: -998.048 where: short stacking energy: -420.912 Base-Backbone interact. energy: -2.563 local terms energy: -466.854555 where: bonds (distance) C4'-P energy: -83.940 bonds (distance) P-C4' energy: -89.440 flat angles C4'-P-C4' energy: -95.849 flat angles P-C4'-P energy: -56.362 tors. eta vs tors. theta energy: -141.263 Dist. restrs. and SS energy: -302.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -1730.765713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.765713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.765713 (E_RNA) where: Base-Base interactions energy: -1024.362 where: short stacking energy: -429.074 Base-Backbone interact. energy: 0.339 local terms energy: -454.742741 where: bonds (distance) C4'-P energy: -83.068 bonds (distance) P-C4' energy: -68.425 flat angles C4'-P-C4' energy: -97.625 flat angles P-C4'-P energy: -65.593 tors. eta vs tors. theta energy: -140.031 Dist. restrs. and SS energy: -252.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1687.128195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.128195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.928195 (E_RNA) where: Base-Base interactions energy: -953.057 where: short stacking energy: -401.082 Base-Backbone interact. energy: -0.905 local terms energy: -446.966481 where: bonds (distance) C4'-P energy: -83.845 bonds (distance) P-C4' energy: -80.708 flat angles C4'-P-C4' energy: -92.037 flat angles P-C4'-P energy: -57.851 tors. eta vs tors. theta energy: -132.525 Dist. restrs. and SS energy: -286.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -1650.148565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.148565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.348565 (E_RNA) where: Base-Base interactions energy: -959.942 where: short stacking energy: -412.541 Base-Backbone interact. energy: 1.286 local terms energy: -410.692845 where: bonds (distance) C4'-P energy: -84.182 bonds (distance) P-C4' energy: -61.085 flat angles C4'-P-C4' energy: -85.861 flat angles P-C4'-P energy: -38.810 tors. eta vs tors. theta energy: -140.754 Dist. restrs. and SS energy: -280.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -1512.004357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.004357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.804357 (E_RNA) where: Base-Base interactions energy: -830.018 where: short stacking energy: -338.255 Base-Backbone interact. energy: -2.876 local terms energy: -383.910480 where: bonds (distance) C4'-P energy: -57.152 bonds (distance) P-C4' energy: -74.717 flat angles C4'-P-C4' energy: -76.941 flat angles P-C4'-P energy: -60.297 tors. eta vs tors. theta energy: -114.804 Dist. restrs. and SS energy: -295.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -1504.923781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.923781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.923781 (E_RNA) where: Base-Base interactions energy: -821.700 where: short stacking energy: -333.786 Base-Backbone interact. energy: -1.181 local terms energy: -412.042758 where: bonds (distance) C4'-P energy: -80.747 bonds (distance) P-C4' energy: -81.227 flat angles C4'-P-C4' energy: -84.127 flat angles P-C4'-P energy: -51.322 tors. eta vs tors. theta energy: -114.620 Dist. restrs. and SS energy: -270.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -1117.663904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.663904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.263904 (E_RNA) where: Base-Base interactions energy: -597.060 where: short stacking energy: -242.090 Base-Backbone interact. energy: -0.223 local terms energy: -280.980935 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -55.829 flat angles C4'-P-C4' energy: -81.750 flat angles P-C4'-P energy: -40.102 tors. eta vs tors. theta energy: -56.693 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 55794321 moves confirmed later: 58902189 all moves confirmed: 114696510 percent of confirmed moves: 14.337064 current total energy: -1858.717533 recalc. total energy: -1858.717533 replica 10 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 63547945 moves confirmed later: 68816760 all moves confirmed: 132364705 percent of confirmed moves: 16.545588 current total energy: -1818.880716 recalc. total energy: -1818.880716 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 62583664 moves confirmed later: 67550866 all moves confirmed: 130134530 percent of confirmed moves: 16.266816 current total energy: -1757.237428 recalc. total energy: -1757.237428 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 64569301 moves confirmed later: 70247622 all moves confirmed: 134816923 percent of confirmed moves: 16.852115 current total energy: -1695.935229 recalc. total energy: -1695.935229 replica 2 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 67264644 moves confirmed later: 73438100 all moves confirmed: 140702744 percent of confirmed moves: 17.587843 current total energy: -1607.076132 recalc. total energy: -1607.076132 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 72598709 moves confirmed later: 80516886 all moves confirmed: 153115595 percent of confirmed moves: 19.139449 current total energy: -1646.142411 recalc. total energy: -1646.142411 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 64955959 moves confirmed later: 70420027 all moves confirmed: 135375986 percent of confirmed moves: 16.921998 current total energy: -1480.996791 recalc. total energy: -1480.996791 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 75936830 moves confirmed later: 84753702 all moves confirmed: 160690532 percent of confirmed moves: 20.086316 current total energy: -1338.210296 recalc. total energy: -1338.210296 replica 4 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 98273475 moves confirmed later: 113388126 all moves confirmed: 211661601 percent of confirmed moves: 26.457700 current total energy: -1336.973817 recalc. total energy: -1336.973817 replica 7 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 84640128 moves confirmed later: 95640780 all moves confirmed: 180280908 percent of confirmed moves: 22.535114 current total energy: -975.953718 recalc. total energy: -975.953718 Time of doing 8000000 iterations: 32169.880 seconds